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pair_nequip error
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LAMMPS (29 Sep 2021 - Update 2) | |
Reading data file ... | |
orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.000000 35.000000 35.000000) | |
1 by 1 by 1 MPI processor grid | |
reading atoms ... | |
489 atoms | |
read_data CPU = 0.001 seconds | |
NEQUIP is using device cuda | |
NequIP Coeff: type 1 is element Pt | |
Loading model from pt_potential.pth | |
Freezing TorchScript model... | |
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/lammps/src/min.cpp:188) | |
Neighbor list info ... | |
update every 1 steps, delay 0 steps, check yes | |
max neighbors/atom: 2000, page size: 100000 | |
master list distance cutoff = 7 | |
ghost atom cutoff = 7 | |
binsize = 3.5, 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 cg style minimization ... | |
Unit style : metal | |
Current step : 0 | |
Per MPI rank memory allocation (min/avg/max) = 4.184 | 4.184 | 4.184 Mbytes | |
Step Temp E_pair E_mol TotEng Press | |
0 0 -2503.5989 0 -2503.5989 0 | |
76 0 -2010459.9 0 -2010459.9 0 | |
Loop time of 153.489 on 1 procs for 76 steps with 489 atoms | |
117.8% CPU use with 1 MPI tasks x no OpenMP threads | |
Minimization stats: | |
Stopping criterion = energy tolerance | |
Energy initial, next-to-last, final = | |
-2503.59887695312 -2010453.375 -2010459.875 | |
Force two-norm initial, final = 97.727561 65634808.0 | |
Force max component initial, final = 23.158852 44838200.0 | |
Final line search alpha, max atom move = 5.1057694e-13 2.2893351e-05 | |
Iterations, force evaluations = 76 318 | |
MPI task timing breakdown: | |
Section | min time | avg time | max time |%varavg| %total | |
--------------------------------------------------------------- | |
Pair | 153.48 | 153.48 | 153.48 | 0.0 |100.00 | |
Neigh | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.00 | |
Comm | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 | |
Output | 0 | 0 | 0 | 0.0 | 0.00 | |
Modify | 0 | 0 | 0 | 0.0 | 0.00 | |
Other | | 0.002545 | | | 0.00 | |
Nlocal: 489.000 ave 489 max 489 min | |
Histogram: 1 0 0 0 0 0 0 0 0 0 | |
Nghost: 0.00000 ave 0 max 0 min | |
Histogram: 1 0 0 0 0 0 0 0 0 0 | |
Neighs: 0.00000 ave 0 max 0 min | |
Histogram: 1 0 0 0 0 0 0 0 0 0 | |
FullNghs: 27926.0 ave 27926 max 27926 min | |
Histogram: 1 0 0 0 0 0 0 0 0 0 | |
Total # of neighbors = 27926 | |
Ave neighs/atom = 57.108384 | |
Neighbor list builds = 2 | |
Dangerous builds = 0 | |
Setting up Verlet run ... | |
Unit style : metal | |
Current step : 76 | |
Time step : 0.001 | |
Per MPI rank memory allocation (min/avg/max) = 3.059 | 3.059 | 3.059 Mbytes | |
Step PotEng KinEng TotEng Temp Volume | |
76 -2010460 48.760029 -2010411.2 773 42875 | |
corrupted double-linked list | |
[1] 112200 abort (core dumped) lmp_nequip -in system.in |
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units metal | |
dimension 3 | |
boundary f f f | |
atom_style atomic | |
# ------------------------ FORCE FIELDS ------------------------------ | |
read_data pt.data | |
pair_style nequip | |
pair_coeff * * pt_potential.pth Pt | |
newton off on | |
###################################### | |
minimize 1.0e-5 1.0e-5 1000 10000 | |
min_style cg | |
timestep 0.001 | |
velocity all create 773.00 454883 mom yes rot yes dist gaussian | |
thermo 500 | |
thermo_style custom step pe ke etotal temp vol | |
fix 1 all nvt temp 773.00 773.00 1.0 | |
dump 1 all xyz 500 movie.xyz | |
dump_modify 1 element Pt | |
run 100000 | |
unfix 1 | |
fix 2 all nvt temp 773.00 303.00 1.0 | |
dump 2 all xyz 500 movie2.xyz | |
dump_modify 2 element Pt | |
run 100000 | |
unfix 2 | |
fix 3 all nvt temp 303.00 303.00 1.0 | |
dump 3 all xyz 500 movie3.xyz | |
dump_modify 3 element Pt | |
run 100000 | |
unfix 3 | |
write_data output_npc3.data |
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