LAMMPS (24 Dec 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195)
1 by 1 by 1 MPI processor grid
Created 8000 atoms
create_atoms CPU = 0.001 seconds
Initial system volume: 285074.72533011 Angstroms^3
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.8
ghost atom cutoff = 6.8
binsize = 3.4, bins = 20 20 20
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.8
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
Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -24795.081 -24795.081 -25077.505 -25077.505 273.15 273.15 285074.73 285074.73 1058.1799 1058.1799
1000 -24491.434 -24491.434 -24797.006 -24797.006 295.53842 295.53842 287702.55 287702.55 -786.8027 -786.8027
Loop time of 36.6733 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.356 ns/day, 10.187 hours/ns, 27.268 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 36.045 | 36.045 | 36.045 | 0.0 | 98.29
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.092889 | 0.092889 | 0.092889 | 0.0 | 0.25
Output | 9.7e-05 | 9.7e-05 | 9.7e-05 | 0.0 | 0.00
Modify | 0.47096 | 0.47096 | 0.47096 | 0.0 | 1.28
Other | | 0.06464 | | | 0.18
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6725.00 ave 6725 max 6725 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: 272000.0 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
flag: Temp = 0, Press = 0
Setting up Verlet run ...
Unit style : metal
Current step : 1000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -24491.434 -24491.434 -24797.006 -24797.006 295.53842 295.53842 287702.55 287702.55 -786.8027 -786.8027
2000 -24502.943 -24502.943 -24776.557 -24776.557 264.63001 264.63001 287345.75 287345.75 314.40542 314.40542
Loop time of 36.0673 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.396 ns/day, 10.019 hours/ns, 27.726 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 35.433 | 35.433 | 35.433 | 0.0 | 98.24
Neigh | 0.098059 | 0.098059 | 0.098059 | 0.0 | 0.27
Comm | 0.093839 | 0.093839 | 0.093839 | 0.0 | 0.26
Output | 8.06e-05 | 8.06e-05 | 8.06e-05 | 0.0 | 0.00
Modify | 0.40672 | 0.40672 | 0.40672 | 0.0 | 1.13
Other | | 0.03508 | | | 0.10
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6573.00 ave 6573 max 6573 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 in
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 265632.0 ave 265632 max 265632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265632
Ave neighs/atom = 33.204000
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 0, Press = 0
Setting up Verlet run ...
Unit style : metal
Current step : 2000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -24417.139 -24417.139 -24729.453 -24729.453 302.05786 302.05786 287734.55 287734.55 286.71663 286.71663
3000 -24407.269 -24407.269 -24738.728 -24738.728 320.57543 320.57543 287836.47 287836.47 -128.59684 -128.59684
Loop time of 40.262 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.146 ns/day, 11.184 hours/ns, 24.837 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 39.571 | 39.571 | 39.571 | 0.0 | 98.28
Neigh | 0.078216 | 0.078216 | 0.078216 | 0.0 | 0.19
Comm | 0.087372 | 0.087372 | 0.087372 | 0.0 | 0.22
Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00
Modify | 0.49162 | 0.49162 | 0.49162 | 0.0 | 1.22
Other | | 0.0342 | | | 0.08
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6572.00 ave 6572 max 6572 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: 265810.0 ave 265810 max 265810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265810
Ave neighs/atom = 33.226250
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 0, Press = 0
Setting up Verlet run ...
Unit style : metal
Current step : 3000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 -24407.269 -24407.269 -24738.728 -24738.728 320.57543 320.57543 287836.47 287836.47 -128.59684 -128.59684
4000 -24397.665 -24397.665 -24741.728 -24741.728 332.76536 332.76536 288200.48 288200.48 -20.513549 -20.513549
Loop time of 37.5075 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.304 ns/day, 10.419 hours/ns, 26.661 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 36.841 | 36.841 | 36.841 | 0.0 | 98.22
Neigh | 0.037398 | 0.037398 | 0.037398 | 0.0 | 0.10
Comm | 0.074767 | 0.074767 | 0.074767 | 0.0 | 0.20
Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00
Modify | 0.4798 | 0.4798 | 0.4798 | 0.0 | 1.28
Other | | 0.07488 | | | 0.20
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6529.00 ave 6529 max 6529 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: 265728.0 ave 265728 max 265728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265728
Ave neighs/atom = 33.216000
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 0, Press = 0
Setting up Verlet run ...
