Error: Blacs setup failed. parameter 6 had an illegal value in function descinit in rdiag

Asked by Franco Moitzi on 2018-09-09

I was compiling SIESTA (4.0.X) on a Xeon E5-2690 with the newest Intel Fortran compiler 18.0, mkl in parallel and intelmpi

When I am trying to run the example SiH in parallel, I encounter the following RUNTIME error when I try to run it on multiple processors:

                     ====================================
                        Begin CG opt. move = 0
                     ====================================

outcell: Unit cell vectors (Ang):
       10.860000 0.000000 0.000000
        0.000000 10.860000 0.000000
        0.000000 0.000000 10.860000

outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1280.8241
Gamma-point calculation with multiply-connected orbital pairs
Gamma-point calculation with multiply-connected orbital pairs
Folding of H and S implicitly performed
Folding of H and S implicitly performed
New_DM. Step: 1
Initializing Density Matrix...

iodm: Reading Density Matrix from files
 Read DM has different structure. Fixing...
New grid distribution: 1
           1 1: 24 1: 24 1: 12
           2 1: 24 1: 24 13: 24

InitMesh: MESH = 48 x 48 x 48 = 110592
InitMesh: (bp) = 24 x 24 x 24 = 13824
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
ExtMesh (bp) on 0 = 56 x 56 x 44 = 137984
New grid distribution: 2
           1 1: 24 1: 24 1: 12
           2 1: 24 1: 24 13: 24
New grid distribution: 3
           1 1: 24 1: 24 1: 12
           2 1: 24 1: 24 13: 24
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 56 x 56 x 44 = 137984
PhiOnMesh: Number of (b)points on node 0 = 6912
PhiOnMesh: nlist on node 0 = 201015
{ 0, 0}: On entry to { 0, 1}: On entry to
DESCINIT parameter number 6 had an illegal value

DERROR : Blacs setup has failed in rdiag!
ESCStopping Program from Node: 1
ERROR : Blacs setup has failed in rdiag!
Stopping Program from Node: 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1

What can be the cause of it?

Because the parameter in the specified function descinit in rdiag.f is hardcoded to 0.
What i have done so far was changing the optimization flag, but the error persists.

What I found out, is that it has to do with the Blacs process grid, but i don't know how to change the setting correctly.

Question information

Language:
English Edit question
Status:
Answered
For:
Siesta Edit question
Assignee:
No assignee Edit question
Last query:
2018-09-10
Last reply:
2018-09-11
Nick Papior (nickpapior) said : #1

Could you provide more information:

1) Siesta version
2) arch.make
3) return value of $(which mpirun) $(which mpiexec) from your compute nodes

Nick Papior (nickpapior) said : #2

More information needed

Franco Moitzi (francomoitzi) said : #3

I code the same error on my local machine, when I tried to install it in parallel. I am using the newest version of the MKL and the Intel Compiler:

SIESTA version: 4.0.2

I am using the intel mpi compiler wrapper mpiifort for the compilation:

As I said before changing the optimization flags doesn't have an influence:

The MKL is linked statically.

arch.make file:

SIESTA_ARCH=intel-mpi
FC=mpiifort

FFLAGS = -O2 -xHost -fp-model precise -prec-sqrt -prec-div \
     -fimf-precision=high -ip -mp1 -fpp -heap-arrays 1024 -i4 \
   -double-size 64 -real-size 32 \
     -warn unused,truncated_source,uncalled,declarations,usage
FFLAGS_SPECIAL= -O1 -xHost -ip -mp1 -fpp -heap-arrays 1024 -i4 \
    -double-size 64 -real-size 32 \
        -warn unused,truncated_source,uncalled,declarations,usage

DUMMY_FOX=--enable-dummy
FFLAGS_DEBUG=-g -O0 -debug full -traceback -C
LDFLAGS= -static-intel -static-libgcc
RANLIB=ranlib
FC_SERIAL=mpiifort
#
NETCDF_LIBS=
NETCDF_INTERFACE=
FPPFLAGS_CDF=

MPI_INTERFACE=libmpi_f90.a
MKL_INCLUDE=-I$(MKLROOT)/include/intel64/ilp64
MPI_LIBS=-L$(I_MPI_ROOT)/intel64/lib -lmpi
MKL_LIBS=$(MKLROOT)/lib/intel64
MPI_INCLUDE=-I$(I_MPI_ROOT)/intel64/include
INCFLAGS=$(MPI_INCLUDE) $(MKL_INCLUDE)
#
FPPFLAGS_MPI=-DMPI -DMPI_TIMING -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DSIESTA__NO_MRRR
##
NETCDF_LIBS=
NETCDF_INTERFACE=
##
LIBS= $(MPI_LIB) -mkl=parallel \
  ${MKLROOT}/lib/intel64/libmkl_blas95_ilp64.a \
  ${MKLROOT}/lib/intel64/libmkl_scalapack_ilp64.a \
  -Wl,--start-group \
  ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a \
  ${MKLROOT}/lib/intel64/libmkl_sequential.a \
  ${MKLROOT}/lib/intel64/libmkl_core.a \
  ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a \
  -Wl,--end-group -lstdc++ -lpthread -lm -ldl
#
SYS=nag
FPPFLAGS= $(FPPFLAGS_CDF) $(FPPFLAGS_MPI)
##
atom.o: atom.F
 $(FC) -c $(FFLAGS_SPECIAL) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
state_analysis.o: state_analysis.F
 $(FC) -c $(FFLAGS_SPECIAL) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
.F.o:
 $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $<
.f.o:
 $(FC) -c $(FFLAGS) $(INCFLAGS) $<
.F90.o:
 $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $<
.f90.o:
 $(FC) -c $(FFLAGS) $(INCFLAGS) $<

The ERROR CODE of the BLACS_GRIDINFO subroutine is: -6

http://www.netlib.org/scalapack/explore-html/dd/d22/descinit_8f_source.html

ERROR Code of mpirun:

PhiOnMesh: nlist on node 0 = 100450
[1] Gather(): algo #3 is selected
[2] Gather(): algo #3 is selected
[0] Gather(): algo #3 is selected
[3] Gather(): algo #3 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[1] Allreduce(): algo #7 is selected
[2] Allreduce(): algo #7 is selected
[3] Allreduce(): algo #7 is selected
[0] Allreduce(): algo #7 is selected
[2] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[0] Allreduce(): algo #7 is selected
[3] Allreduce(): algo #7 is selected
[2] Allreduce(): algo #7 is selected
[1] Allreduce(): algo #7 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[0] Allreduce(): algo #7 is selected
[3] Allreduce(): algo #7 is selected
[2] Allreduce(): algo #7 is selected
[1] Allreduce(): algo #7 is selected
[1] Allgather(): algo #1 is selected
[2] Allgather(): algo #1 is selected
[3] Allgather(): algo #1 is selected
[0] Allgather(): algo #1 is selected
[1] Allreduce(): algo #7 is selected
[2] Allreduce(): algo #7 is selected
[3] Allreduce(): algo #7 is selected
[0] Allreduce(): algo #7 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[3] Bcast(): algo #8 is selected
[2] Bcast(): algo #8 is selected
[1] Bcast(): algo #8 is selected
[0] Bcast(): algo #8 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[2] Allreduce(): algo #1 is selected
[0] Allreduce(): algo #1 is selected
[1] Allreduce(): algo #1 is selected
[3] Allreduce(): algo #1 is selected
{ 0, 0}: On entry to
D{ 0, 1}: On entry to
DESC{ 0, 2}: On entry to
DESCINIT parameter number 6 had an illegal value
{ 0, 3}: On entry to
DESCINIT parameter number 6 had an illegal value
ESCINIT parameter number 6 had an illegal value
INIT parameter number 6 had an illegal value
          -6
ERROR : Blacs setup has failed in rdiag!
          -6
          -6
          -6
Stopping Program from Node: 0
ERROR : Blacs setup has failed in rdiag!
Stopping Program from Node: 0
ERROR : Blacs setup has failed in rdiag!
ERROR : Blacs setup has failed in rdiag!
ERROR : Blacs setup has failed in rdiag!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[proxy:0:0@franco-X783X] got pmi command (from 12): abort
exitcode=1
[proxy:0:0@franco-X783X] we don't understand this command abort; forwarding upstream
[mpiexec@franco-X783X] [pgid: 0] got PMI command: cmd=abort exitcode=1

Comment:

We are relying on the MKL because it provides also support for our Phi.

Nick Papior (nickpapior) said : #4

I have never tried with the ILP64 libraries. I suspect these are the culprit.
You should probably use the LP64 libraries (that is what I have always used).

