LAMMPS (18 Jun 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 4.94936 4.94936 4.94936
Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
create_atoms CPU = 0.000353098 secs
Initial system volume: 121240.009595424 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 = 9.82562
ghost atom cutoff = 9.82562
binsize = 4.91281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 9.82562
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -7928.4597 -7928.4597 -8079.9922 -8079.9922 293.15 293.15 121240.01 121240.01 1335.8935 1335.8935
1000 -7742.683 -7742.683 -7904.7857 -7904.7857 313.59859 313.59859 125276.73 125276.73 506.75346 506.75346
Loop time of 24.4438 on 1 procs for 1000 steps with 4000 atoms
Performance: 3.535 ns/day, 6.790 hours/ns, 40.910 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 23.903 | 23.903 | 23.903 | 0.0 | 97.79
Neigh | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.43
Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.47
Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00
Modify | 0.30119 | 0.30119 | 0.30119 | 0.0 | 1.23
Other | | 0.02034 | | | 0.08
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6266 ave 6266 max 6266 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 535608 ave 535608 max 535608 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 535608
Ave neighs/atom = 133.902
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -7742.683 -7742.683 -7904.7857 -7904.7857 313.59859 313.59859 125276.73 125276.73 506.75346 506.75346
2000 -7756.1294 -7756.1294 -7911.9801 -7911.9801 301.50379 301.50379 125216.6 125216.6 83.496274 83.496274
Loop time of 23.1274 on 1 procs for 1000 steps with 4000 atoms
Performance: 3.736 ns/day, 6.424 hours/ns, 43.239 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 22.523 | 22.523 | 22.523 | 0.0 | 97.39
Neigh | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.63
Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.58
Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00
Modify | 0.26209 | 0.26209 | 0.26209 | 0.0 | 1.13
Other | | 0.0602 | | | 0.26
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6216 ave 6216 max 6216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 535812 ave 535812 max 535812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 535812
Ave neighs/atom = 133.953
Neighbor list bds = 4
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -7779.6232 -7779.6232 -7924.5462 -7924.5462 280.36331 280.36331 124883.97 124883.97 184.14627 184.14627
3000 -7782.0418 -7782.0418 -7921.7398 -7921.7398 270.2552 270.2552 125042.1 125042.1 -130.16496 -130.16496
Loop time of 20.5204 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.210 ns/day, 5.700 hours/ns, 48.732 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 20.17 | 20.17 | 20.17 | 0.0 | 98.29
Neigh | 0.066257 | 0.066257 | 0.066257 | 0.0 | 0.32
Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.51
Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00
Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.77
Other | | 0.02028 | | | 0.10
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6246 ave 6246 max 6246 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 537156 ave 537156 max 537156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 537156
Ave neighs/atom = 134.289
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 -7782.0418 -7782.0418 -7921.7398 -7921.7398 270.2552 270.2552 125042.1 125042.1 -130.16496 -130.16496
4000 -7786.732 -7786.732 -7926.4609 -7926.4609 270.31509 270.31509 124921.12 124921.12 -95.683867 -95.683867
Loop time of 21.8818 on 1 procs for 1000 steps with 4000 atoms
Performance: 3.948 ns/day, 6.078 hours/ns, 45.700 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 21.448 | 21.448 | 21.448 | 0.0 | 98.02
Neigh | 0.048028 | 0.048028 | 0.048028 | 0.0 | 0.22
Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.57
Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00
Modify | 0.22052 | 0.22052 | 0.22052 | 0.0 | 1.01
Other | | 0.04042 | | | 0.18
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6242 ave 6242 max 6242 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 537372 ave 537372 max 537372 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 537372
Ave neighs/atom = 134.343
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
4000 -7786.732 -7786.732 -7926.4609 -7926.4609 270.31509 270.31509 124921.12 124921.12 -95.683867 -95.683867
5000 -7791.0407 -7791.0407 -7930.1832 -7930.1832 269.18062 269.18062 124832.27 124832.27 -65.526845 -65.526845
Loop time of 18.727 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.614 ns/day, 5.202 hours/ns, 53.399 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.863 | 19.863 | 19.863 | 0.0 | 97.89
Neigh | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.55
Comm | 0.04433 | 0.04433 | 0.04433 | 0.0 | 0.22
Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00
Modify | 0.25097 | 0.25097 | 0.25097 | 0.0 | 1.24
Other | | 0.02031 | | | 0.10
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6186 ave 6186 max 6186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 536458 ave 536458 max 536458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 536458
Ave neighs/atom = 134.114
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 289.256158540916, Press = 52.457988603739
Setting up Verlet run ...
