# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088903546333*${_u_distance} variable latticeconst_converted equal 3.031088903546333*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108890354633 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.129123109 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.129123109/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.129123109/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.129123109/(1*1*${_u_distance}) variable V0_metal equal 27848.129123109/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.129123109*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.129123109 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27848.129 27848.129 3301.7316 3301.7316 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.77647 364.77647 28027.658 28027.658 2348.4054 2348.4054 Loop time of 65.0217 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.062 hours/ns, 15.379 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.668 | 64.668 | 64.668 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065269 | 0.065269 | 0.065269 | 0.0 | 0.10 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.25719 | 0.25719 | 0.25719 | 0.0 | 0.40 Other | | 0.03084 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.77647 364.77647 28027.658 28027.658 2348.4054 2348.4054 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84267 317.84267 28034.466 28034.466 2071.0491 2071.0491 Loop time of 70.698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.638 hours/ns, 14.145 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.496 | 70.496 | 70.496 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051933 | 0.051933 | 0.051933 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.11944 | 0.11944 | 0.11944 | 0.0 | 0.17 Other | | 0.0307 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135450.0 ave 135450 max 135450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135450 Ave neighs/atom = 67.725000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84267 317.84267 28034.466 28034.466 2071.0491 2071.0491 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87291 333.87291 28057.549 28057.549 510.34591 510.34591 Loop time of 71.5832 on 1 procs for 1000 steps with 2000 atoms Performance: 1.207 ns/day, 19.884 hours/ns, 13.970 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.384 | 71.384 | 71.384 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 0.04 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.10262 | 0.10262 | 0.10262 | 0.0 | 0.14 Other | | 0.07074 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136048.0 ave 136048 max 136048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136048 Ave neighs/atom = 68.024000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87291 333.87291 28057.549 28057.549 510.34591 510.34591 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32414 344.32414 28061.179 28061.179 850.04033 850.04033 Loop time of 71.5413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.208 ns/day, 19.873 hours/ns, 13.978 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.362 | 71.362 | 71.362 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025494 | 0.025494 | 0.025494 | 0.0 | 0.04 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.14279 | 0.14279 | 0.14279 | 0.0 | 0.20 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135870.0 ave 135870 max 135870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135870 Ave neighs/atom = 67.935000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32414 344.32414 28061.179 28061.179 850.04033 850.04033 5000 -10421.429 -10421.429 -10509.801 -10509.801 342.00981 342.00981 28089.007 28089.007 -1149.2631 -1149.2631 Loop time of 71.053 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.737 hours/ns, 14.074 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.791 | 70.791 | 70.791 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046042 | 0.046042 | 0.046042 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18505 | 0.18505 | 0.18505 | 0.0 | 0.26 Other | | 0.03108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135338.0 ave 135338 max 135338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135338 Ave neighs/atom = 67.669000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.896987314684, Press = -1278.20838239874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10421.429 -10421.429 -10509.801 -10509.801 342.00981 342.00981 28089.007 28089.007 -1149.2631 -1149.2631 6000 -10422.951 -10422.951 -10507.778 -10507.778 328.29063 328.29063 28126.209 28126.209 -3099.7191 -3099.7191 Loop time of 69.8345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.398 hours/ns, 14.320 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.641 | 69.641 | 69.641 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045593 | 0.045593 | 0.045593 | 0.0 | 0.07 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.1376 | 0.1376 | 0.1376 | 0.0 | 0.20 Other | | 0.0106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135412.0 ave 135412 max 135412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135412 Ave neighs/atom = 67.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.199193769561, Press = -113.648003494466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10422.951 -10422.951 -10507.778 -10507.778 328.29063 328.29063 28126.209 28126.209 -3099.7191 -3099.7191 7000 -10422.239 -10422.239 -10506.024 -10506.024 324.25467 324.25467 28112.668 28112.668 -2003.401 -2003.401 Loop time of 70.3794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.550 hours/ns, 14.209 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.133 | 70.133 | 70.133 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025677 | 0.025677 | 0.025677 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.19008 | 0.19008 | 0.19008 | 0.0 | 0.27 Other | | 0.03073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135514.0 ave 135514 max 135514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135514 Ave neighs/atom = 67.757000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.650145077691, Press = -28.6120331879741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10422.239 -10422.239 -10506.024 -10506.024 324.25467 324.25467 28112.668 28112.668 -2003.401 -2003.401 8000 -10424.797 -10424.797 -10511.919 -10511.919 337.17213 337.17213 28096.039 28096.039 -1554.2333 -1554.2333 Loop time of 71.0032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.769 | 70.769 | 70.769 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065571 | 0.065571 | 0.065571 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.22 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135878.0 ave 135878 max 135878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135878 Ave neighs/atom = 67.939000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.024562358393, Press = -6.32373721375903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10424.797 -10424.797 -10511.919 -10511.919 337.17213 337.17213 28096.039 28096.039 -1554.2333 -1554.2333 9000 -10422.388 -10422.388 -10508.621 -10508.621 333.7302 333.7302 28089.31 28089.31 -955.67253 -955.67253 Loop time of 71.24 on 1 procs for 1000 steps with 2000 atoms Performance: 1.213 ns/day, 19.789 hours/ns, 14.037 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.967 | 70.967 | 70.967 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085379 | 0.085379 | 0.085379 | 0.0 | 0.12 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.17713 | 0.17713 | 0.17713 | 0.0 | 0.25 Other | | 0.01064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135214.0 ave 135214 max 135214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135214 Ave neighs/atom = 67.607000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.218607084585, Press = -2.70578325623347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10422.388 -10422.388 -10508.621 -10508.621 333.7302 333.7302 28089.31 28089.31 -955.67253 -955.67253 10000 -10423.057 -10423.057 -10509.09 -10509.09 332.95862 332.95862 28073.95 28073.95 -6.5569166 -6.5569166 Loop time of 73.2891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.358 hours/ns, 13.645 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.924 | 72.924 | 72.924 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025792 | 0.025792 | 0.025792 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.32875 | 0.32875 | 0.32875 | 0.0 | 0.45 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135674.0 ave 135674 max 135674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135674 Ave neighs/atom = 67.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941659695876, Press = -1.0494652092512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10423.057 -10423.057 -10509.09 -10509.09 332.95862 332.95862 28073.95 28073.95 -6.5569166 -6.5569166 11000 -10421.007 -10421.007 -10507.158 -10507.158 333.41658 333.41658 28057.955 28057.955 879.15938 879.15938 Loop time of 72.8514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.236 hours/ns, 13.727 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.574 | 72.574 | 72.574 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 0.03 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.24146 | 0.24146 | 0.24146 | 0.0 | 0.33 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135602.0 ave 135602 max 135602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135602 Ave neighs/atom = 67.801000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828641841421, Press = 6.80709464689618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10421.007 -10421.007 -10507.158 -10507.158 333.41658 333.41658 28057.955 28057.955 879.15938 879.15938 12000 -10425.642 -10425.642 -10510.412 -10510.412 328.06794 328.06794 28028.672 28028.672 2062.9458 2062.9458 Loop time of 70.3548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.543 hours/ns, 14.214 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.102 | 70.102 | 70.102 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045164 | 0.045164 | 0.045164 | 0.0 | 0.06 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.19683 | 0.19683 | 0.19683 | 0.0 | 0.28 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135812.0 ave 135812 max 135812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135812 Ave neighs/atom = 67.906000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922792052807, Press = 4.28053081282524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10425.642 -10425.642 -10510.412 -10510.412 328.06794 328.06794 28028.672 28028.672 2062.9458 2062.9458 13000 -10419.893 -10419.893 -10504.169 -10504.169 326.15978 326.15978 28028.933 28028.933 2683.0364 2683.0364 Loop time of 70.2497 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.514 hours/ns, 14.235 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.033 | 70.033 | 70.033 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070394 | 0.070394 | 0.070394 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.16 Other | | 0.03307 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135806.0 ave 135806 max 135806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135806 Ave neighs/atom = 67.903000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.779638455119, Press = 0.261371302958309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10419.893 -10419.893 -10504.169 -10504.169 326.15978 326.15978 28028.933 28028.933 2683.0364 2683.0364 14000 -10422.6 -10422.6 -10511.009 -10511.009 342.15044 342.15044 28034.021 28034.021 1753.1979 1753.1979 Loop time of 70.6855 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.635 hours/ns, 14.147 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.408 | 70.408 | 70.408 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065558 | 0.065558 | 0.065558 | 0.0 | 0.09 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.18069 | 0.18069 | 0.18069 | 0.0 | 0.26 Other | | 0.03091 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136334.0 ave 136334 max 136334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136334 Ave neighs/atom = 68.