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Hello,
I am trying to run lammps npt calculation. But I am getting memory issue(probably)/this error. Any suggestion how to get rid of this? I also tried a potential that was built with StressForceOutput. The error is still there.
(/usr/local/usrapps/dwb/mmou/nequip) [mmou@login03 lmp]$ ./lmp -in npt.in
LAMMPS (27 Jun 2024)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
triclinic box = (-22.323134 -22.323134 -22.323134) to (33.484701 33.484701 33.484701) with tilt (9e-15 3e-15 3e-15)
1 by 1 by 1 MPI processor grid
reading atoms ...
8000 atoms
read_data CPU = 0.033 seconds
NEQUIP is using device cpu
NequIP Coeff: type 1 is element Ba
NequIP Coeff: type 2 is element O
Loading model from deployed_model.pth
Freezing TorchScript model...
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair nequip, perpetual
attributes: full, newton off
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001 Segmentation fault (core dumped) . If I submit a job file, i get this error: Exception: Argument passed to at() was not in the map.
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Hello,
I am trying to run lammps npt calculation. But I am getting memory issue(probably)/this error. Any suggestion how to get rid of this? I also tried a potential that was built with StressForceOutput. The error is still there.
(/usr/local/usrapps/dwb/mmou/nequip) [mmou@login03 lmp]$ ./lmp -in npt.in
LAMMPS (27 Jun 2024)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
triclinic box = (-22.323134 -22.323134 -22.323134) to (33.484701 33.484701 33.484701) with tilt (9e-15 3e-15 3e-15)
1 by 1 by 1 MPI processor grid
reading atoms ...
8000 atoms
read_data CPU = 0.033 seconds
NEQUIP is using device cpu
NequIP Coeff: type 1 is element Ba
NequIP Coeff: type 2 is element O
Loading model from deployed_model.pth
Freezing TorchScript model...
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair nequip, perpetual
attributes: full, newton off
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Segmentation fault (core dumped) . If I submit a job file, i get this error: Exception: Argument passed to at() was not in the map.
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