Unit style : metal
Current step : 5000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
5000 -7768.764 -7768.764 -7917.6633 -7917.6633 288.05589 288.05589 125150.61 125150.61 -134.72369 -134.72369
6000 -7758.8901 -7758.8901 -7912.9374 -7912.9374 298.01485 298.01485 125455.28 125455.28 -766.39754 -766.39754
Loop time of 20.4869 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.217 ns/day, 5.691 hours/ns, 48.812 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.95 | 19.95 | 19.95 | 0.0 | 97.38
Neigh | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.52
Comm | 0.064621 | 0.064621 | 0.064621 | 0.0 | 0.32
Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00
Modify | 0.32518 | 0.32518 | 0.32518 | 0.0 | 1.59
Other | | 0.0402 | | | 0.20
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6272 ave 6272 max 6272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 535280 ave 535280 max 535280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 535280
Ave neighs/atom = 133.82
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 292.283876803826, Press = -16.7123219062881
Setting up Verlet run ...
Unit style : metal
Current step : 6000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
6000 -7758.8901 -7758.8901 -7912.9374 -7912.9374 298.01485 298.01485 125455.28 125455.28 -766.39754 -766.39754
7000 -7763.311 -7763.311 -7916.369 -7916.369 296.10114 296.10114 125306.38 125306.38 -568.98486 -568.98486
Loop time of 19.5346 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.423 ns/day, 5.426 hours/ns, 51.191 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.036 | 19.036 | 19.036 | 0.0 | 97.45
Neigh | 0.099819 | 0.099819 | 0.099819 | 0.0 | 0.51
Comm | 0.079167 | 0.079167 | 0.079167 | 0.0 | 0.41
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00
Modify | 0.29929 | 0.29929 | 0.29929 | 0.0 | 1.53
Other | | 0.02027 | | | 0.10
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6224 ave 6224 max 6224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: : 1 0 0 0 0 0 0 0 0 0
FullNghs: 534908 ave 534908 max 534908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 534908
Ave neighs/atom = 133.727
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 312.854812973971, Press = 7.74106625404188
Setting up Verlet run ...
Unit style : metal
Current step : 7000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
7000 -7742.2118 -7742.2118 -7905.6379 -7905.6379 316.15878 316.15878 125596.87 125596.87 -635.47931 -635.47931
8000 -7747.2858 -7747.2858 -7908.4334 -7908.4334 311.75079 311.75079 125241.08 125241.08 333.54817 333.54817
Loop time of 23.5959 on 1 procs for 1000 steps with 4000 atoms
Performance: 3.662 ns/day, 6.554 hours/ns, 42.380 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 23.06 | 23.06 | 23.06 | 0.0 | 97.73
Neigh | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.60
Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.45
Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00
Modify | 0.26755 | 0.26755 | 0.26755 | 0.0 | 1.13
Other | | 0.02033 | | | 0.09
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6195 ave 6195 max 6195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 534550 ave 534550 max 534550 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 534550
Ave neighs/atom = 133.637
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 312.972982722173, Press = 4.48910874977963
Setting up Verlet run ...
Unit style : metal
Current step : 8000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
8000 -7747.2858 -7747.2858 -7908.4334 -7908.4334 311.75079 311.75079 125241.08 125241.08 333.54817 333.54817
9000 -7743.3174 -7743.3174 -7905.8581 -7905.8581 314.44594 314.44594 125373.34 125373.34 54.754839 54.754839
Loop time of 21.2311 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.070 ns/day, 5.898 hours/ns, 47.101 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 20.761 | 20.761 | 20.761 | 0.0 | 97.78
Neigh | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.55
Comm | 0.125 | 0.125 | 0.125 | 0.0 | 0.59
Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00
Modify | 0.20786 | 0.20786 | 0.20786 | 0.0 | 0.98
Other | | 0.01998 | | | 0.09
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6242 ave 6242 max 6242 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 534904 ave 534904 max 534904 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 534904
Ave neighs/atom = 133.726
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 313.099796088627, Press = -0.683582917746821
Setting up Verlet run ...
Unit style : metal
Current step : 9000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
9000 -7743.3174 -7743.3174 -7905.8581 -7905.8581 314.44594 314.44594 125373.34 125373.34 54.754839 54.754839
10000 -7743.4145 -7743.4145 -7900.274 -7900.274 303.45538 303.45538 125680.23 125680.23 -544.01466 -544.01466
Loop time of 19.9827 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.324 ns/day, 5.551 hours/ns, 50.043 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.562 | 19.562 | 19.562 | 0.0 | 97.89
Neigh | 0.080812 | 0.080812 | 0.080812 | 0.0 | 0.40
Comm | 0.062182 | 0.062182 | 0.062182 | 0.0 | 0.31
Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00
Modify | 0.25795 | 0.25795 | 0.25795 | 0.0 | 1.29
Other | | 0.01995 | | | 0.10
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6201 ave 6201 max 6201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 534038 ave 534038 max 534038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 534038
Ave neighs/atom = 133.51
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 313.156356141734, Press = -0.55793029125804
Setting up Verlet run ...
