NEB Problem
Dear Users/Developers,
I used LUA5.3.5/FLOS/FLOOK to use neb calculation for carbon nanotube periodic in one dimensional. I used this approach for water test successfully. this is my error:
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2 1: 96 1: 48 17: 32
3 1: 96 1: 48 33: 48
4 1: 96 1: 48 49: 64
5 1: 96 49: 96 1: 16
6 1: 96 49: 96 17: 32
7 1: 96 49: 96 33: 48
8 1: 96 49: 96 49: 64
InitMesh: MESH = 192 x 192 x 128 = 4718592
InitMesh: (bp) = 96 x 96 x 64 = 589824
InitMesh: Mesh cutoff (required, used) = 250.000 255.809 Ry
ExtMesh (bp) on 0 = 168 x 120 x 92 = 1854720
New grid distribution: 2
1 41: 96 1: 46 1: 32
2 50: 96 47: 96 1: 29
3 1: 49 47: 96 32: 64
4 1: 40 1: 46 1: 32
5 41: 96 1: 46 33: 64
6 1: 49 47: 96 1: 31
7 50: 96 47: 96 30: 64
8 1: 40 1: 46 33: 64
New grid distribution: 3
1 40: 96 1: 49 1: 32
2 1: 55 50: 96 1: 31
3 1: 39 1: 49 1: 32
4 1: 39 1: 49 33: 64
5 56: 96 50: 96 1: 28
6 56: 96 50: 96 29: 64
7 40: 96 1: 49 33: 64
8 1: 55 50: 96 32: 64
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 128 x 118 x 108 = 1631232
PhiOnMesh: Number of (b)points on node 0 = 82432
PhiOnMesh: nlist on node 0 = 693601
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -12788.770827 -12801.630559 -12801.686744 0.152263 -3.812185 10.995559
scf: 2 -11525.788614 -12395.457449 -12395.464019 0.970011 -4.027359 79.588207
scf: 3 -12876.043695 -12803.707177 -12803.757995 0.966627 -3.747580 7.078482
scf: 4 -12807.726753 -12805.977184 -12806.043668 0.071330 -3.747752 4.539986
scf: 5 -12797.032081 -12805.239902 -12805.293215 0.267421 -3.755574 6.171852
scf: 6 -12805.372441 -12805.306484 -12805.360359 0.002036 -3.755584 6.080833
scf: 7 -12808.416493 -12807.434963 -12807.510246 0.099203 -3.761361 1.960429
scf: 8 -12806.746333 -12807.465215 -12807.543131 0.086393 -3.760691 1.299814
scf: 9 -12807.531532 -12807.503694 -12807.581041 0.012170 -3.757675 1.307682
scf: 10 -12807.721600 -12807.636628 -12807.714360 0.025043 -3.763559 0.638568
scf: 11 -12807.220037 -12807.569279 -12807.644706 0.054392 -3.767115 1.301317
scf: 12 -12807.092012 -12807.359164 -12807.431867 0.025128 -3.772569 2.116193
scf: 13 -12807.739649 -12807.682985 -12807.760548 0.052847 -3.771765 0.240193
scf: 14 -12807.668189 -12807.676640 -12807.754078 0.004360 -3.772706 0.380338
scf: 15 -12807.686915 -12807.682570 -12807.760174 0.004482 -3.774252 0.238252
scf: 16 -12807.681100 -12807.681854 -12807.759436 0.000580 -3.774333 0.256937
scf: 17 -12807.687552 -12807.686857 -12807.764652 0.006140 -3.775415 0.026962
scf: 18 -12807.686463 -12807.686764 -12807.764647 0.001265 -3.776118 0.032556
scf: 19 -12807.686895 -12807.686919 -12807.764719 0.001567 -3.777612 0.016978
scf: 20 -12807.686890 -12807.686916 -12807.764746 0.000428 -3.777901 0.006294
scf: 21 -12807.686912 -12807.686914 -12807.764747 0.000067 -3.777933 0.006403
scf: 22 -12807.686935 -12807.686928 -12807.764747 0.000202 -3.778101 0.006445
scf: 23 -12807.686916 -12807.686924 -12807.764750 0.000183 -3.778135 0.001028
scf: 24 -12807.686926 -12807.686925 -12807.764750 0.000046 -3.778105 0.000885
scf: 25 -12807.686933 -12807.686929 -12807.764751 0.000070 -3.778230 0.000972
scf: 26 -12807.686929 -12807.686929 -12807.764751 0.000008 -3.778243 0.000974
SCF Convergence by EDM+DM+H criterion
max |DM_out - DM_in| : 0.0000082805
max |EDM_out - EDM_in| (eV) : 0.0000538542
max |H_out - H_in| (eV) : 0.0009738005
SCF cycle converged after 26 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 73 184
siesta: E_KS(eV) = -12807.6869
siesta: Atomic forces (eV/Ang):
-------
Tot -0.104692 -0.061387 0.154154