Franco Moitzi (francomoitzi) said : #5

I changed to LP64 now but:

PhiOnMesh: Number of (b)points on node 0 = 3456
PhiOnMesh: nlist on node 0 = 100450
           0
           0
           0
           0
{ 0, 0}: On entry to
PDSTEDC parameter number 10 had an illegal value
{ 0, 1}: On entry to
PDSTEDC parameter number 10 had an illegal value
{ 1, 0}: On entry to
PDSTEDC parameter number 10 had an illegal value
{ 1, 1}: On entry to
PDSTEDC parameter number 10 had an illegal value
Illegal argument to standard eigensolver
Stopping Program from Node: 0
Illegal argument to standard eigensolver
Stopping Program from Node: 0
Illegal argument to standard eigensolver
Illegal argument to standard eigensolver
Illegal argument to standard eigensolver
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[proxy:0:0@franco-X783X] got pmi command (from 12): abort
exitcode=1
[proxy:0:0@franco-X783X] we don't understand this command abort; forwarding upstream
[mpiexec@franco-X783X] [pgid: 0] got PMI command: cmd=abort exitcode=1

Nick Papior (nickpapior) said : #6

Could you attach the full output

Franco Moitzi (francomoitzi) said : #7

Here it is the full output:

Intel(R) Parallel Studio XE 2018 Update 3 for Linux*
Copyright (C) 2009-2018 Intel Corporation. All rights reserved.
host: franco-X783X

==================================================================================================
mpiexec options:
----------------
  Base path: /opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin/
  Launcher: ssh
  Debug level: 1
  Enable X: -1

  Global environment:
  -------------------
    I_MPI_PERHOST=allcores
    LD_LIBRARY_PATH=/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/../tbb/lib/intel64_lin/gcc4.4:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib
    LIBRARY_PATH=/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/../tbb/lib/intel64_lin/gcc4.4
    LESSOPEN=| /usr/bin/lesspipe %s
    I_MPI_SHM_LMT=shm
    USER=franco
    XDG_SEAT=seat0
    SSH_AGENT_PID=2453
    INTEL_PYTHONHOME=/opt/intel/debugger_2018/python/intel64/
    <email address hidden>
    SHLVL=1
    INTEL_LICENSE_FILE=/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses
    OLDPWD=/home/franco/SIESTA/siesta-4.0.2/Obj
    HOME=/home/franco
    MDM_LANG=en_US.UTF-8
    XDG_SESSION_COOKIE=2a5d5f96ef9147c0b35535562b32d0ff-1536577417.771259-1353775967
    DESKTOP_SESSION=cinnamon
    QT_STYLE_OVERRIDE=gtk
    ADVISOR_2018_DIR=/opt/intel/advisor_2018.3.0.558307
    IPPROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp
    QT_LINUX_ACCESSIBILITY_ALWAYS_ON=1
    GTK_MODULES=gail:atk-bridge
    DAALROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/daal
    LC_MONETARY=th_TH.UTF-8
    MPM_LAUNCHER=/opt/intel/debugger_2018/mpm/mic/bin/start_mpm.sh
    GDM_XSERVER_LOCATION=local
    DBUS_SESSION_BUS_ADDRESS=unix:abstract=/tmp/dbus-P8uJ4uJCD4,guid=bbcc90bbad7210dc7d2899d25b964f8a
    VT_ADD_LIBS=-ldwarf -lelf -lvtunwind -lm -lpthread
    TBBROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb
    I_MPI_PRINT_VERSION=enable
    CPLUS_INCLUDE_PATH=/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include
    MDMSESSION=cinnamon
    I_MPI_PIN_CELL=core
    MANDATORY_PATH=/usr/share/gconf/cinnamon.mandatory.path
    INFOPATH=/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/
    VT_ROOT=/opt/intel/itac/2018.3.022
    LOGNAME=franco
    WINDOWID=37748742
    DESKTOP_AUTOSTART_ID=1016188dc812593beb153657741841814900000023850001
    PSTLROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl
    VT_ARCH=intel64
    _=/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin/mpirun
    DEFAULTS_PATH=/usr/share/gconf/cinnamon.default.path
    PKG_CONFIG_PATH=/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig
    XDG_SESSION_ID=c1
    TERM=xterm-256color
    GDBSERVER_MIC=/opt/intel/debugger_2018/gdb/targets/intel64/x200/bin/gdbserver
    USERNAME=franco
    GTK_OVERLAY_SCROLLING=1
    GNOME_DESKTOP_SESSION_ID=this-is-deprecated
    I_MPI_PIN=enable
    WINDOWPATH=7
    PATH=/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/home/franco/Ovito/ovito-3.0.0-dev209-x86_64/bin/:/home/franco/Ovito/ovito-2.9.0-x86_64/bin:/home/franco/SIESTA/siesta-4.0.2/Obj:/usr/local/cuda-9.2/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin
    CLCK_ROOT=/opt/intel/clck/2018.3
    SESSION_MANAGER=local/franco-X783X:@/tmp/.ICE-unix/2385,unix/franco-X783X:/tmp/.ICE-unix/2385
    LC_ADDRESS=th_TH.UTF-8
    XDG_RUNTIME_DIR=/run/user/1000
    INSPECTOR_2018_DIR=/opt/intel/inspector_2018.3.0.558189
    LC_TELEPHONE=th_TH.UTF-8
    LANG=en_US.UTF-8
    XDG_CURRENT_DESKTOP=X-Cinnamon
    LS_COLORS=rs=0:di=01;34:ln=01;36:mh=00:pi=40;33:so=01;35:do=01;35:bd=40;33;01:cd=40;33;01:or=40;31;01:mi=00:su=37;41:sg=30;43:ca=30;41:tw=30;42:ow=34;42:st=37;44:ex=01;32:*.tar=01;31:*.tgz=01;31:*.arc=01;31:*.arj=01;31:*.taz=01;31:*.lha=01;31:*.lz4=01;31:*.lzh=01;31:*.lzma=01;31:*.tlz=01;31:*.txz=01;31:*.tzo=01;31:*.t7z=01;31:*.zip=01;31:*.z=01;31:*.Z=01;31:*.dz=01;31:*.gz=01;31:*.lrz=01;31:*.lz=01;31:*.lzo=01;31:*.xz=01;31:*.bz2=01;31:*.bz=01;31:*.tbz=01;31:*.tbz2=01;31:*.tz=01;31:*.deb=01;31:*.rpm=01;31:*.jar=01;31:*.war=01;31:*.ear=01;31:*.sar=01;31:*.rar=01;31:*.alz=01;31:*.ace=01;31:*.zoo=01;31:*.cpio=01;31:*.7z=01;31:*.rz=01;31:*.cab=01;31:*.jpg=01;35:*.jpeg=01;35:*.gif=01;35:*.bmp=01;35:*.pbm=01;35:*.pgm=01;35:*.ppm=01;35:*.tga=01;35:*.xbm=01;35:*.xpm=01;35:*.tif=01;35:*.tiff=01;35:*.png=01;35:*.svg=01;35:*.svgz=01;35:*.mng=01;35:*.pcx=01;35:*.mov=01;35:*.mpg=01;35:*.mpeg=01;35:*.m2v=01;35:*.mkv=01;35:*.webm=01;35:*.ogm=01;35:*.mp4=01;35:*.m4v=01;35:*.mp4v=01;35:*.vob=01;35:*.qt=01;35:*.nuv=01;35:*.wmv=01;35:*.asf=01;35:*.rm=01;35:*.rmvb=01;35:*.flc=01;35:*.avi=01;35:*.fli=01;35:*.flv=01;35:*.gl=01;35:*.dl=01;35:*.xcf=01;35:*.xwd=01;35:*.yuv=01;35:*.cgm=01;35:*.emf=01;35:*.ogv=01;35:*.ogx=01;35:*.aac=00;36:*.au=00;36:*.flac=00;36:*.m4a=00;36:*.mid=00;36:*.midi=00;36:*.mka=00;36:*.mp3=00;36:*.mpc=00;36:*.ogg=00;36:*.ra=00;36:*.wav=00;36:*.oga=00;36:*.opus=00;36:*.spx=00;36:*.xspf=00;36:
    XDG_SESSION_DESKTOP=cinnamon
    XAUTHORITY=/home/franco/.Xauthority
    SSH_AUTH_SOCK=/run/user/1000/keyring/ssh
    SHELL=/bin/bash
    LC_NAME=th_TH.UTF-8
    QT_ACCESSIBILITY=1
    GDMSESSION=cinnamon
    MKLROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl
    VT_LIB_DIR=/opt/intel/itac/2018.3.022/intel64/lib
    LESSCLOSE=/usr/bin/lesspipe %s %s
    LC_MEASUREMENT=th_TH.UTF-8
    I_MPI_MPIRUN=mpirun
    NLSPATH=/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N
    LC_IDENTIFICATION=th_TH.UTF-8
    I_MPI_DEBUG=10
    CLASSPATH=/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar
    XDG_VTNR=7
    PWD=/home/franco/SIESTA/siesta-4.0.2/Examples/SiH
    VTUNE_AMPLIFIER_2018_DIR=/opt/intel/vtune_amplifier_2018.3.0.558279
    XDG_CONFIG_DIRS=/etc/xdg/xdg-cinnamon:/etc/xdg
    I_MPI_HYDRA_DEBUG=true
    VT_SLIB_DIR=/opt/intel/itac/2018.3.022/intel64/slib
    XDG_DATA_DIRS=/usr/share/cinnamon:/usr/share/gnome:/usr/local/share/:/usr/share/:/usr/share/mdm/
    LC_NUMERIC=th_TH.UTF-8
    MDM_XSERVER_LOCATION=local
    PYTHONPATH=/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi
    I_MPI_ROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi
    LC_PAPER=th_TH.UTF-8
    CPATH=/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include
    GDB_CROSS=/opt/intel/debugger_2018/gdb/intel64/bin/gdb-ia
    MANPATH=/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/usr/local/man:/usr/local/share/man:/usr/share/man::::::
    VTE_VERSION=4205
    VT_MPI=impi4

