diff --git a/examples/gjf/log.15Oct19.gjf.vfull.g++.1 b/examples/gjf/log.15Oct19.gjf.vfull.g++.1 new file mode 100644 index 0000000000..e3e9cce124 --- /dev/null +++ b/examples/gjf/log.15Oct19.gjf.vfull.g++.1 @@ -0,0 +1,125 @@ +LAMMPS (19 Sep 2019) + using 1 OpenMP thread(s) per MPI task +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 864 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000150019 secs + read_data CPU = 0.001946 secs + +include ff-argon.lmp +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 +mass 1 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix lang all langevin 10 10 1 26488 gjf vfull +fix nve all nve + +thermo 200 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.94072 + ghost atom cutoff = 6.94072 + binsize = 3.47036, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.875 | 6.875 | 6.875 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 11.080223 -56.207655 0 -54.97164 37.215524 + 200 8.2588471 -55.073602 0 -54.152316 339.80416 + 400 8.1427292 -55.072244 0 -54.16391 338.91883 + 600 8.7595618 -55.066739 0 -54.089596 344.25426 + 800 8.550633 -55.148315 0 -54.194479 318.9385 + 1000 8.5394337 -55.125709 0 -54.173122 326.59471 + 1200 8.565973 -55.114892 0 -54.159345 328.5193 + 1400 8.2092914 -55.109233 0 -54.193475 329.56161 + 1600 8.209495 -55.138161 0 -54.22238 321.39971 + 1800 8.4039924 -55.13355 0 -54.196072 322.64214 + 2000 8.4548937 -55.062994 0 -54.119838 343.29888 + 2200 8.3775139 -55.13364 0 -54.199116 323.63744 + 2400 8.537332 -55.163702 0 -54.21135 315.62864 + 2600 8.672488 -55.112054 0 -54.144625 330.1106 + 2800 8.3000218 -55.147275 0 -54.221396 318.73112 + 3000 8.3552421 -55.135164 0 -54.203124 323.53075 + 3200 8.4126798 -55.135753 0 -54.197306 321.48817 + 3400 8.4986413 -55.135408 0 -54.187372 323.42951 + 3600 8.38431 -55.103932 0 -54.16865 330.68929 + 3800 8.8262454 -55.103648 0 -54.119067 332.97779 + 4000 7.9658136 -55.120402 0 -54.231803 324.9595 + 4200 8.2265544 -55.129011 0 -54.211327 323.87069 + 4400 8.1253738 -55.153089 0 -54.246691 316.304 + 4600 8.2010823 -55.124053 0 -54.20921 325.98402 + 4800 8.5512149 -55.075877 0 -54.121976 338.30137 + 5000 8.4737659 -55.158604 0 -54.213343 316.22418 +Loop time of 2.73236 on 1 procs for 5000 steps with 864 atoms + +Performance: 15810.507 ns/day, 0.002 hours/ns, 1829.920 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 52.20 +Bond | 0.00042836 | 0.00042836 | 0.00042836 | 0.0 | 0.02 +Neigh | 0.12819 | 0.12819 | 0.12819 | 0.0 | 4.69 +Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 2.15 +Output | 0.00047283 | 0.00047283 | 0.00047283 | 0.0 | 0.02 +Modify | 1.0924 | 1.0924 | 1.0924 | 0.0 | 39.98 +Other | | 0.02605 | | | 0.95 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1593 ave 1593 max 1593 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18143 ave 18143 max 18143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18143 +Ave neighs/atom = 20.9988 +Ave special neighs/atom = 0 +Neighbor list builds = 158 +Dangerous builds = 5 + + +Total wall time: 0:00:02 diff --git a/examples/gjf/log.15Oct19.gjf.vfull.g++.4 b/examples/gjf/log.15Oct19.gjf.vfull.g++.4 new file mode 100644 index 0000000000..95caed5dc9 --- /dev/null +++ b/examples/gjf/log.15Oct19.gjf.vfull.g++.4 @@ -0,0 +1,125 @@ +LAMMPS (19 Sep 2019) + using 1 OpenMP thread(s) per MPI task +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000556268 secs + read_data CPU = 0.003817 secs + +include ff-argon.lmp +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 +mass 1 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix lang all langevin 10 10 1 26488 gjf vfull +fix nve all nve + +thermo 200 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.94072 + ghost atom cutoff = 6.94072 + binsize = 3.47036, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.808 | 6.808 | 6.808 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 11.080228 -56.207655 0 -54.971639 37.215541 + 200 8.4818184 -55.127334 0 -54.181174 324.96159 + 400 8.5960916 -55.09236 0 -54.133453 334.83136 + 600 8.1607556 -55.073136 0 -54.162791 