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_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000
# For Simulator : LAMMPS 22 Sep 2017
# Running on : LAMMPS 2 Aug 2023
#
Lattice spacing in x,y,z = 3.3039999 3.3039999 3.3039999
Created orthogonal box = (0 0 0) to (33.039999 33.039999 33.039999)
1 by 1 by 1 MPI processor grid
Created 2000 atoms
using lattice units in orthogonal box = (0 0 0) to (33.039999 33.039999 33.039999)
create_atoms CPU = 0.000 seconds
Initial system volume: 36067.8354598608 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_399364650444_000#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 = 8.150959
ghost atom cutoff = 8.150959
binsize = 4.0754795, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair adp, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -16134.588 -16134.588 -16200 -16200 253.15 253.15 36067.835 36067.835 1937.1334 1937.1334
1000 -16063.913 -16063.913 -16130.58 -16130.58 258.01038 258.01038 36265.66 36265.66 -585.30241 -585.30241
Loop time of 7.29081 on 1 procs for 1000 steps with 2000 atoms
Performance: 11.851 ns/day, 2.025 hours/ns, 137.159 timesteps/s, 274.318 katom-step/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.2079 | 7.2079 | 7.2079 | 0.0 | 98.86
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 0.21
Output | 8.8757e-05 | 8.8757e-05 | 8.8757e-05 | 0.0 | 0.00
Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.85
Other | | 0.005803 | | | 0.08
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119 ave 4119 max 4119 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 = 251.887121857214, Press = -105.375822690188
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 6.351 | 6.351 | 6.351 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -16063.913 -16063.913 -16130.58 -16130.58 258.01038 258.01038 36265.66 36265.66 -585.30241 -585.30241
2000 -16076.971 -16076.971 -16141.42 -16141.42 249.42383 249.42383 36256.397 36256.397 -1657.1119 -1657.1119
Loop time of 7.61183 on 1 procs for 1000 steps with 2000 atoms
Performance: 11.351 ns/day, 2.114 hours/ns, 131.374 timesteps/s, 262.749 katom-step/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.5272 | 7.5272 | 7.5272 | 0.0 | 98.89
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.015415 | 0.015415 | 0.015415 | 0.0 | 0.20
Output | 6.1425e-05 | 6.1425e-05 | 6.1425e-05 | 0.0 | 0.00
Modify | 0.063586 | 0.063586 | 0.063586 | 0.0 | 0.84
Other | | 0.005554 | | | 0.07
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4166 ave 4166 max 4166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 128088 ave 128088 max 128088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128088
Ave neighs/atom = 64.044
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 252.903622965714, Press = -10.0643509209641
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 6.351 | 6.351 | 6.351 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -16076.971 -16076.971 -16141.42 -16141.42 249.42383 249.42383 36256.397 36256.397 -1657.1119 -1657.1119
3000 -16073.094 -16073.094 -16137.929 -16137.929 250.91821 250.91821 36170.772 36170.772 3228.0987 3228.0987
Loop time of 7.57106 on 1 procs for 1000 steps with 2000 atoms
Performance: 11.412 ns/day, 2.103 hours/ns, 132.082 timesteps/s, 264.164 katom-step/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.4872 | 7.4872 | 7.4872 | 0.0 | 98.89
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 0.20
Output | 4.0947e-05 | 4.0947e-05 | 4.0947e-05 | 0.0 | 0.00
Modify | 0.063257 | 0.063257 | 0.063257 | 0.0 | 0.84
Other | | 0.005459 | | | 0.07
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4154 ave 4154 max 4154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 128757 ave 128757 max 128757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128757
Ave neighs/atom = 64.3785
Neighbor list builds = 0
Dangerous builds = 0
36247.1314925524
LAMMPS calculation completed