Unit style : metal
Current step : 10000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
10000 -7743.4145 -7743.4145 -7900.274 -7900.274 303.45538 303.45538 125680.23 125680.23 -544.01466 -544.01466
11000 -7742.2263 -7742.2263 -7905.9736 -7905.9736 316.78023 316.78023 125382.32 125382.32 45.56363 45.56363
Loop time of 20.6311 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 20.216 | 20.216 | 20.216 | 0.0 | 97.99
Neigh | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.51
Comm | 0.04509 | 0.04509 | 0.04509 | 0.0 | 0.22
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00
Modify | 0.22547 | 0.22547 | 0.22547 | 0.0 | 1.09
Other | | 0.03991 | | | 0.19
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6210 ave 6210 max 6210 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 534662 ave 534662 max 534662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 534662
Ave neighs/atom = 133.666
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 313.032587099107, Press = 2.51338390347714
Setting up Verlet run ...
Unit style : metal
Current step : 11000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
11000 -7742.2263 -7742.2263 -7905.9736 -7905.9736 316.78023 316.78023 125382.32 125382.32 45.56363 45.56363
12000 -7740.6788 -7740.6788 -7902.0482 -7902.0482 312.18016 312.18016 125451.82 125451.82 119.4802 119.4802
Loop time of 20.2399 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.269 ns/day, 5.622 hours/ns, 49.407 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.78 | 19.78 | 19.78 | 0.0 | 97.73
Neigh | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.74
Comm | 0.045246 | 0.045246 | 0.045246 | 0.0 | 0.22
Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00
Modify | 0.22557 | 0.22557 | 0.225 | 0.0 | 1.20
Other | | 0.04036 | | | 0.23
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6288 ave 6288 max 6288 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 537802 ave 537802 max 537802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 537802
Ave neighs/atom = 134.451
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 272.937280299486, Press = -0.404631003669578
Setting up Verlet run ...
Unit style : metal
Current step : 12000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
12000 -7784.5161 -7784.5161 -7925.94 -7925.94 273.59413 273.59413 124927.87 124927.87 -104.02338 -104.02338
13000 -7784.7995 -7784.7995 -7925.4515 -7925.4515 272.1009 272.1009 125170.59 125170.59 -843.13208 -843.13208
Loop time of 19.3441 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.466 ns/day, 5.373 hours/ns, 51.695 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 18.945 | 18.945 | 18.945 | 0.0 | 97.94
Neigh | 0.069404 | 0.069404 | 0.069404 | 0.0 | 0.36
Comm | 0.084849 | 0.084849 | 0.084849 | 0.0 | 0.44
Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00
Modify | 0.2246 | 0.2246 | 0.2246 | 0.0 | 1.16
Other | | 0.02033 | | | 0.11
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6215 ave 6215 max 6215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 537632 ave 537632 max 537632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 537632
Ave neighs/atom = 134.408
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 272.837216433982, Press = -1.42811505755859
Setting up Verlet run ...
Unit style : metal
Current step : 13000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
13000 -7784.7995 -7784.7995 -7925.4515 -7925.4515 272.1009 272.1009 125170.59 125170.59 -843.13208 -843.13208
14000 -7787.2967 -7787.2967 -7928.4992 -7928.4992 273.16585 273.16585 124987.25 124987.25 -487.20611 -487.20611
Loop time of 20.1041 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.298 ns/day, 5.584 hours/ns, 49.741 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.609 | 19.609 | 19.609 | 0.0 | 97.54
Neigh | 0.086841 | 0.086841 | 0.086841 | 0.0 | 0.43
Comm | 0.084912 | 0.084912 | 0.084912 | 0.0 | 0.42
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00
Modify | 0.26311 | 0.26311 | 0.26311 | 0.0 | 1.31
Other | | 0.06006 | | | 0.30
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6283 ave 6283 max 6283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 537334 ave 537334 max 537334 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 537334
Ave neighs/atom = 134.333
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 272.81134751313, Press = -3.17143308619691
Setting up Verlet run ...
Unit style : metal
Current step : 14000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_mel_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
14000 -7735.8262 -7735.8262 -7901.4268 -7901.4268 320.36563 320.36563 125571.64 125571.64 -225.71303 -225.71303
15000 -7741.6678 -7741.6678 -7904.7769 -7904.7769 315.54562 315.54562 125592.03 125592.03 -582.97737 -582.97737
Loop time of 18.4176 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.691 ns/day, 5.116 hours/ns, 54.296 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 17.896 | 17.896 | 17.896 | 0.0 | 97.17
Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.66
Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.57
Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00
Modify | 0.24493 | 0.24493 | 0.24493 | 0.0 | 1.33
Other | | 0.0501 | | | 0.27
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6141 ave 6141 max 6141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 535214 ave 535214 max 535214 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 535214
Ave neighs/atom = 133.804
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 312.927682394128, Press = -0.057982495489899
Setting up Verlet run ...