-------
Max 140.688329
Res 16.315850 sqrt( Sum f_i^2 / 3N )
-------
Max 140.688329 constrained
Stress-tensor-Voigt (kbar): -50.65 -24.85 -0.84 -11.35 2.19 -9.85
(Free)E + p*V (eV/cell) -12714.0058
Target enthalpy (eV/cell) -12807.7648
NEB step
stack traceback:
/opt/flos/
/opt/flos/
/opt/flos/
/opt/flos/
neb.lua:190: in function 'siesta_move'
neb.lua:116: in function 'siesta_comm'
[string "siesta_comm()"]:1: in main chunkstack traceback:
/opt/flos/
/opt/flos/
/opt/flos/
/opt/flos/
neb.lua:190: in function 'siesta_move'
neb.lua:116: in function 'siesta_comm'
[string "siesta_comm()"]:1: in main chunk
stack traceback:
/opt/flos/
/opt/flos/
/opt/flos/
/opt/flos/
neb.lua:190: in function 'siesta_move'
neb.lua:116: in function 'siesta_comm'
[string "siesta_comm()"]:1: in main chunk
stack traceback:
/opt/flos/
/opt/flos/
/opt/flos/
/opt/flos/
neb.lua:190: in function 'siesta_move'
neb.lua:116: in function 'siesta_comm'
[string "siesta_comm()"]:1: in main chunk
stack traceback:
/opt/flos/
/opt/flos/
/opt/flos/
/opt/flos/
neb.lua:190: in function 'siesta_move'
neb.lua:116: in function 'siesta_comm'
[string "siesta_comm()"]:1: in main chunk/opt/
LUA could not run siesta_comm() without an error, please check your Lua script
/opt/flos/
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 6
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 5
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 6
Stopping Program from Node: 5
/opt/flos/
/opt/flos/
LUA could not run siesta_comm() without an error, please check your Lua script
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 7
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 7
Stopping Program from Node: 1
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 1
application called MPI_Abort(
application called MPI_Abort(
application called MPI_Abort(
application called MPI_Abort(
/opt/flos/
LUA could not run siesta_comm() without an error, please check your Lua script
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 3
stack traceback:
/opt/flos/
/opt/flos/
/opt/flos/
/opt/flos/
neb.lua:190: in function 'siesta_move'
neb.lua:116: in function 'siesta_comm'
[string "siesta_comm()"]:1: in main chunk
Stopping Program from Node: 3
/opt/flos/
application called MPI_Abort(
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 2
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 2
application called MPI_Abort(
stack traceback:
/opt/flos/
/opt/flos/
/opt/flos/
/opt/flos/
neb.lua:190: in function 'siesta_move'
neb.lua:116: in function 'siesta_comm'
[string "siesta_comm()"]:1: in main chunk
/opt/flos/
LUA could not run siesta_comm() without an error, please check your Lua script
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 4
Stopping Program from Node: 4
application called MPI_Abort(
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 0
stack traceback:
/opt/flos/
/opt/flos/
/opt/flos/
/opt/flos/
neb.lua:190: in function 'siesta_move'
neb.lua:116: in function 'siesta_comm'
[string "siesta_comm()"]:1: in main chunk
/opt/flos/
LUA could not run siesta_comm() without an error, please check your Lua script
Stopping Program from Node: 0
application called MPI_Abort(
[root@client9 neb_cnt]#
=======
scf converges for all images, but I get above error while lua code wants to calculate the forces.
Thanks
Reza
Any help?
Question information
- Language:
- English Edit question
- Status:
- Solved
- For:
- Siesta Edit question
- Assignee:
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- Solved by:
- rezabma
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