Unit style : metal
Current step : 4000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
4000 -24397.665 -24397.665 -24741.728 -24741.728 332.76536 332.76536 288200.48 288200.48 -20.513549 -20.513549
5000 -24427.189 -24427.189 -24741.705 -24741.705 304.18793 304.18793 287899.05 287899.05 -25.516754 -25.516754
Loop time of 35.8528 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.410 ns/day, 9.959 hours/ns, 27.892 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 35.324 | 35.324 | 35.324 | 0.0 | 98.52
Neigh | 0.036621 | 0.036621 | 0.036621 | 0.0 | 0.10
Comm | 0.07297 | 0.07297 | 0.07297 | 0.0 | 0.20
Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00
Modify | 0.3855 | 0.3855 | 0.3855 | 0.0 | 1.08
Other | | 0.03412 | | | 0.10
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6580.00 ave 6580 max 6580 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: 265646.0 ave 265646 max 265646 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265646
Ave neighs/atom = 33.205750
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 307.487577866319, Press = 1.46556547086414
Setting up Verlet run ...
Unit style : metal
Current step : 5000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
5000 -24427.189 -24427.189 -24741.705 -24741.705 304.18793 304.18793 287899.05 287899.05 -25.516754 -25.516754
6000 -24415.464 -24415.464 -24733.461 -24733.461 307.55513 307.55513 287870.83 287870.83 -101.79273 -101.79273
Loop time of 37.0026 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.335 ns/day, 10.279 hours/ns, 27.025 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 36.399 | 36.399 | 36.399 | 0.0 | 98.37
Neigh | 0.056802 | 0.056802 | 0.056802 | 0.0 | 0.15
Comm | 0.055815 | 0.055815 | 0.055815 | 0.0 | 0.15
Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00
Modify | 0.45703 | 0.45703 | 0.45703 | 0.0 | 1.24
Other | | 0.0344 | | | 0.09
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6566.00 ave 6566 max 6566 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: 265752.0 ave 265752 max 265752 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265752
Ave neighs/atom = 33.219000
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 311.757908811523, Press = 4.00089321570169
Setting up Verlet run ...
Unit style : metal
Current step : 6000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
6000 -24415.464 -24415.464 -24733.461 -24733.461 307.55513 307.55513 287870.83 287870.83 -101.79273 -101.79273
7000 -24423.679 -24423.679 -24741.205 -24741.205 307.09927 307.09927 287788.73 287788.73 129.79674 129.79674
Loop time of 36.4468 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.371 ns/day, 10.124 hours/ns, 27.437 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
Pair | 37.139 | 37.139 | 37.139 | 0.0 | 98.57
Neigh | 0.025142 | 0.025142 | 0.025142 | 0.0 | 0.07
Comm | 0.054718 | 0.054718 | 0.054718 | 0.0 | 0.15
Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00
Modify | 0.40835 | 0.40835 | 0.40835 | 0.0 | 1.08
Other | | 0.05228 | | | 0.14
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6575.00 ave 6575 max 6575 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: 266298.0 ave 266298 max 266298 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 266298
Ave neighs/atom = 33.287250
Neighbor list builds = 2
Dangerous builds = 0
flag: Temp = 272.845205210449, Press = 4.62853187658316
Setting up Verlet run ...