Unit style : metal
Current step : 15000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
15000 -7741.6678 -7741.6678 -7904.7769 -7904.7769 315.54562 315.54562 125592.03 125592.03 -582.97737 -582.97737
16000 -7743.0439 -7743.0439 -7904.5398 -7904.5398 312.4249 312.4249 125398.52 125398.52 56.98634 56.98634
Loop time of 20.0353 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.312 ns/day, 5.565 hours/ns, 49.912 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.541 | 19.541 | 19.541 | 0.0 | 97.53
Neigh | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.53
Comm | 0.044609 | 0.044609 | 0.044609 | 0.0 | 0.22
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00
Modify | 0.30399 | 0.30399 | 0.30399 | 0.0 | 1.52
Other | | 0.04004 | | | 0.20
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6270 ave 6270 max 6270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 535198 ave 535198 max 535198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 535198
Ave neighs/atom = 133.799
Neighbor list builds = 4
Dangerous builds = 0
flag: Temp = 312.94556737335, Press = 1.22428731718875
Setting up Verlet run ...
Unit style : metal
Current step : 16000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
16000 -7743.0439 -7743.0439 -7904.5398 -7904.5398 312.4249 312.4249 125398.52 125398.52 56.98634 56.98634
17000 -7743.7906 -7743.7906 -7904.9684 -7904.9684 311.80935 311.80935 125326.45 125326.45 286.05989 286.05989
Loop time of 20.1044 on 1 procs for 1000 steps with 4000 atoms
Performance: 4.298 ns/day, 5.585 hours/ns, 49.740 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.626 | 19.84 | 17.284 | 0.0 | 98.06
Neigh | 0.049824 | 0.049824 | 0.049824 | 0.0 | 0.28
Comm | 0.045452 | 0.045452 | 0.045452 | 0.0 | 0.26
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00
Modify | 0.2259 | 0.2259 | 0.2259 | 0.0 | 1.28
Other | | 0.02032 | | | 0.12
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6241 ave 6241 max 6241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 538730 ave 538730 max 538730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 538730
Ave neighs/atom = 134.683
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 252.997661914971, Press = -0.854258828563629
Setting up Verlet run ...
Unit style : metal
Current step : 17000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
17000 -7810.4784 -7810.4784 -7937.9815 -7937.9815 246.66353 246.66353 124612.68 124612.68 -17.239322 -17.239322
18000 -7809.5076 -7809.5076 -7938.3043 -7938.3043 249.16592 249.16592 124462.22 124462.22 455.06024 455.06024
Loop time of 15.6035 on 1 procs for 1000 steps with 4000 atoms
Performance: 5.537 ns/day, 4.334 hours/ns, 64.088 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 15.286 | 15.286 | 15.286 | 0.0 | 97.97
Neigh | 0.069982 | 0.069982 | 0.069982 | 0.0 | 0.45
Comm | 0.044603 | 0.044603 | 0.044603 | 0.0 | 0.29
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00
Modify | 0.18257 | 0.18257 | 0.18257 | 0.0 | 1.17
Other | | 0.02012 | | | 0.13
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6193 ave 6193 max 6193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 539100 ave 539100 max 539100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 539100
Ave neighs/atom = 134.775
Neighbor list builds = 3
Dangerous builds = 0
flag: Temp = 253.006193133508, Press = 1.38820883106419
Setting up Verlet run ...
Unit style : metal
Current step : 18000
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
18000 -7809.5076 -7809.5076 -7938.3043 -7938.3043 249.16592 249.16592 124462.22 124462.22 455.06024 455.06024
19000 -7805.9142 -7805.9142 -7939.4064 -7939.4064 258.24977 258.24977 124722.05 124722.05 -449.92099 -449.92099
Loop time of 15.2046 on 1 procs for 1000 steps with 4000 atoms
Performance: 5.682 ns/day, 4.224 hours/ns, 65.769 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 14.901 | 14.901 | 14.901 | 0.0 | 98.00
Neigh | 0.052354 | 0.052354 | 0.052354 | 0.0 | 0.34
Comm | 0.045146 | 0.045146 | 0.045146 | 0.0 | 0.30
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00
Modify | 0.18597 | 0.18597 | 0.18597 | 0.0 | 1.22
Other | | 0.02027 | | | 0.13
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6253 ave 6253 max 6253 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 538526 ave 538526 max 538526 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 538526
Ave neighs/atom = 134.631
Neighbor list builds = 3
Dangerous builds = 0
124577.251504833
LAMMPS calculation completed