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764592578673, Press = -2.50029915002564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10422.6 -10422.6 -10511.009 -10511.009 342.15044 342.15044 28034.021 28034.021 1753.1979 1753.1979 15000 -10414.833 -10414.833 -10504.459 -10504.459 346.86258 346.86258 28049.386 28049.386 1795.4889 1795.4889 Loop time of 72.5293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.191 ns/day, 20.147 hours/ns, 13.788 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.401 | 72.401 | 72.401 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090691 | 0.090691 | 0.090691 | 0.0 | 0.13 Other | | 0.01064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135688.0 ave 135688 max 135688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135688 Ave neighs/atom = 67.844000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.040009452168, Press = -4.60305446501864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10414.833 -10414.833 -10504.459 -10504.459 346.86258 346.86258 28049.386 28049.386 1795.4889 1795.4889 16000 -10425.395 -10425.395 -10508.436 -10508.436 321.37839 321.37839 28036.634 28036.634 1655.8036 1655.8036 Loop time of 66.369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.436 hours/ns, 15.067 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.143 | 66.143 | 66.143 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045897 | 0.045897 | 0.045897 | 0.0 | 0.07 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.25 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135910.0 ave 135910 max 135910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135910 Ave neighs/atom = 67.955000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3178446931, Press = -5.39888297243805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10425.395 -10425.395 -10508.436 -10508.436 321.37839 321.37839 28036.634 28036.634 1655.8036 1655.8036 17000 -10421.9 -10421.9 -10506.829 -10506.829 328.68075 328.68075 28056.261 28056.261 783.35064 783.35064 Loop time of 67.1678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.286 ns/day, 18.658 hours/ns, 14.888 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.965 | 66.965 | 66.965 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12698 | 0.12698 | 0.12698 | 0.0 | 0.19 Other | | 0.05073 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136082.0 ave 136082 max 136082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136082 Ave neighs/atom = 68.041000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181911965058, Press = -6.24302709911305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10421.9 -10421.9 -10506.829 -10506.829 328.68075 328.68075 28056.261 28056.261 783.35064 783.35064 18000 -10421.297 -10421.297 -10507.535 -10507.535 333.75097 333.75097 28070.878 28070.878 138.8287 138.8287 Loop time of 63.5206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.645 hours/ns, 15.743 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.278 | 63.278 | 63.278 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055374 | 0.055374 | 0.055374 | 0.0 | 0.09 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.17681 | 0.17681 | 0.17681 | 0.0 | 0.28 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136064.0 ave 136064 max 136064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136064 Ave neighs/atom = 68.032000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.011855839153, Press = -7.533014226975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10421.297 -10421.297 -10507.535 -10507.535 333.75097 333.75097 28070.878 28070.878 138.8287 138.8287 19000 -10425.664 -10425.664 -10510.998 -10510.998 330.24859 330.24859 28091.132 28091.132 -1419.0638 -1419.0638 Loop time of 66.2669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.407 hours/ns, 15.090 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.061 | 66.061 | 66.061 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 0.04 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.16978 | 0.16978 | 0.16978 | 0.0 | 0.26 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135686.0 ave 135686 max 135686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135686 Ave neighs/atom = 67.843000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.009222112471, Press = -9.16767517278073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10425.664 -10425.664 -10510.998 -10510.998 330.24859 330.24859 28091.132 28091.132 -1419.0638 -1419.0638 20000 -10425.44 -10425.44 -10508.221 -10508.221 320.37097 320.37097 28104.106 28104.106 -1965.693 -1965.693 Loop time of 65.6521 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.237 hours/ns, 15.232 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.443 | 65.443 | 65.443 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 0.04 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.23 Other | | 0.0309 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135304.0 ave 135304 max 135304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135304 Ave neighs/atom = 67.652000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896543918221, Press = -6.10897548124361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10425.44 -10425.44 -10508.221 -10508.221 320.37097 320.37097 28104.106 28104.106 -1965.693 -1965.693 21000 -10420.573 -10420.573 -10506.033 -10506.033 330.74151 330.74151 28091.217 28091.217 -956.75827 -956.75827 Loop time of 61.2431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.411 ns/day, 17.012 hours/ns, 16.328 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.01 | 61.01 | 61.01 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 0.04 Output | 9.86e-05 | 9.86e-05 | 9.86e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 0.24 Other | | 0.06075 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135528.0 ave 135528 max 135528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135528 Ave neighs/atom = 67.764000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942093408951, Press = -2.89047664153539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10420.573 -10420.573 -10506.033 -10506.033 330.74151 330.74151 28091.217 28091.217 -956.75827 -956.75827 22000 -10422.53 -10422.53 -10509.468 -10509.468 336.45992 336.45992 28082.004 28082.004 -755.94689 -755.94689 Loop time of 63.9448 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.762 hours/ns, 15.638 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.802 | 63.802 | 63.802 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025435 | 0.025435 | 0.025435 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10726 | 0.10726 | 0.10726 | 0.0 | 0.17 Other | | 0.01059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135766.0 ave 135766 max 135766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135766 Ave neighs/atom = 67.883000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184514115772, Press = -2.54234010244469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10422.53 -10422.53 -10509.468 -10509.468 336.45992 336.45992 28082.004 28082.004 -755.94689 -755.94689 23000 -10420.01 -10420.01 -10506.946 -10506.946 336.44984 336.44984 28081.575 28081.575 -523.89604 -523.89604 Loop time of 63.1496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.368 ns/day, 17.542 hours/ns, 15.835 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.866 | 62.866 | 62.866 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074606 | 0.074606 | 0.074606 | 0.0 | 0.12 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.19804 | 0.19804 | 0.19804 | 0.0 | 0.31 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135682.0 ave 135682 max 135682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135682 Ave neighs/atom = 67.841000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203078671616, Press = -2.31477720845788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10420.01 -10420.01 -10506.946 -10506.946 336.44984 336.44984 28081.575 28081.575 -523.89604 -523.89604 24000 -10422.323 -10422.323 -10507.915 -10507.915 331.24729 331.24729 28084.223 28084.223 -655.46372 -655.46372 Loop time of 60.9116 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.920 hours/ns, 16.417 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.703 | 60.703 | 60.703 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025249 | 0.025249 | 0.025249 | 0.0 | 0.04 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.25 Other | | 0.03063 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135848.0 ave 135848 max 135848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135848 Ave neighs/atom = 67.924000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391518200871, Press = -1.93619182927217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10422.323 -10422.323 -10507.915 -10507.915 331.24729 331.24729 28084.223 28084.223 -655.46372 -655.46372 25000 -10422.084 -10422.084 -10506.865 -10506.865 328.1112 328.1112 28083.569 28083.569 -568.882 -568.882 Loop time of 56.5403 on 1 procs for 1000 steps with 2000 atoms Performance: 1.528 ns/day, 15.706 hours/ns, 17.686 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.316 | 56.316 | 56.316 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065557 | 0.065557 | 0.065557 | 0.0 | 0.12 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.26 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135550.0 ave 135550 max 135550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135550 Ave neighs/atom = 67.775000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337048059109, Press = -0.947796742464902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10422.084 -10422.084 -10506.865 -10506.865 328.1112 328.1112 28083.569 28083.569 -568.882 -568.882 26000 -10421.835 -10421.835 -10507.29 -10507.29 330.72073 330.72073 28077.509 28077.509 -237.41242 -237.41242 Loop time of 58.3765 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.216 hours/ns, 17.130 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.182 | 58.182 | 58.182 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025224 | 0.025224 | 0.025224 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.14851 | 0.14851 | 0.14851 | 0.0 | 0.25 Other | | 0.02085 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135684.0 ave 135684 max 135684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135684 Ave neighs/atom = 67.842000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364940282462, Press = -0.194572478359702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10421.835 -10421.835 -10507.29 -10507.29 330.72073 330.72073 28077.509 28077.509 -237.41242 -237.41242 27000 -10424.712 -10424.712 -10509.987 -10509.987 330.02411 330.02411 28055.345 28055.345 751.29601 751.29601 Loop time of 53.4853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.857 hours/ns, 18.697 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.242 | 53.242 | 53.242 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045374 | 0.045374 | 0.045374 | 0.0 | 0.08 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.18732 | 0.18732 | 0.18732 | 0.0 | 0.35 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135564.0 ave 135564 max 135564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135564 Ave neighs/atom = 67.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331687047785, Press = 0.928001661298585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10424.712 -10424.712 -10509.987 -10509.987 330.02411 330.02411 28055.345 28055.345 751.29601 751.29601 28000 -10421.638 -10421.638 -10507.005 -10507.005 330.38278 330.38278 28027.044 28027.044 2504.1475 2504.1475 Loop time of 54.