  Hydra internal environment:
  ---------------------------
    MPIR_CVAR_NEMESIS_ENABLE_CKPOINT=1
    GFORTRAN_UNBUFFERED_PRECONNECTED=y
    I_MPI_HYDRA_UUID=eb630000-fa48-039a-8275-050001017f00
    DAPL_NETWORK_PROCESS_NUM=4

  Intel(R) MPI Library specific variables:
  ----------------------------------------
    I_MPI_PERHOST=allcores
    I_MPI_SHM_LMT=shm
    I_MPI_PRINT_VERSION=enable
    I_MPI_PIN_CELL=core
    I_MPI_PIN=enable
    I_MPI_MPIRUN=mpirun
    I_MPI_DEBUG=10
    I_MPI_HYDRA_DEBUG=true
    I_MPI_ROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi
    I_MPI_HYDRA_UUID=eb630000-fa48-039a-8275-050001017f00

    Proxy information:
    *********************
      [1] proxy: franco-X783X (4 cores)
      Exec list: ../../Obj/siesta (4 processes);

==================================================================================================

[mpiexec@franco-X783X] Timeout set to -1 (-1 means infinite)
[mpiexec@franco-X783X] Got a control port string of franco-X783X:37120

Proxy launch args: /opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin/pmi_proxy --control-port franco-X783X:37120 --debug --pmi-connect alltoall --pmi-aggregate -s 0 --rmk user --launcher ssh --demux poll --pgid 0 --enable-stdin 1 --retries 10 --control-code 1280979976 --usize -2 --proxy-id

Arguments being passed to proxy 0:
--version 3.2 --iface-ip-env-name MPIR_CVAR_CH3_INTERFACE_HOSTNAME --hostname franco-X783X --global-core-map 0,4,4 --pmi-id-map 0,0 --global-process-count 4 --auto-cleanup 1 --pmi-kvsname kvs_25579_0 --pmi-process-mapping (vector,(0,1,4)) --binding cell=core;pin=on --topolib ipl --ckpointlib blcr --ckpoint-prefix /tmp --ckpoint-preserve 1 --ckpoint off --ckpoint-num -1 --global-inherited-env 95 'I_MPI_PERHOST=allcores' 'LD_LIBRARY_PATH=/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/itac/2018.3.022/intel64/slib:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/../tbb/lib/intel64_lin/gcc4.4:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib' 'LIBRARY_PATH=/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/clck/2018.3/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/../tbb/lib/intel64_lin/gcc4.4' 'LESSOPEN=| /usr/bin/lesspipe %s' 'I_MPI_SHM_LMT=shm' 'USER=franco' 'XDG_SEAT=seat0' 'SSH_AGENT_PID=2453' 'INTEL_PYTHONHOME=/opt/intel/debugger_2018/python/intel64/' '<email address hidden>' 'SHLVL=1' 'INTEL_LICENSE_FILE=/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/licenses:/opt/intel/licenses:/root/intel/licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses:/opt/intel/compilers_and_libraries_2018.3.222/linux/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/opt/intel/clck/2018.3/licenses:/opt/intel/licenses:/home/franco/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses' 'OLDPWD=/home/franco/SIESTA/siesta-4.0.2/Obj' 'HOME=/home/franco' 'MDM_LANG=en_US.UTF-8' 'XDG_SESSION_COOKIE=2a5d5f96ef9147c0b35535562b32d0ff-1536577417.771259-1353775967' 'DESKTOP_SESSION=cinnamon' 'QT_STYLE_OVERRIDE=gtk' 'ADVISOR_2018_DIR=/opt/intel/advisor_2018.3.0.558307' 'IPPROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp' 'QT_LINUX_ACCESSIBILITY_ALWAYS_ON=1' 'GTK_MODULES=gail:atk-bridge' 'DAALROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/daal' 'LC_MONETARY=th_TH.UTF-8' 'MPM_LAUNCHER=/opt/intel/debugger_2018/mpm/mic/bin/start_mpm.sh' 'GDM_XSERVER_LOCATION=local' 'DBUS_SESSION_BUS_ADDRESS=unix:abstract=/tmp/dbus-P8uJ4uJCD4,guid=bbcc90bbad7210dc7d2899d25b964f8a' 'VT_ADD_LIBS=-ldwarf -lelf -lvtunwind -lm -lpthread' 'TBBROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb' 'I_MPI_PRINT_VERSION=enable' 'CPLUS_INCLUDE_PATH=/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include:/opt/intel/clck/2018.3/include' 'MDMSESSION=cinnamon' 'I_MPI_PIN_CELL=core' 'MANDATORY_PATH=/usr/share/gconf/cinnamon.mandatory.path' 'INFOPATH=/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/:/opt/intel/documentation_2018/en/debugger//gdb-ia/info/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/info/' 'VT_ROOT=/opt/intel/itac/2018.3.022' 'LOGNAME=franco' 'WINDOWID=37748742' 'DESKTOP_AUTOSTART_ID=1016188dc812593beb153657741841814900000023850001' 'PSTLROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl' 'VT_ARCH=intel64' '_=/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin/mpirun' 'DEFAULTS_PATH=/usr/share/gconf/cinnamon.default.path' 'PKG_CONFIG_PATH=/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/bin/pkgconfig' 'XDG_SESSION_ID=c1' 'TERM=xterm-256color' 'GDBSERVER_MIC=/opt/intel/debugger_2018/gdb/targets/intel64/x200/bin/gdbserver' 'USERNAME=franco' 'GTK_OVERLAY_SCROLLING=1' 'GNOME_DESKTOP_SESSION_ID=this-is-deprecated' 'I_MPI_PIN=enable' 'WINDOWPATH=7' 'PATH=/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/opt/intel/advisor_2018.3.0.558307/bin64:/opt/intel/vtune_amplifier_2018.3.0.558279/bin64:/opt/intel/inspector_2018.3.0.558189/bin64:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/itac/2018.3.022/intel64/bin:/opt/intel/clck/2018.3/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/bin/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/home/franco/Ovito/ovito-3.0.0-dev209-x86_64/bin/:/home/franco/Ovito/ovito-2.9.0-x86_64/bin:/home/franco/SIESTA/siesta-4.0.2/Obj:/usr/local/cuda-9.2/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin:/opt/intel/parallel_studio_xe_2018.3.051/bin' 'CLCK_ROOT=/opt/intel/clck/2018.3' 'SESSION_MANAGER=local/franco-X783X:@/tmp/.ICE-unix/2385,unix/franco-X783X:/tmp/.ICE-unix/2385' 'LC_ADDRESS=th_TH.UTF-8' 'XDG_RUNTIME_DIR=/run/user/1000' 'INSPECTOR_2018_DIR=/opt/intel/inspector_2018.3.0.558189' 'LC_TELEPHONE=th_TH.UTF-8' 'LANG=en_US.UTF-8' 'XDG_CURRENT_DESKTOP=X-Cinnamon' 'LS_COLORS=rs=0:di=01;34:ln=01;36:mh=00:pi=40;33:so=01;35:do=01;35:bd=40;33;01:cd=40;33;01:or=40;31;01:mi=00:su=37;41:sg=30;43:ca=30;41:tw=30;42:ow=34;42:st=37;44:ex=01;32:*.tar=01;31:*.tgz=01;31:*.arc=01;31:*.arj=01;31:*.taz=01;31:*.lha=01;31:*.lz4=01;31:*.lzh=01;31:*.lzma=01;31:*.tlz=01;31:*.txz=01;31:*.tzo=01;31:*.t7z=01;31:*.zip=01;31:*.z=01;31:*.Z=01;31:*.dz=01;31:*.gz=01;31:*.lrz=01;31:*.lz=01;31:*.lzo=01;31:*.xz=01;31:*.bz2=01;31:*.bz=01;31:*.tbz=01;31:*.tbz2=01;31:*.tz=01;31:*.deb=01;31:*.rpm=01;31:*.jar=01;31:*.war=01;31:*.ear=01;31:*.sar=01;31:*.rar=01;31:*.alz=01;31:*.ace=01;31:*.zoo=01;31:*.cpio=01;31:*.7z=01;31:*.rz=01;31:*.cab=01;31:*.jpg=01;35:*.jpeg=01;35:*.gif=01;35:*.bmp=01;35:*.pbm=01;35:*.pgm=01;35:*.ppm=01;35:*.tga=01;35:*.xbm=01;35:*.xpm=01;35:*.tif=01;35:*.tiff=01;35:*.png=01;35:*.svg=01;35:*.svgz=01;35:*.mng=01;35:*.pcx=01;35:*.mov=01;35:*.mpg=01;35:*.mpeg=01;35:*.m2v=01;35:*.mkv=01;35:*.webm=01;35:*.ogm=01;35:*.mp4=01;35:*.m4v=01;35:*.mp4v=01;35:*.vob=01;35:*.qt=01;35:*.nuv=01;35:*.wmv=01;35:*.asf=01;35:*.rm=01;35:*.rmvb=01;35:*.flc=01;35:*.avi=01;35:*.fli=01;35:*.flv=01;35:*.gl=01;35:*.dl=01;35:*.xcf=01;35:*.xwd=01;35:*.yuv=01;35:*.cgm=01;35:*.emf=01;35:*.ogv=01;35:*.ogx=01;35:*.aac=00;36:*.au=00;36:*.flac=00;36:*.m4a=00;36:*.mid=00;36:*.midi=00;36:*.mka=00;36:*.mp3=00;36:*.mpc=00;36:*.ogg=00;36:*.ra=00;36:*.wav=00;36:*.oga=00;36:*.opus=00;36:*.spx=00;36:*.xspf=00;36:' 'XDG_SESSION_DESKTOP=cinnamon' 'XAUTHORITY=/home/franco/.Xauthority' 'SSH_AUTH_SOCK=/run/user/1000/keyring/ssh' 'SHELL=/bin/bash' 'LC_NAME=th_TH.UTF-8' 'QT_ACCESSIBILITY=1' 'GDMSESSION=cinnamon' 'MKLROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl' 'VT_LIB_DIR=/opt/intel/itac/2018.3.022/intel64/lib' 'LESSCLOSE=/usr/bin/lesspipe %s %s' 'LC_MEASUREMENT=th_TH.UTF-8' 'I_MPI_MPIRUN=mpirun' 'NLSPATH=/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin/locale/%l_%t/%N:/opt/intel/debugger_2018/gdb/intel64/share/locale/%l_%t/%N' 'LC_IDENTIFICATION=th_TH.UTF-8' 'I_MPI_DEBUG=10' 'CLASSPATH=/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib/mpi.jar:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/lib/daal.jar' 'XDG_VTNR=7' 'PWD=/home/franco/SIESTA/siesta-4.0.2/Examples/SiH' 'VTUNE_AMPLIFIER_2018_DIR=/opt/intel/vtune_amplifier_2018.3.0.558279' 'XDG_CONFIG_DIRS=/etc/xdg/xdg-cinnamon:/etc/xdg' 'I_MPI_HYDRA_DEBUG=true' 'VT_SLIB_DIR=/opt/intel/itac/2018.3.022/intel64/slib' 'XDG_DATA_DIRS=/usr/share/cinnamon:/usr/share/gnome:/usr/local/share/:/usr/share/:/usr/share/mdm/' 'LC_NUMERIC=th_TH.UTF-8' 'MDM_XSERVER_LOCATION=local' 'PYTHONPATH=/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi:/opt/intel/advisor_2018.3.0.558307/pythonapi' 'I_MPI_ROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi' 'LC_PAPER=th_TH.UTF-8' 'CPATH=/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/ipp/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/pstl/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/tbb/include:/opt/intel/compilers_and_libraries_2018.3.222/linux/daal/include' 'GDB_CROSS=/opt/intel/debugger_2018/gdb/intel64/bin/gdb-ia' 'MANPATH=/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/opt/intel/itac/2018.3.022/man:/opt/intel/man/common:/opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/man:/opt/intel/documentation_2018/en/debugger//gdb-ia/man/:/opt/intel/documentation_2018/en/debugger//gdb-igfx/man/:/usr/local/man:/usr/local/share/man:/usr/share/man::::::' 'VTE_VERSION=4205' 'VT_MPI=impi4' --global-user-env 0 --global-system-env 4 'MPIR_CVAR_NEMESIS_ENABLE_CKPOINT=1' 'GFORTRAN_UNBUFFERED_PRECONNECTED=y' 'I_MPI_HYDRA_UUID=eb630000-fa48-039a-8275-050001017f00' 'DAPL_NETWORK_PROCESS_NUM=4' --proxy-core-count 4 --mpi-cmd-env mpirun -n 4 ../../Obj/siesta --exec --exec-appnum 0 --exec-proc-count 4 --exec-local-env 0 --exec-wdir /home/franco/SIESTA/siesta-4.0.2/Examples/SiH --exec-args 1 ../../Obj/siesta