Unit style : metal
Current step : 7000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
7000 -24509.433 -24509.433 -24787.749 -24787.749 269.17766 269.17766 287273.38 287273.38 228.29835 228.29835
8000 -24507.058 -24507.058 -24788.033 -24788.033 271.74891 271.74891 287723.8 287723.8 -259.58873 -259.58873
Loop time of 37.2666 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.318 ns/day, 10.352 hours/ns, 26.834 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 36.646 | 36.646 | 36.646 | 0.0 | 98.33
Neigh | 0.037598 | 0.037598 | 0.037598 | 0.0 | 0.10
Comm | 0.054579 | 0.054579 | 0.054579 | 0.0 | 0.15
Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00
Modify | 0.45501 | 0.45501 | 0.45501 | 0.0 | 1.22
Other | | 0.07368 | | | 0.20
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6633.00 ave 6633 max 6633 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: 266912.0 ave 266912 max 266912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 266912
Ave neighs/atom = 33.364000
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 273.079895034339, Press = -1.78770276775668
Setting up Verlet run ...
Unit style : metal
Current step : 8000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
8000 -24507.058 -24507.058 -24788.033 -24788.033 271.74891 271.74891 287723.8 287723.8 -259.58873 -259.58873
9000 -24497.328 -24497.328 -24779.643 -24779.643 273.0445 273.0445 287452.8 287452.8 100.38736 100.38736
Loop time of 35.2763 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.449 ns/day, 9.799 hours/ns, 28.348 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 34.683 | 34.683 | 34.683 | 0.0 | 98.32
Neigh | 0.03508 | 0.03508 | 0.03508 | 0.0 | 0.10
Comm | 0.052716 | 0.052716 | 0.052716 | 0.0 | 0.15
Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00
Modify | 0.47171 | 0.47171 | 0.47171 | 0.0 | 1.34
Other | | 0.03355 | | | 0.10
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6603.00 ave 6603 max 6603 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: 266494.0 ave 266494 max 266494 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 266494
Ave neighs/atom = 33.311750
Neighbor list builds = 2
Dangerous builds = 0
flag: Temp = 272.907148814905, Press = -1.17293987273239
Setting up Verlet run ...
Unit style : metal
Current step : 9000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
9000 -24497.328 -24497.328 -24779.643 -24779.643 273.0445 273.0445 287452.8 287452.8 100.38736 100.38736
10000 -24508.176 -24508.176 -24788.224 -24788.224 270.85208 270.85208 287250.63 287250.63 161.12435 161.12435
Loop time of 33.3726 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.589 ns/day, 9.270 hours/ns, 29.965 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 32.873 | 32.873 | 32.873 | 0.0 | 98.50
Neigh | 0.024635 | 0.024635 | 0.024635 | 0.0 | 0.07
Comm | 0.05329 | 0.05329 | 0.05329 | 0.0 | 0.16
Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00
Modify | 0.36724 | 0.36724 | 0.36724 | 0.0 | 1.10
Other | | 0.05416 | | | 0.16
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6609.00 ave 6609 max 6609 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: 266296.0 ave 266296 max 266296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 266296
Ave neighs/atom = 33.287000
Neighbor list builds = 2
Dangerous builds = 0
flag: Temp = 273.087210755144, Press = -1.78642036943802
Setting up Verlet run ...
Unit style : metal
Current step : 10000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
10000 -24508.176 -24508.176 -24788.224 -24788.224 270.85208 270.85208 287250.63 287250.63 161.12435 161.12435
11000 -24509.419 -24509.419 -24793.349 -24793.349 274.60617 274.60617 287359.74 287359.74 301.95323 301.95323
Loop time of 32.6173 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.649 ns/day, 9.060 hours/ns, 30.659 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 32.042 | 32.042 | 32.042 | 0.0 | 98.24
Neigh | 0.044836 | 0.044836 | 0.044836 | 0.0 | 0.14
Comm | 0.054116 | 0.054116 | 0.054116 | 0.0 | 0.17
Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00
Modify | 0.44247 | 0.44247 | 0.44247 | 0.0 | 1.36
Other | | 0.03419 | | | 0.10
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6623.00 ave 6623 max 6623 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: 266916.0 ave 266916 max 266916 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 266916
Ave neighs/atom = 33.364500
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 273.170198738663, Press = 1.1786802737912
Setting up Verlet run ...