339.035 + 800 8.8350489 -55.133382 0 -54.147819 324.48149 + 1000 8.5692704 -55.118463 0 -54.162548 327.26328 + 1200 8.4174147 -55.126297 0 -54.187322 324.4248 + 1400 8.6362603 -55.123075 0 -54.159688 326.7798 + 1600 8.222512 -55.153799 0 -54.236565 317.8147 + 1800 8.324523 -55.116698 0 -54.188085 327.35373 + 2000 7.9615959 -55.155825 0 -54.267697 315.37215 + 2200 8.495968 -55.083943 0 -54.136205 336.67775 + 2400 7.7926986 -55.044816 0 -54.175529 344.87758 + 2600 8.1551351 -55.069404 0 -54.159687 339.60901 + 2800 8.2593599 -55.084151 0 -54.162807 336.54935 + 3000 8.2860869 -55.110296 0 -54.185971 328.99074 + 3200 8.4074534 -55.123576 0 -54.185712 326.06823 + 3400 8.6694364 -55.128925 0 -54.161836 324.67512 + 3600 8.5718984 -55.129861 0 -54.173653 325.20586 + 3800 8.508102 -55.099093 0 -54.150001 333.91437 + 4000 8.2966658 -55.117782 0 -54.192276 327.13516 + 4200 8.7641728 -55.135792 0 -54.158136 324.00844 + 4400 8.8827909 -55.096369 0 -54.10548 335.08467 + 4600 8.7666577 -55.127213 0 -54.149279 326.15539 + 4800 8.6670762 -55.163395 0 -54.19657 316.48383 + 5000 8.1893094 -55.073756 0 -54.160226 337.95271 +Loop time of 0.870594 on 4 procs for 5000 steps with 864 atoms + +Performance: 49621.267 ns/day, 0.000 hours/ns, 5743.202 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.33582 | 0.35125 | 0.3724 | 2.3 | 40.35 +Bond | 0.00030267 | 0.00031316 | 0.00033538 | 0.0 | 0.04 +Neigh | 0.034246 | 0.03479 | 0.035904 | 0.4 | 4.00 +Comm | 0.15068 | 0.17419 | 0.19191 | 3.6 | 20.01 +Output | 0.00044776 | 0.00054703 | 0.00083177 | 0.0 | 0.06 +Modify | 0.27679 | 0.28079 | 0.28849 | 0.9 | 32.25 +Other | | 0.02871 | | | 3.30 + +Nlocal: 216 ave 216 max 216 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 888.75 ave 899 max 876 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 4536 ave 4737 max 4335 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 18144 +Ave neighs/atom = 21 +Ave special neighs/atom = 0 +Neighbor list builds = 178 +Dangerous builds = 11 + + +Total wall time: 0:00:00 diff --git a/examples/gjf/log.15Oct19.gjf.vhalf.g++.1 b/examples/gjf/log.15Oct19.gjf.vhalf.g++.1 new file mode 100644 index 0000000000..a87b20a887 --- /dev/null +++ b/examples/gjf/log.15Oct19.gjf.vhalf.g++.1 @@ -0,0 +1,125 @@ +LAMMPS (19 Sep 2019) + using 1 OpenMP thread(s) per MPI task +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 864 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000147804 secs + read_data CPU = 0.00194898 secs + +include ff-argon.lmp +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 +mass 1 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix lang all langevin 10 10 1 26488 gjf vhalf +fix nve all nve + +thermo 200 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.94072 + ghost atom cutoff = 6.94072 + binsize = 3.47036, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.5 | 6.5 | 6.5 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 11.080223 -56.207655 0 -54.97164 37.215524 + 200 9.8808568 -55.073602 0 -53.971378 345.62207 + 400 9.8712816 -55.072244 0 -53.971088 345.11889 + 600 10.528988 -55.066739 0 -53.892214 350.60093 + 800 10.167171 -55.148315 0 -54.014152 324.73679 + 1000 10.029026 -55.125709 0 -54.006956 331.93766 + 1200 10.194424 -55.114892 0 -53.977688 334.36032 + 1400 9.3473846 -55.109233 0 -54.066518 333.64378 + 1600 9.7774071 -55.138161 0 -54.047477 327.02358 + 1800 9.9814275 -55.13355 0 -54.020107 328.30017 + 2000 10.2515 -55.062994 0 -53.919424 349.74304 + 2200 9.8126922 -55.13364 0 -54.039019 328.78521 + 2400 10.044314 -55.163702 0 -54.043244 321.03397 + 2600 10.543316 -55.112054 0 -53.935932 336.82099 + 2800 9.7874375 -55.147275 0 -54.055472 324.06626 + 3000 9.7703821 -55.135164 0 -54.045263 328.60665 + 3200 10.141958 -55.135753 0 -54.004402 327.69084 + 3400 10.160576 -55.135408 0 -54.00198 329.39063 + 3600 10.044652 -55.103932 0 -53.983436 336.64469 + 3800 10.662403 -55.103648 0 -53.914241 339.56382 + 4000 9.2921047 -55.120402 0 -54.083853 329.71671 + 4200 9.8744553 -55.129011 0 -54.027501 329.78147 + 4400 9.4085964 -55.153089 0 -54.103546 