[mpiexec@franco-X783X] Launch arguments: /opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/bin/pmi_proxy --control-port franco-X783X:37120 --debug --pmi-connect alltoall --pmi-aggregate -s 0 --rmk user --launcher ssh --demux poll --pgid 0 --enable-stdin 1 --retries 10 --control-code 1280979976 --usize -2 --proxy-id 0
[proxy:0:0@franco-X783X] Start PMI_proxy 0
[proxy:0:0@franco-X783X] STDIN will be redirected to 1 fd(s): 17
[proxy:0:0@franco-X783X] got pmi command (from 12): init
pmi_version=1 pmi_subversion=1
[proxy:0:0@franco-X783X] PMI response: cmd=response_to_init pmi_version=1 pmi_subversion=1 rc=0
[proxy:0:0@franco-X783X] got pmi command (from 14): init
pmi_version=1 pmi_subversion=1
[proxy:0:0@franco-X783X] PMI response: cmd=response_to_init pmi_version=1 pmi_subversion=1 rc=0
[proxy:0:0@franco-X783X] got pmi command (from 21): init
pmi_version=1 pmi_subversion=1
[proxy:0:0@franco-X783X] PMI response: cmd=response_to_init pmi_version=1 pmi_subversion=1 rc=0
[proxy:0:0@franco-X783X] got pmi command (from 12): get_maxes

[proxy:0:0@franco-X783X] PMI response: cmd=maxes kvsname_max=256 keylen_max=64 vallen_max=1024
[proxy:0:0@franco-X783X] got pmi command (from 14): get_maxes

[proxy:0:0@franco-X783X] PMI response: cmd=maxes kvsname_max=256 keylen_max=64 vallen_max=1024
[proxy:0:0@franco-X783X] got pmi command (from 16): init
pmi_version=1 pmi_subversion=1
[proxy:0:0@franco-X783X] PMI response: cmd=response_to_init pmi_version=1 pmi_subversion=1 rc=0
[proxy:0:0@franco-X783X] got pmi command (from 12): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 14): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 21): get_maxes

[proxy:0:0@franco-X783X] PMI response: cmd=maxes kvsname_max=256 keylen_max=64 vallen_max=1024
[proxy:0:0@franco-X783X] got pmi command (from 16): get_maxes

[proxy:0:0@franco-X783X] PMI response: cmd=maxes kvsname_max=256 keylen_max=64 vallen_max=1024
[proxy:0:0@franco-X783X] got pmi command (from 21): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 16): barrier_in

[proxy:0:0@franco-X783X] forwarding command (cmd=barrier_in) upstream
[mpiexec@franco-X783X] [pgid: 0] got PMI command: cmd=barrier_in
[mpiexec@franco-X783X] PMI response to fd 8 pid 16: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] got pmi command (from 14): get_ranks2hosts

[proxy:0:0@franco-X783X] PMI response: put_ranks2hosts 27 1
12 franco-X783X 0,1,2,3,
[proxy:0:0@franco-X783X] got pmi command (from 16): get_ranks2hosts