Unit style : metal
Current step : 11000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
11000 -24420.199 -24420.199 -24747.981 -24747.981 317.01868 317.01868 288073.4 288073.4 -273.71308 -273.71308
12000 -24416.536 -24416.536 -24748.944 -24748.944 321.4923 321.4923 288047.71 288047.71 -175.63237 -175.63237
Loop time of 30.098 on 1 procs for 1000 steps with 8000 atoms
Performance: 2.871 ns/day, 8.361 hours/ns, 33.225 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 29.607 | 29.607 | 29.607 | 0.0 | 98.37
Neigh | 0.033396 | 0.033396 | 0.033396 | 0.0 | 0.11
Comm | 0.057207 | 0.057207 | 0.057207 | 0.0 | 0.19
Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00
Modify | 0.36679 | 0.36679 | 0.36679 | 0.0 | 1.22
Other | | 0.03397 | | | 0.11
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6564.00 ave 6564 max 6564 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: 265946.0 ave 265946 max 265946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265946
Ave neighs/atom = 33.243250
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 312.99199075941, Press = -0.472655922958315
Setting up Verlet run ...
Unit style : metal
Current step : 12000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
12000 -24416.536 -24416.536 -24748.944 -24748.944 321.4923 321.4923 288047.71 288047.71 -175.63237 -175.63237
13000 -24420.377 -24420.377 -24748.027 -24748.027 316.89105 316.89105 287938.67 287938.67 -145.09672 -145.09672
Loop time of 27.469 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.145 ns/day, 7.630 hours/ns, 36.405 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.992 | 26.992 | 26.992 | 0.0 | 98.26
Neigh | 0.037962 | 0.037962 | 0.037962 | 0.0 | 0.14
Comm | 0.052676 | 0.052676 | 0.052676 | 0.0 | 0.19
Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00
Modify | 0.332 | 0.332 | 0.332 | 0.0 | 1.21
Other | | 0.05415 | | | 0.20
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6583.00 ave 6583 max 6583 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: 265834.0 ave 265834 max 265834 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265834
Ave neighs/atom = 33.229250
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 312.93783049965, Press = -0.504937495046798
Setting up Verlet run ...
Unit style : metal
Current step : 13000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
13000 -24420.377 -24420.377 -24748.027 -24748.027 316.89105 316.89105 287938.67 287938.67 -145.09672 -145.09672
14000 -24412.194 -24412.194 -24742.006 -24742.006 318.98272 318.98272 287971.7 287971.7 -132.79777 -132.79777
Loop time of 28.3454 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.048 ns/day, 7.874 hours/ns, 35.279 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 27.874 | 27.874 | 27.874 | 0.0 | 98.34
Neigh | 0.035506 | 0.035506 | 0.035506 | 0.0 | 0.13
Comm | 0.051983 | 0.051983 | 0.051983 | 0.0 | 0.18
Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00
Modify | 0.35034 | 0.35034 | 0.35034 | 0.0 | 1.24
Other | | 0.03396 | | | 0.12
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6559.00 ave 6559 max 6559 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: 265516.0 ave 265516 max 265516 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265516
Ave neighs/atom = 33.189500
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 312.885790532718, Press = 0.0953200131141452
Setting up Verlet run ...
Unit style : metal
Current step : 14000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
14000 -24412.194 -24412.194 -24742.006 -24742.006 318.98272 318.98272 287971.7 287971.7 -132.79777 -132.79777
15000 -24426.213 -24426.213 -24744.127 -24744.127 307.47514 307.47514 288025.15 288025.15 -231.91637 -231.91637
Loop time of 27.2539 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.170 ns/day, 7.571 hours/ns, 36.692 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.81 | 26.81 | 26.81 | 0.0 | 98.37
Neigh | 0.038635 | 0.038635 | 0.038635 | 0.0 | 0.14
Comm | 0.052186 | 0.052186 | 0.052186 | 0.0 | 0.19
Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00
Modify | 0.31952 | 0.31952 | 0.31952 | 0.0 | 1.17
Other | | 0.03341 | | | 0.12
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6581.00 ave 6581 max 6581 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: 265734.0 ave 265734 max 265734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265734
Ave neighs/atom = 33.216750
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 312.897022685452, Press = -0.0152637208670422
Setting up Verlet run ...