320.90673 + 4600 9.5463801 -55.124053 0 -54.05914 330.80941 + 4800 10.223884 -55.075877 0 -53.935387 344.30099 + 5000 9.6243338 -55.158604 0 -54.084996 320.3511 +Loop time of 2.29551 on 1 procs for 5000 steps with 864 atoms + +Performance: 18819.358 ns/day, 0.001 hours/ns, 2178.166 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 62.70 +Bond | 0.0004441 | 0.0004441 | 0.0004441 | 0.0 | 0.02 +Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 5.29 +Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 2.59 +Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.02 +Modify | 0.64937 | 0.64937 | 0.64937 | 0.0 | 28.29 +Other | | 0.02522 | | | 1.10 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1593 ave 1593 max 1593 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18143 ave 18143 max 18143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18143 +Ave neighs/atom = 20.9988 +Ave special neighs/atom = 0 +Neighbor list builds = 158 +Dangerous builds = 5 + + +Total wall time: 0:00:02 diff --git a/examples/gjf/log.15Oct19.gjf.vhalf.g++.4 b/examples/gjf/log.15Oct19.gjf.vhalf.g++.4 new file mode 100644 index 0000000000..a70a67a89c --- /dev/null +++ b/examples/gjf/log.15Oct19.gjf.vhalf.g++.4 @@ -0,0 +1,125 @@ +LAMMPS (19 Sep 2019) + using 1 OpenMP thread(s) per MPI task +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000315903 secs + read_data CPU = 0.0653752 secs + +include ff-argon.lmp +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 +mass 1 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix lang all langevin 10 10 1 26488 gjf vhalf +fix nve all nve + +thermo 200 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.94072 + ghost atom cutoff = 6.94072 + binsize = 3.47036, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.433 | 6.433 | 6.433 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 11.080228 -56.207655 0 -54.971639 37.215541 + 200 9.8046716 -55.127334 0 -54.033608 329.70647 + 400 10.174622 -55.09236 0 -53.957366 340.49331 + 600 9.9812299 -55.073136 0 -53.959714 345.56477 + 800 10.512874 -55.133382 0 -53.960655 330.4996 + 1000 9.9587885 -55.118463 0 -54.007545 332.24728 + 1200 10.236607 -55.126297 0 -53.984388 330.94998 + 1400 10.134679 -55.123075 0 -53.992537 332.15441 + 1600 9.8934078 -55.153799 0 -54.050174 323.80795 + 1800 10.064966 -55.116698 0 -53.993936 333.59644 + 2000 9.6736107 -55.155825 0 -54.076719 321.5129 + 2200 10.264537 -55.083943 0 -53.938918 343.02135 + 2400 9.5640032 -55.044816 0 -53.977937 351.23099 + 2600 9.6581077 -55.069404 0 -53.992028 344.99996 + 2800 9.9622575 -55.084151 0 -53.972846 342.6574 + 3000 9.8724909 -55.110296 0 -54.009005 334.68094 + 3200 10.032027 -55.123576 0 -54.004488 331.89534 + 3400 10.221132 -55.128925 0 -53.988742 330.24082 + 3600 10.085802 -55.129861 0 -54.004774 330.63601 + 3800 10.098545 -55.099093 0 -53.972585 339.61905 + 4000 10.000257 -55.117782 0 -54.002238 333.24569 + 4200 10.20477 -55.135792 0 -53.997435 329.17565 + 4400 10.545132 -55.096369 0 -53.920044 341.04725 + 4600 10.376108 -55.127213 0 -53.969743 331.92825 + 4800 10.247392 -55.163395 0 -54.020283 322.15219 + 5000 9.7753102 -55.073756 0 -53.983305 343.64146 +Loop time of 1.19785 on 4 procs for 5000 steps with 864 atoms + +Performance: 36064.674 ns/day, 0.001 hours/ns, 4174.152 timesteps/s +88.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.36387 | 0.38652 | 0.44086 | 5.1 | 32.27 +Bond | 0.00028847 | 0.00030833 | 0.000338 | 0.0 | 0.03 +Neigh | 0.033934 | 0.034959 | 0.036917 | 0.6 | 2.92 +Comm | 0.39292 | 0.47821 | 0.52198 | 7.3 | 39.92 +Output | 0.00050343 | 0.0012343 | 0.0023338 | 1.9 | 0.10 +Modify | 0.1605 | 0.17963 | 0.19457 | 2.9 | 15.00 +Other | | 0.117 | | | 9.77 + +Nlocal: 216 ave 216 max 216 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 888.75 ave 899 max 876 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 4536 ave 4737 max 4335 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 18144 +Ave neighs/atom = 21 +Ave special neighs/atom = 0 +Neighbor list builds = 178 +Dangerous builds = 11 + + +Total wall time: 0:00:01