[proxy:0:0@franco-X783X] PMI response: put_ranks2hosts 27 1
12 franco-X783X 0,1,2,3,
[proxy:0:0@franco-X783X] got pmi command (from 12): get_ranks2hosts

[proxy:0:0@franco-X783X] PMI response: put_ranks2hosts 27 1
12 franco-X783X 0,1,2,3,
[proxy:0:0@franco-X783X] got pmi command (from 14): get_appnum

[proxy:0:0@franco-X783X] PMI response: cmd=appnum appnum=0
[proxy:0:0@franco-X783X] got pmi command (from 21): get_ranks2hosts

[proxy:0:0@franco-X783X] PMI response: put_ranks2hosts 27 1
12 franco-X783X 0,1,2,3,
[proxy:0:0@franco-X783X] got pmi command (from 12): get_appnum

[proxy:0:0@franco-X783X] PMI response: cmd=appnum appnum=0
[proxy:0:0@franco-X783X] got pmi command (from 14): get_my_kvsname

[proxy:0:0@franco-X783X] PMI response: cmd=my_kvsname kvsname=kvs_25579_0
[proxy:0:0@franco-X783X] got pmi command (from 16): get_appnum

[proxy:0:0@franco-X783X] PMI response: cmd=appnum appnum=0
[proxy:0:0@franco-X783X] got pmi command (from 12): get_my_kvsname

[proxy:0:0@franco-X783X] PMI response: cmd=my_kvsname kvsname=kvs_25579_0
[proxy:0:0@franco-X783X] got pmi command (from 14): get_my_kvsname

[proxy:0:0@franco-X783X] PMI response: cmd=my_kvsname kvsname=kvs_25579_0
[proxy:0:0@franco-X783X] got pmi command (from 21): get_appnum

[proxy:0:0@franco-X783X] PMI response: cmd=appnum appnum=0
[proxy:0:0@franco-X783X] got pmi command (from 12): get_my_kvsname

[proxy:0:0@franco-X783X] PMI response: cmd=my_kvsname kvsname=kvs_25579_0
[proxy:0:0@franco-X783X] got pmi command (from 16): get_my_kvsname

[proxy:0:0@franco-X783X] PMI response: cmd=my_kvsname kvsname=kvs_25579_0
[proxy:0:0@franco-X783X] got pmi command (from 21): get_my_kvsname

[proxy:0:0@franco-X783X] PMI response: cmd=my_kvsname kvsname=kvs_25579_0
Intel(R) MPI Library, Version 2018 Update 3 Build 20180411 (id: 18329)
Copyright (C) 2003-2018 Intel Corporation. All rights reserved.
[0] MPI startup(): Intel(R) MPI Library, Version 2018 Update 3 Build 20180411 (id: 18329)
[0] MPI startup(): Copyright (C) 2003-2018 Intel Corporation. All rights reserved.
[0] MPI startup(): Multi-threaded optimized library
[proxy:0:0@franco-X783X] got pmi command (from 14): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 16): get_my_kvsname

[proxy:0:0@franco-X783X] PMI response: cmd=my_kvsname kvsname=kvs_25579_0
[proxy:0:0@franco-X783X] got pmi command (from 12): put
kvsname=kvs_25579_0 key=sharedFilename[0] value=/dev/shm/Intel_MPI_fvL0Rl
[proxy:0:0@franco-X783X] PMI response: cmd=put_result rc=0 msg=success
[proxy:0:0@franco-X783X] got pmi command (from 21): get_my_kvsname

[proxy:0:0@franco-X783X] PMI response: cmd=my_kvsname kvsname=kvs_25579_0
[proxy:0:0@franco-X783X] got pmi command (from 12): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 16): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 21): barrier_in

[mpiexec@franco-X783X] [pgid: 0] got PMI command: cmd=barrier_in
[mpiexec@franco-X783X] PMI response to fd 8 pid 21: cmd=barrier_out
[proxy:0:0@franco-X783X] forwarding command (cmd=barrier_in) upstream
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] got pmi command (from 14): get
kvsname=kvs_25579_0 key=sharedFilename[0]
[proxy:0:0@franco-X783X] PMI response: cmd=get_result rc=0 msg=success value=/dev/shm/Intel_MPI_fvL0Rl
[proxy:0:0@franco-X783X] got pmi command (from 16): get
kvsname=kvs_25579_0 key=sharedFilename[0]
[proxy:0:0@franco-X783X] PMI response: cmd=get_result rc=0 msg=success value=/dev/shm/Intel_MPI_fvL0Rl
[proxy:0:0@franco-X783X] got pmi command (from 21): get
kvsname=kvs_25579_0 key=sharedFilename[0]
[proxy:0:0@franco-X783X] PMI response: cmd=get_result rc=0 msg=success value=/dev/shm/Intel_MPI_fvL0Rl
[proxy:0:0@franco-X783X] got pmi command (from 12): put
kvsname=kvs_25579_0 key=P0-businesscard-0 value=fabrics_list#shm$
[proxy:0:0@franco-X783X] PMI response: cmd=put_result rc=0 msg=success
[proxy:0:0@franco-X783X] got pmi command (from 14): put
kvsname=kvs_25579_0 key=P1-businesscard-0 value=fabrics_list#shm$
[proxy:0:0@franco-X783X] PMI response: cmd=put_result rc=0 msg=success
[proxy:0:0@franco-X783X] got pmi command (from 16): put
kvsname=kvs_25579_0 key=P2-businesscard-0 value=fabrics_list#shm$
[proxy:0:0@franco-X783X] PMI response: cmd=put_result rc=0 msg=success
[proxy:0:0@franco-X783X] got pmi command (from 21): put
kvsname=kvs_25579_0 key=P3-businesscard-0 value=fabrics_list#shm$
[proxy:0:0@franco-X783X] PMI response: cmd=put_result rc=0 msg=success
[proxy:0:0@franco-X783X] got pmi command (from 12): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 14): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 16): barrier_in