Unit style : metal
Current step : 15000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
15000 -24426.213 -24426.213 -24744.127 -24744.127 307.47514 307.47514 288025.15 288025.15 -231.91637 -231.91637
16000 -24413.081 -24413.081 -24738.482 -24738.482 314.71588 314.71588 288208.23 288208.23 -416.25948 -416.25948
Loop time of 27.1343 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.184 ns/day, 7.537 hours/ns, 36.854 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.693 | 26.693 | 26.693 | 0.0 | 98.37
Neigh | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.14
Comm | 0.051703 | 0.051703 | 0.051703 | 0.0 | 0.19
Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00
Modify | 0.31812 | 0.31812 | 0.31812 | 0.0 | 1.17
Other | | 0.03365 | | | 0.12
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6515.00 ave 6515 max 6515 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: 265250.0 ave 265250 max 265250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265250
Ave neighs/atom = 33.156250
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 312.870974929513, Press = 0.424291981324904
Setting up Verlet run ...
Unit style : metal
Current step : 16000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
16000 -24413.081 -24413.081 -24738.482 -24738.482 314.71588 314.71588 288208.23 288208.23 -416.25948 -416.25948
17000 -24411.614 -24411.614 -24741.061 -24741.061 318.62857 318.62857 288125.2 288125.2 -325.23823 -325.23823
Loop time of 27.416 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.151 ns/day, 7.616 hours/ns, 36.475 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.971 | 26.971 | 26.971 | 0.0 | 98.38
Neigh | 0.039008 | 0.039008 | 0.039008 | 0.0 | 0.14
Comm | 0.051804 | 0.051804 | 0.051804 | 0.0 | 0.19
Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00
Modify | 0.32023 | 0.32023 | 0.32023 | 0.0 | 1.17
Other | | 0.03375 | | | 0.12
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6573.00 ave 6573 max 6573 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: 265606.0 ave 265606 max 265606 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265606
Ave neighs/atom = 33.200750
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 312.809208062296, Press = 0.970387957703307
Setting up Verlet run ...
Unit style : metal
Current step : 17000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
17000 -24411.614 -24411.614 -24741.061 -24741.061 318.62857 318.62857 288125.2 288125.2 -325.23823 -325.23823
18000 -24411.956 -24411.956 -24736.887 -24736.887 314.26118 314.26118 287968.64 287968.64 -116.57794 -116.57794
Loop time of 27.3798 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.156 ns/day, 7.605 hours/ns, 36.523 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.932 | 26.932 | 26.932 | 0.0 | 98.37
Neigh | 0.039408 | 0.039408 | 0.039408 | 0.0 | 0.14
Comm | 0.052244 | 0.052244 | 0.052244 | 0.0 | 0.19
Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00
Modify | 0.32191 | 0.32191 | 0.32191 | 0.0 | 1.18
Other | | 0.03391 | | | 0.12
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6570.00 ave 6570 max 6570 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: 265672.0 ave 265672 max 265672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265672
Ave neighs/atom = 33.209000
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 312.853152878851, Press = 0.58353210055126
Setting up Verlet run ...
