LAMMPS (2 Aug 2023 - Update 1)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
# For Simulator : LAMMPS 30 Jul 2021
# Running on : LAMMPS 2 Aug 2023
#
Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246
Created orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246)
1 by 1 by 1 MPI processor grid
Created 2000 atoms
using lattice units in orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246)
create_atoms CPU = 0.000 seconds
Initial system volume: 23279.1146518723 Angstroms^3
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- OpenKIM Project: doi:10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/SM_699257350704_001#item-citation
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 = 7.3
ghost atom cutoff = 7.3
binsize = 3.65, bins = 8 8 8
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) pair eam/fs, perpetual, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
bin: none
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -8163.9551 -8163.9551 -8244.8702 -8244.8702 313.15 313.15 23279.115 23279.115 3712.6797 3712.6797
1000 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.47444 303.47444 23390.565 23390.565 -2107.8448 -2107.8448
Loop time of 5.46732 on 1 procs for 1000 steps with 2000 atoms
Performance: 15.803 ns/day, 1.519 hours/ns, 182.905 timesteps/s, 365.810 katom-step/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.3691 | 5.3691 | 5.3691 | 0.0 | 98.20
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.39
Output | 5.7649e-05 | 5.7649e-05 | 5.7649e-05 | 0.0 | 0.00
Modify | 0.06955 | 0.06955 | 0.06955 | 0.0 | 1.27
Other | | 0.007169 | | | 0.13
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 136000
Ave neighs/atom = 68
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 312.761092233071, Press = -48.4603635913766
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.47444 303.47444 23390.565 23390.565 -2107.8448 -2107.8448
2000 -8077.4639 -8077.4639 -8158.4773 -8158.4773 313.53013 313.53013 23330.958 23330.958 3109.3452 3109.3452
Loop time of 6.6364 on 1 procs for 1000 steps with 2000 atoms
Performance: 13.019 ns/day, 1.843 hours/ns, 150.684 timesteps/s, 301.368 katom-step/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.5432 | 6.5432 | 6.5432 | 0.0 | 98.60
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 0.30
Output | 5.6817e-05 | 5.6817e-05 | 5.6817e-05 | 0.0 | 0.00
Modify | 0.06636 | 0.06636 | 0.06636 | 0.0 | 1.00
Other | | 0.006741 | | | 0.10
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5446 ave 5446 max 5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 139198 ave 139198 max 139198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 139198
Ave neighs/atom = 69.599
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 313.12022702804, Press = 13.1094094221503
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -8077.4639 -8077.4639 -8158.4773 -8158.4773 313.53013 313.53013 23330.958 23330.958 3109.3452 3109.3452
3000 -8077.0833 -8077.0833 -8156.7802 -8156.7802 308.43546 308.43546 23384.653 23384.653 -1424.4892 -1424.4892
Loop time of 6.71478 on 1 procs for 1000 steps with 2000 atoms
Performance: 12.867 ns/day, 1.865 hours/ns, 148.925 timesteps/s, 297.850 katom-step/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.6234 | 6.6234 | 6.6234 | 0.0 | 98.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 0.30
Output | 5.4793e-05 | 5.4793e-05 | 5.4793e-05 | 0.0 | 0.00
Modify | 0.065 | 0.065 | 0.065 | 0.0 | 0.97
Other | | 0.0063 | | | 0.09
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 139438 ave 139438 max 139438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 139438
Ave neighs/atom = 69.719
Neighbor list builds = 0
Dangerous builds = 0
23373.0469239468
LAMMPS calculation completed