[proxy:0:0@franco-X783X] got pmi command (from 21): barrier_in

[proxy:0:0@franco-X783X] forwarding command (cmd=barrier_in) upstream
[0] MPI startup(): shm data transfer mode
[1] MPI startup(): shm data transfer mode
[2] MPI startup(): shm data transfer mode
[3] MPI startup(): shm data transfer mode
[mpiexec@franco-X783X] [pgid: -1] got PMI command: cmd=put kvsname=kvs_25579_0 key=P0-businesscard-0 value=fabrics_list#shm$
[mpiexec@franco-X783X] [pgid: -1] got PMI command: cmd=put kvsname=kvs_25579_0 key=P1-businesscard-0 value=fabrics_list#shm$
[mpiexec@franco-X783X] [pgid: -1] got PMI command: cmd=put kvsname=kvs_25579_0 key=P2-businesscard-0 value=fabrics_list#shm$
[mpiexec@franco-X783X] [pgid: -1] got PMI command: cmd=put kvsname=kvs_25579_0 key=P3-businesscard-0 value=fabrics_list#shm$
[mpiexec@franco-X783X] [pgid: 0] got PMI command: cmd=barrier_in
[mpiexec@franco-X783X] PMI response to fd 8 pid 21: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[proxy:0:0@franco-X783X] PMI response: cmd=barrier_out
[0] MPI startup(): Device_reset_idx=8
[0] MPI startup(): Allgather: 3: 0-0 & 0-2147483647
[0] MPI startup(): Allgather: 1: 1-6459 & 0-2147483647
[0] MPI startup(): Allgather: 5: 6460-14628 & 0-2147483647
[0] MPI startup(): Allgather: 1: 14629-25466 & 0-2147483647
[0] MPI startup(): Allgather: 3: 25467-36131 & 0-2147483647
[0] MPI startup(): Allgather: 5: 0-2147483647 & 0-2147483647
[0] MPI startup(): Allgatherv: 1: 0-7199 & 0-2147483647
[0] MPI startup(): Allgatherv: 3: 0-2147483647 & 0-2147483647
[0] MPI startup(): Allreduce: 7: 0-4 & 0-2147483647
[0] MPI startup(): Allreduce: 1: 5-8 & 0-2147483647
[0] MPI startup(): Allreduce: 7: 9-32 & 0-2147483647
[0] MPI startup(): Allreduce: 1: 33-64 & 0-2147483647
[0] MPI startup(): Allreduce: 7: 65-341 & 0-2147483647
[0] MPI startup(): Allreduce: 1: 342-6656 & 0-2147483647
[0] MPI startup(): Allreduce: 7: 6657-8192 & 0-2147483647
[0] MPI startup(): Allreduce: 2: 8193-113595 & 0-2147483647
[0] MPI startup(): Allreduce: 7: 113596-132320 & 0-2147483647
[0] MPI startup(): Allreduce: 2: 132321-1318322 & 0-2147483647
[0] MPI startup(): Allreduce: 7: 0-2147483647 & 0-2147483647
[0] MPI startup(): Alltoall: 3: 0-25 & 0-2147483647
[0] MPI startup(): Alltoall: 4: 26-37 & 0-2147483647
[0] MPI startup(): Alltoall: 3: 38-1024 & 0-2147483647
[0] MPI startup(): Alltoall: 4: 1025-4096 & 0-2147483647
[0] MPI startup(): Alltoall: 2: 4097-70577 & 0-2147483647
[0] MPI startup(): Alltoall: 4: 0-2147483647 & 0-2147483647
[0] MPI startup(): Alltoallv: 1: 0-2147483647 & 0-2147483647
[0] MPI startup(): Alltoallw: 0: 0-2147483647 & 0-2147483647
[0] MPI startup(): Barrier: 2: 0-2147483647 & 0-2147483647
[0] MPI startup(): Bcast: 1: 0-0 & 0-2147483647
[0] MPI startup(): Bcast: 8: 1-12746 & 0-2147483647
[0] MPI startup(): Bcast: 1: 12747-42366 & 0-2147483647
[0] MPI startup(): Bcast: 7: 0-2147483647 & 0-2147483647
[0] MPI startup(): Exscan: 0: 0-2147483647 & 0-2147483647
[0] MPI startup(): Gather: 1: 0-0 & 0-2147483647
[0] MPI startup(): Gather: 3: 0-2147483647 & 0-2147483647
[0] MPI startup(): Gatherv: 1: 0-2147483647 & 0-2147483647
[0] MPI startup(): Reduce_scatter: 4: 0-5 & 0-2147483647
[0] MPI startup(): Reduce_scatter: 1: 6-128 & 0-2147483647
[0] MPI startup(): Reduce_scatter: 3: 129-89367 & 0-2147483647
[0] MPI startup(): Reduce_scatter: 2: 0-2147483647 & 0-2147483647
[0] MPI startup(): Reduce: 1: 0-0 & 0-2147483647
[0] MPI startup(): Reduce: 7: 1-39679 & 0-2147483647
[0] MPI startup(): Reduce: 1: 0-2147483647 & 0-2147483647
[0] MPI startup(): Scan: 0: 0-2147483647 & 0-2147483647
[0] MPI startup(): Scatter: 1: 0-0 & 0-2147483647
[0] MPI startup(): Scatter: 3: 0-2147483647 & 0-2147483647
[0] MPI startup(): Scatterv: 0: 0-2147483647 & 0-2147483647
[1] MPI startup(): Recognition=2 Platform(code=32 ippn=2 dev=1) Fabric(intra=1 inter=1 flags=0x0)
[2] MPI startup(): Recognition=2 Platform(code=32 ippn=2 dev=1) Fabric(intra=1 inter=1 flags=0x0)
[0] MPI startup(): Rank Pid Node name Pin cpu
[3] MPI startup(): Recognition=2 Platform(code=32 ippn=2 dev=1) Fabric(intra=1 inter=1 flags=0x0)
[0] MPI startup(): 0 25584 franco-X783X 0
[0] MPI startup(): 1 25585 franco-X783X 1
[0] MPI startup(): 2 25586 franco-X783X 2
[0] MPI startup(): 3 25587 franco-X783X 3
[0] MPI startup(): Recognition=2 Platform(code=32 ippn=2 dev=1) Fabric(intra=1 inter=1 flags=0x0)
[0] MPI startup(): I_MPI_DEBUG=10
[0] MPI startup(): I_MPI_INFO_BRAND=Intel(R) Core(TM) i7-4710MQ
[0] MPI startup(): I_MPI_INFO_CACHE1=0,1,2,3,0,1,2,3
[0] MPI startup(): I_MPI_INFO_CACHE2=0,1,2,3,0,1,2,3
[0] MPI startup(): I_MPI_INFO_CACHE3=0,0,0,0,0,0,0,0
[0] MPI startup(): I_MPI_INFO_CACHES=3
[0] MPI startup(): I_MPI_INFO_CACHE_SHARE=2,2,16
[0] MPI startup(): I_MPI_INFO_CACHE_SIZE=32768,262144,6291456
[0] MPI startup(): I_MPI_INFO_CORE=0,1,2,3,0,1,2,3
[0] MPI startup(): I_MPI_INFO_C_NAME=Unknown
[0] MPI startup(): I_MPI_INFO_DESC=654311424
[0] MPI startup(): I_MPI_INFO_FLGB=10155
[0] MPI startup(): I_MPI_INFO_FLGC=2145057727
[0] MPI startup(): I_MPI_INFO_FLGCEXT=0
[0] MPI startup(): I_MPI_INFO_FLGD=-1075053569
[0] MPI startup(): I_MPI_INFO_FLGDEXT=0
[0] MPI startup(): I_MPI_INFO_LCPU=8
[0] MPI startup(): I_MPI_INFO_MODE=775
[0] MPI startup(): I_MPI_INFO_NUMA_NODE_NUM=1
[0] MPI startup(): I_MPI_INFO_PACK=0,0,0,0,0,0,0,0
[0] MPI startup(): I_MPI_INFO_SIGN=198339
[0] MPI startup(): I_MPI_INFO_STATE=0
[0] MPI startup(): I_MPI_INFO_THREAD=0,0,0,0,1,1,1,1
[0] MPI startup(): I_MPI_INFO_VEND=1
[0] MPI startup(): I_MPI_PIN_INFO=0
[0] MPI startup(): I_MPI_PIN_MAPPING=4:0 0,1 1,2 2,3 3
[0] MPI startup(): I_MPI_PRINT_VERSION=enable
[0] MPI startup(): I_MPI_SHM_LMT=shm
Siesta Version : SIESTA_VERSION
Architecture : SIESTA_ARCH
Compiler version: COMPILER_VERSION
Compiler flags : FFLAGS
PP flags : FPPFLAGS
PARALLEL version

* Running on 4 nodes in parallel
>> Start of run: 10-SEP-2018 18:24:33

                           ***********************
                           * WELCOME TO SIESTA *
                           ***********************