Unit style : metal
Current step : 18000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
18000 -24411.956 -24411.956 -24736.887 -24736.887 314.26118 314.26118 287968.64 287968.64 -116.57794 -116.57794
19000 -24415.741 -24415.741 -24737.905 -24737.905 311.58532 311.58532 287895.73 287895.73 -36.514779 -36.514779
Loop time of 26.861 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.217 ns/day, 7.461 hours/ns, 37.229 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.414 | 26.414 | 26.414 | 0.0 | 98.34
Neigh | 0.037012 | 0.037012 | 0.037012 | 0.0 | 0.14
Comm | 0.052243 | 0.052243 | 0.052243 | 0.0 | 0.19
Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00
Modify | 0.32444 | 0.32444 | 0.32444 | 0.0 | 1.21
Other | | 0.03339 | | | 0.12
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6522.00 ave 6522 max 6522 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: 265316.0 ave 265316 max 265316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265316
Ave neighs/atom = 33.164500
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 312.96842446368, Press = 1.17003664033687
Setting up Verlet run ...
Unit style : metal
Current step : 19000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
19000 -24415.741 -24415.741 -24737.905 -24737.905 311.58532 311.58532 287895.73 287895.73 -36.514779 -36.514779
20000 -24423.969 -24423.969 -24745.526 -24745.526 310.99828 310.99828 287823.99 287823.99 67.50406 67.50406
Loop time of 27.5857 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.132 ns/day, 7.663 hours/ns, 36.251 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 27.12 | 27.12 | 27.12 | 0.0 | 98.31
Neigh | 0.036911 | 0.036911 | 0.036911 | 0.0 | 0.13
Comm | 0.052232 | 0.052232 | 0.052232 | 0.0 | 0.19
Output | 5.51e-05 | 5.51e-05 | 5.51e-05 | 0.0 | 0.00
Modify | 0.34259 | 0.34259 | 0.34259 | 0.0 | 1.24
Other | | 0.03378 | | | 0.12
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6579.00 ave 6579 max 6579 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: 265358.0 ave 265358 max 265358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265358
Ave neighs/atom = 33.169750
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 313.056932328247, Press = 1.1495110088698
Setting up Verlet run ...
Unit style : metal
Current step : 20000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
20000 -24423.969 -24423.969 -24745.526 -24745.526 310.99828 310.99828 287823.99 287823.99 67.50406 67.50406
21000 -24409.884 -24409.884 -24742.534 -24742.534 321.72636 321.72636 287858.03 287858.03 101.70552 101.70552
Loop time of 26.714 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.234 ns/day, 7.421 hours/ns, 37.434 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.266 | 26.266 | 26.266 | 0.0 | 98.32
Neigh | 0.044231 | 0.044231 | 0.044231 | 0.0 | 0.17
Comm | 0.051337 | 0.051337 | 0.051337 | 0.0 | 0.19
Output | 5.72e-05 | 5.72e-05 | 5.72e-05 | 0.0 | 0.00
Modify | 0.31913 | 0.31913 | 0.31913 | 0.0 | 1.19
Other | | 0.03362 | | | 0.13
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6557.00 ave 6557 max 6557 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: 265124.0 ave 265124 max 265124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265124
Ave neighs/atom = 33.140500
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 313.059956567963, Press = 0.872042252593331
Setting up Verlet run ...
Unit style : metal
Current step : 21000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
21000 -24409.884 -24409.884 -24742.534 -24742.534 321.72636 321.72636 287858.03 287858.03 101.70552 101.70552
22000 -24423.39 -24423.39 -24747.148 -24747.148 313.12614 313.12614 287868.27 287868.27 38.540962 38.540962
Loop time of 25.062 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.447 ns/day, 6.962 hours/ns, 39.901 timesteps/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 | 24.639 | 24.639 | 24.639 | 0.0 | 98.31
Neigh | 0.036726 | 0.036726 | 0.036726 | 0.0 | 0.15
Comm | 0.048535 | 0.048535 | 0.048535 | 0.0 | 0.19
Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00
Modify | 0.3057 | 0.3057 | 0.3057 | 0.0 | 1.22
Other | | 0.03156 | | | 0.13
Nlocal: 8000.00 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6585.00 ave 6585 max 6585 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: 265768.0 ave 265768 max 265768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 265768
Ave neighs/atom = 33.221000
Neighbor list builds = 3
Dangerous builds = 0
287883.835333125
LAMMPS calculation completed