reinit: Reading from standard input
************************** Dump of input data file ****************************
# $Id: sih.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $
# -----------------------------------------------------------------------------
# FDF for interstitial H in a cubic c-Si supercell with 64 atoms
#
# E. Artacho, April 1999
# -----------------------------------------------------------------------------
SystemName H in 64-atom silicon
SystemLabel sih
NumberOfAtoms 65
NumberOfSpecies 2
%block ChemicalSpeciesLabel
 1 14 Si
 2 1 H
%endblock ChemicalSpeciesLabel
PAO.BasisSize SZ
PAO.EnergyShift 300 meV
%block PAO.Basis
  H 1
  0 1
  0.
  0.8
%endblock PAO.Basis
LatticeConstant 5.430 Ang
%block LatticeVectors
  2.000 0.000 0.000
  0.000 2.000 0.000
  0.000 0.000 2.000
%endblock LatticeVectors
MeshCutoff 40.0 Ry
MaxSCFIterations 50
DM.MixingWeight 0.3
DM.NumberPulay 3
DM.Tolerance 1.d-3
DM.UseSaveDM
SolutionMethod diagon
ElectronicTemperature 25 meV
MD.TypeOfRun cg
MD.NumCGsteps 100
MD.MaxCGDispl 0.01 Ang
MD.MaxForceTol 0.005 eV/Ang
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
    0.000 0.000 0.000 1 # Si 1
    0.250 0.250 0.250 1 # Si 2
    0.000 0.500 0.500 1 # Si 3
    0.250 0.750 0.750 1 # Si 4
    0.500 0.000 0.500 1 # Si 5
    0.750 0.250 0.750 1 # Si 6
    0.500 0.500 0.000 1 # Si 7
    0.750 0.750 0.250 1 # Si 8
    1.000 0.000 0.000 1 # Si 9
    1.250 0.250 0.250 1 # Si 10
    1.000 0.500 0.500 1 # Si 11
    1.250 0.750 0.750 1 # Si 12
    1.500 0.000 0.500 1 # Si 13
    1.750 0.250 0.750 1 # Si 14
    1.500 0.500 0.000 1 # Si 15
    1.750 0.750 0.250 1 # Si 16
    0.000 1.000 0.000 1 # Si 17
    0.250 1.250 0.250 1 # Si 18
    0.000 1.500 0.500 1 # Si 19
    0.250 1.750 0.750 1 # Si 20
    0.500 1.000 0.500 1 # Si 21
    0.750 1.250 0.750 1 # Si 22
    0.500 1.500 0.000 1 # Si 23
    0.750 1.750 0.250 1 # Si 24
    0.000 0.000 1.000 1 # Si 25
    0.250 0.250 1.250 1 # Si 26
    0.000 0.500 1.500 1 # Si 27
    0.250 0.750 1.750 1 # Si 28
    0.500 0.000 1.500 1 # Si 29
    0.750 0.250 1.750 1 # Si 30
    0.500 0.500 1.000 1 # Si 31
    0.750 0.750 1.250 1 # Si 32
    1.000 1.000 0.000 1 # Si 33
    1.250 1.250 0.250 1 # Si 34
    1.000 1.500 0.500 1 # Si 35
    1.250 1.750 0.750 1 # Si 36
    1.500 1.000 0.500 1 # Si 37
    1.750 1.250 0.750 1 # Si 38
    1.500 1.500 0.000 1 # Si 39
    1.750 1.750 0.250 1 # Si 40
    1.000 0.000 1.000 1 # Si 41
    1.250 0.250 1.250 1 # Si 42
    1.000 0.500 1.500 1 # Si 43
    1.250 0.750 1.750 1 # Si 44
    1.500 0.000 1.500 1 # Si 45
    1.750 0.250 1.750 1 # Si 46
    1.500 0.500 1.000 1 # Si 47
    1.750 0.750 1.250 1 # Si 48
    0.000 1.000 1.000 1 # Si 49
    0.250 1.250 1.250 1 # Si 50
    0.000 1.500 1.500 1 # Si 51
    0.250 1.750 1.750 1 # Si 52
    0.500 1.000 1.500 1 # Si 53
    0.750 1.250 1.750 1 # Si 54
    0.500 1.500 1.000 1 # Si 55
    0.750 1.750 1.250 1 # Si 56
    1.000 1.000 1.000 1 # Si 57
    1.250 1.250 1.250 1 # Si 58
    1.000 1.500 1.500 1 # Si 59
    1.250 1.750 1.750 1 # Si 60
    1.500 1.000 1.500 1 # Si 61
    1.750 1.250 1.750 1 # Si 62
    1.500 1.500 1.000 1 # Si 63
    1.750 1.750 1.250 1 # Si 64
    1.125 1.125 1.125 2 # H 65
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: H in 64-atom silicon
reinit: -----------------------------------------------------------------------
reinit: System Label: sih
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
 Species number: 1 Label: Si Atomic number: 14
 Species number: 2 Label: H Atomic number: 1
Ground state valence configuration: 3s02 3p02
Reading pseudopotential information in formatted form from Si.psf

Valence configuration for pseudopotential generation:
3s( 2.00) rc: 1.89
3p( 2.00) rc: 1.89
3d( 0.00) rc: 1.89
4f( 0.00) rc: 1.89
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf

Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.25
2p( 0.00) rc: 1.25
3d( 0.00) rc: 1.25
4f( 0.00) rc: 1.25
For Si, standard SIESTA heuristics set lmxkb to 2
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For H, standard SIESTA heuristics set lmxkb to 1
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.

<basis_specs>
===============================================================================
Si Z= 14 Mass= 28.090 Charge= 0.17977+309
Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
          n=1 nzeta=1 polorb=0
            splnorm: 0.15000
               vcte: 0.0000
               rinn: 0.0000
               qcoe: 0.0000
               qyuk: 0.0000
               qwid: 0.10000E-01
                rcs: 0.0000
            lambdas: 1.0000
L=1 Nsemic=0 Cnfigmx=3
          n=1 nzeta=1 polorb=0
            splnorm: 0.15000
               vcte: 0.0000
               rinn: 0.0000
               qcoe: 0.0000
               qyuk: 0.0000
               qwid: 0.10000E-01
                rcs: 0.0000
            lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for Si (Z = 14)

read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 4.00000

xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 2.5494
V l=1 = -2*Zval/r beyond r= 2.5494
V l=2 = -2*Zval/r beyond r= 2.5494
All V_l potentials equal beyond r= 1.8652
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.5494
Using large-core scheme for Vlocal

atom: Estimated core radius 2.54944

atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.85303
atom: Maximum radius for r*vlocal+2*Zval: 2.58151
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2

KBgen: Kleinman-Bylander projectors:
   l= 0 rc= 1.936440 el= -0.796617 Ekb= 4.661340 kbcos= 0.299756
   l= 1 rc= 1.936440 el= -0.307040 Ekb= 1.494238 kbcos= 0.301471
   l= 2 rc= 1.936440 el= 0.002313 Ekb= -2.808672 kbcos= -0.054903

KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 3s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.022049 Ry

   izeta = 1
                 lambda = 1.000000
                     rc = 4.883716
                 energy = -0.773554
                kinetic = 0.585471
    potential(screened) = -1.359025
       potential(ionic) = -3.840954

SPLIT: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 3p

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.022049 Ry

   izeta = 1
                 lambda = 1.000000
                     rc = 6.116033
                 energy = -0.285742
                kinetic = 0.892202
    potential(screened) = -1.177944
       potential(ionic) = -3.446720
atom: Total number of Sankey-type orbitals: 4

atm_pop: Valence configuration (for local Pseudopot. screening):
 3s( 2.00)
 3p( 2.00)
Vna: chval, zval: 4.00000 4.00000

Vna: Cut-off radius for the neutral-atom potential: 6.116033

atom: _________________________________________________________________________

<basis_specs>
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 1 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
          n=1 nzeta=1 polorb=0
            splnorm: 0.15000
               vcte: 0.0000
               rinn: 0.0000
               qcoe: 0.0000
               qyuk: 0.0000
               qwid: 0.10000E-01
                rcs: 0.0000
            lambdas: 0.80000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for H (Z = 1)

read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 1.00000

xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.2343
V l=1 = -2*Zval/r beyond r= 1.2189
All V_l potentials equal beyond r= 1.2343
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2343

VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1

KBgen: Kleinman-Bylander projectors:
   l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
   l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697

KBgen: Total number of Kleinman-Bylander projectors: 4
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 1s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.022049 Ry

   izeta = 1
                 lambda = 0.800000
                     rc = 4.718242
                 energy = -0.396561
                kinetic = 1.341628
    potential(screened) = -1.738188
       potential(ionic) = -2.295884
atom: Total number of Sankey-type orbitals: 1

atm_pop: Valence configuration (for local Pseudopot. screening):
 1s( 1.00)
Vna: chval, zval: 1.00000 1.00000

Vna: Cut-off radius for the neutral-atom potential: 4.708991

atom: _________________________________________________________________________

prinput: Basis input ----------------------------------------------------------

PAO.BasisType split

%block ChemicalSpeciesLabel
    1 14 Si # Species index, atomic number, species label
    2 1 H # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis # Define Basis set
Si 2 # Species label, number of l-shells
 n=3 0 1 # n, l, Nzeta
   4.884
   1.000
 n=3 1 1 # n, l, Nzeta
   6.116
   1.000
H 1 # Species label, number of l-shells
 n=1 0 1 # n, l, Nzeta
   4.718
   0.800
%endblock PAO.Basis

prinput: ----------------------------------------------------------------------

coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in units of alat)

siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 2.56530 2.56530 2.56530 1 2
siesta: 0.00000 5.13061 5.13061 1 3
siesta: 2.56530 7.69591 7.69591 1 4
siesta: 5.13061 0.00000 5.13061 1 5
siesta: 7.69591 2.56530 7.69591 1 6
siesta: 5.13061 5.13061 0.00000 1 7
siesta: 7.69591 7.69591 2.56530 1 8
siesta: 10.26122 0.00000 0.00000 1 9
siesta: 12.82652 2.56530 2.56530 1 10
siesta: 10.26122 5.13061 5.13061 1 11
siesta: 12.82652 7.69591 7.69591 1 12
siesta: 15.39183 0.00000 5.13061 1 13
siesta: 17.95713 2.56530 7.69591 1 14
siesta: 15.39183 5.13061 0.00000 1 15
siesta: 17.95713 7.69591 2.56530 1 16
siesta: 0.00000 10.26122 0.00000 1 17
siesta: 2.56530 12.82652 2.56530 1 18
siesta: 0.00000 15.39183 5.13061 1 19
siesta: 2.56530 17.95713 7.69591 1 20
siesta: 5.13061 10.26122 5.13061 1 21
siesta: 7.69591 12.82652 7.69591 1 22
siesta: 5.13061 15.39183 0.00000 1 23
siesta: 7.69591 17.95713 2.56530 1 24
siesta: 0.00000 0.00000 10.26122 1 25
siesta: 2.56530 2.56530 12.82652 1 26
siesta: 0.00000 5.13061 15.39183 1 27
siesta: 2.56530 7.69591 17.95713 1 28
siesta: 5.13061 0.00000 15.39183 1 29
siesta: 7.69591 2.56530 17.95713 1 30
siesta: 5.13061 5.13061 10.26122 1 31
siesta: 7.69591 7.69591 12.82652 1 32
siesta: 10.26122 10.26122 0.00000 1 33
siesta: 12.82652 12.82652 2.56530 1 34
siesta: 10.26122 15.39183 5.13061 1 35
siesta: 12.82652 17.95713 7.69591 1 36
siesta: 15.39183 10.26122 5.13061 1 37
siesta: 17.95713 12.82652 7.69591 1 38
siesta: 15.39183 15.39183 0.00000 1 39
siesta: 17.95713 17.95713 2.56530 1 40
siesta: 10.26122 0.00000 10.26122 1 41
siesta: 12.82652 2.56530 12.82652 1 42
siesta: 10.26122 5.13061 15.39183 1 43
siesta: 12.82652 7.69591 17.95713 1 44
siesta: 15.39183 0.00000 15.39183 1 45
siesta: 17.95713 2.56530 17.95713 1 46
siesta: 15.39183 5.13061 10.26122 1 47
siesta: 17.95713 7.69591 12.82652 1 48
siesta: 0.00000 10.26122 10.26122 1 49
siesta: 2.56530 12.82652 12.82652 1 50
siesta: 0.00000 15.39183 15.39183 1 51
siesta: 2.56530 17.95713 17.95713 1 52
siesta: 5.13061 10.26122 15.39183 1 53
siesta: 7.69591 12.82652 17.95713 1 54
siesta: 5.13061 15.39183 10.26122 1 55
siesta: 7.69591 17.95713 12.82652 1 56
siesta: 10.26122 10.26122 10.26122 1 57
siesta: 12.82652 12.82652 12.82652 1 58
siesta: 10.26122 15.39183 15.39183 1 59
siesta: 12.82652 17.95713 17.95713 1 60
siesta: 15.39183 10.26122 15.39183 1 61
siesta: 17.95713 12.82652 17.95713 1 62
siesta: 15.39183 15.39183 10.26122 1 63
siesta: 17.95713 17.95713 12.82652 1 64
siesta: 11.54387 11.54387 11.54387 2 65

siesta: System type = bulk

initatomlists: Number of atoms, orbitals, and projectors: 65 257 580

siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run = F
redata: SpinPolarized (Up/Down) run = F
redata: Number of spin components = 1
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Matel table size (NRTAB) = 1024
redata: Mesh Cutoff = 40.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 0
redata: Max. number of SCF Iter = 50
redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Performing Pulay mixing using = 3 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: Discard 1st Pulay DM after kick = F
redata: New DM Mixing Weight = 0.3000
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.001000
redata: Require (free) Energy convergence in SCF = F
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
redata: Require Harris convergence for SCF = F
redata: DM Harris energy tolerance for SCF = 0.000010 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = T
redata: Electronic Temperature = 0.0018 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Max atomic displ per move = 0.0189 Bohr
redata: Maximum number of CG moves = 100
redata: Force tolerance = 0.0002 Ry/Bohr
redata: ***********************************************************************
Total number of electrons: 257.000000
Total ionic charge: 257.000000

* ProcessorY, Blocksize: 2 24

* Orbital distribution balance (max,min): 72 48

 Kpoints in: 1 . Kpoints trimmed: 1

siesta: k-grid: Number of k-points = 1
siesta: k-grid: Cutoff (effective) = 5.430 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.000
siesta: k-grid: 0 1 0 0.000
siesta: k-grid: 0 0 1 0.000

                     ====================================
                        Begin CG opt. move = 0
                     ====================================

outcell: Unit cell vectors (Ang):
       10.860000 0.000000 0.000000
        0.000000 10.860000 0.000000
        0.000000 0.000000 10.860000

outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1280.8241
Gamma-point calculation with multiply-connected orbital pairs
Gamma-point calculation with multiply-connected orbital pairs
Folding of H and S implicitly performed
Folding of H and S implicitly performed
New_DM. Step: 1
Initializing Density Matrix...
New grid distribution: 1
           1 1: 24 1: 12 1: 12
           2 1: 24 1: 12 13: 24
           3 1: 24 13: 24 1: 12
           4 1: 24 13: 24 13: 24

InitMesh: MESH = 48 x 48 x 48 = 110592
InitMesh: (bp) = 24 x 24 x 24 = 13824
InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry
ExtMesh (bp) on 0 = 56 x 44 x 44 = 108416
New grid distribution: 2
           1 1: 24 1: 12 1: 12
           2 1: 24 1: 12 13: 24
           3 1: 24 13: 24 1: 12
           4 1: 24 13: 24 13: 24
New grid distribution: 3
           1 1: 24 1: 12 1: 12
           2 1: 24 1: 12 13: 24
           3 1: 24 13: 24 1: 12
           4 1: 24 13: 24 13: 24
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 56 x 44 x 44 = 108416
PhiOnMesh: Number of (b)points on node 0 = 3456
PhiOnMesh: nlist on node 0 = 100450
           0
           0
           0
           0
{ 0, 0}: On entry to
PDSTEDC parameter number 10 had an illegal value
{ 0, 1}: On entry to
PDSTEDC parameter number 10 had an illegal value
{ 1, 0}: On entry to
PDSTEDC parameter number 10 had an illegal value
{ 1, 1}: On entry to
PDSTEDC parameter number 10 had an illegal value
Illegal argument to standard eigensolver
Stopping Program from Node: 0
Illegal argument to standard eigensolver
Stopping Program from Node: 0
Illegal argument to standard eigensolver
Illegal argument to standard eigensolver
Illegal argument to standard eigensolver
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[proxy:0:0@franco-X783X] got pmi command (from 12): abort
exitcode=1
[proxy:0:0@franco-X783X] we don't understand this command abort; forwarding upstream
[mpiexec@franco-X783X] [pgid: 0] got PMI command: cmd=abort exitcode

Nick Papior (nickpapior) said : #8

Agreed, there are problems using the latest Intel MKL versions.
Indeed the below arch.make works for:
- 2017.7.065
- 2018.0.033
- 2018.1.038
While it does not work for:
- 2018.2.046
- 2018.3.051

I have filed a bug-report @ Intel MKL forum, and we'll have to see their response.

SIESTA_ARCH=intel-mpi
FC=mpiifort

FFLAGS = -O2 -xHost -fp-model precise -prec-sqrt -prec-div \
     -fimf-precision=high -ip -mp1 -fpp -heap-arrays 1024 -i4 \
   -double-size 64 -real-size 32 \
     -warn unused,truncated_source,uncalled,declarations,usage
FFLAGS_SPECIAL= -O1 -xHost -ip -mp1 -fpp -heap-arrays 1024 -i4 \
    -double-size 64 -real-size 32 -fp-model precise \
        -warn unused,truncated_source,uncalled,declarations,usage

DUMMY_FOX=--enable-dummy
FFLAGS_DEBUG=-g -O0 -debug full -traceback -C
LDFLAGS= -static-intel -static-libgcc
RANLIB=ranlib
FC_SERIAL=ifort
#
NETCDF_LIBS=
NETCDF_INTERFACE=
FPPFLAGS_CDF=

MPI_INTERFACE=libmpi_f90.a
MKL_INCLUDE=-I$(MKLROOT)/include/intel64/lp64
MPI_LIBS=-L$(I_MPI_ROOT)/intel64/lib -lmpi
MKL_LIBS=$(MKLROOT)/lib/intel64
MPI_INCLUDE=-I$(I_MPI_ROOT)/intel64/include
INCFLAGS=$(MPI_INCLUDE) $(MKL_INCLUDE)
#
FPPFLAGS_MPI=-DMPI -DMPI_TIMING -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DSIESTA__NO_MRRR
##
NETCDF_LIBS=
NETCDF_INTERFACE=
##
LIBS= $(MPI_LIB) -mkl=parallel \
  ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a \
  ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a \
  -Wl,--start-group \
  ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \
  ${MKLROOT}/lib/intel64/libmkl_sequential.a \
  ${MKLROOT}/lib/intel64/libmkl_core.a \
  ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
  -Wl,--end-group -lstdc++ -lpthread -lm -ldl
#
SYS=nag
FPPFLAGS= $(FPPFLAGS_CDF) $(FPPFLAGS_MPI)
##
atom.o: atom.F
        $(FC) -c $(FFLAGS_SPECIAL) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
state_analysis.o: state_analysis.F
        $(FC) -c $(FFLAGS_SPECIAL) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
.F.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $<
.f.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $<
.F90.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $<
.f90.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $<

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