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 1.594 ns/day, 15.054 hours/ns, 18.451 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54 | 54 | 54 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045615 | 0.045615 | 0.045615 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.23 Other | | 0.02346 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135688.0 ave 135688 max 135688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135688 Ave neighs/atom = 67.844000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.328523003872, Press = 1.28527666607876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10421.638 -10421.638 -10507.005 -10507.005 330.38278 330.38278 28027.044 28027.044 2504.1475 2504.1475 29000 -10428.219 -10428.219 -10513.006 -10513.006 328.13327 328.13327 28025.532 28025.532 2032.4144 2032.4144 Loop time of 52.599 on 1 procs for 1000 steps with 2000 atoms Performance: 1.643 ns/day, 14.611 hours/ns, 19.012 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.413 | 52.413 | 52.413 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045456 | 0.045456 | 0.045456 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12938 | 0.12938 | 0.12938 | 0.0 | 0.25 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136076.0 ave 136076 max 136076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136076 Ave neighs/atom = 68.038000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192669890926, Press = -0.479752247612323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10428.219 -10428.219 -10513.006 -10513.006 328.13327 328.13327 28025.532 28025.532 2032.4144 2032.4144 30000 -10420.769 -10420.769 -10508.797 -10508.797 340.67853 340.67853 28057.541 28057.541 839.47281 839.47281 Loop time of 47.8377 on 1 procs for 1000 steps with 2000 atoms Performance: 1.806 ns/day, 13.288 hours/ns, 20.904 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.695 | 47.695 | 47.695 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10699 | 0.10699 | 0.10699 | 0.0 | 0.22 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135722.0 ave 135722 max 135722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135722 Ave neighs/atom = 67.861000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167088543767, Press = -1.61170284915686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10420.769 -10420.769 -10508.797 -10508.797 340.67853 340.67853 28057.541 28057.541 839.47281 839.47281 31000 -10423.783 -10423.783 -10507.595 -10507.595 324.36139 324.36139 28051.21 28051.21 1207.974 1207.974 Loop time of 49.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.623 hours/ns, 20.390 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.857 | 48.857 | 48.857 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02538 | 0.02538 | 0.02538 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.31 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135876.0 ave 135876 max 135876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135876 Ave neighs/atom = 67.938000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.078558504141, Press = -2.1854165174984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10423.783 -10423.783 -10507.595 -10507.595 324.36139 324.36139 28051.21 28051.21 1207.974 1207.974 32000 -10422.61 -10422.61 -10508.521 -10508.521 332.48596 332.48596 28053.793 28053.793 826.0068 826.0068 Loop time of 47.7349 on 1 procs for 1000 steps with 2000 atoms Performance: 1.810 ns/day, 13.260 hours/ns, 20.949 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.592 | 47.592 | 47.592 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025215 | 0.025215 | 0.025215 | 0.0 | 0.05 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.22 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135702.0 ave 135702 max 135702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135702 Ave neighs/atom = 67.851000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.027169588854, Press = -2.90903667240146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10422.61 -10422.61 -10508.521 -10508.521 332.48596 332.48596 28053.793 28053.793 826.0068 826.0068 33000 -10419.843 -10419.843 -10507.989 -10507.989 341.13198 341.13198 28065.681 28065.681 467.00735 467.00735 Loop time of 45.6089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.894 ns/day, 12.669 hours/ns, 21.926 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.444 | 45.444 | 45.444 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025773 | 0.025773 | 0.025773 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12791 | 0.12791 | 0.12791 | 0.0 | 0.28 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135856.0 ave 135856 max 135856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135856 Ave neighs/atom = 67.928000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144010633979, Press = -4.58728725756096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10419.843 -10419.843 -10507.989 -10507.989 341.13198 341.13198 28065.681 28065.681 467.00735 467.00735 34000 -10422.656 -10422.656 -10508.302 -10508.302 331.45982 331.45982 28089.872 28089.872 -993.83963 -993.83963 Loop time of 49.5172 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.755 hours/ns, 20.195 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.345 | 49.345 | 49.345 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027822 | 0.027822 | 0.027822 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.11407 | 0.11407 | 0.11407 | 0.0 | 0.23 Other | | 0.0307 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135718.0 ave 135718 max 135718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135718 Ave neighs/atom = 67.859000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.176826692682, Press = -4.53406282373006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10422.656 -10422.656 -10508.302 -10508.302 331.45982 331.45982 28089.872 28089.872 -993.83963 -993.83963 35000 -10425.082 -10425.082 -10510.097 -10510.097 329.01859 329.01859 28094.623 28094.623 -1389.504 -1389.504 Loop time of 49.5985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.742 ns/day, 13.777 hours/ns, 20.162 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.433 | 49.433 | 49.433 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.26 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135496.0 ave 135496 max 135496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135496 Ave neighs/atom = 67.748000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230243512707, Press = -2.85594021679637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10425.082 -10425.082 -10510.097 -10510.097 329.01859 329.01859 28094.623 28094.623 -1389.504 -1389.504 36000 -10420.811 -10420.811 -10507.902 -10507.902 337.05021 337.05021 28093.969 28093.969 -1145.0476 -1145.0476 Loop time of 49.5374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.744 ns/day, 13.760 hours/ns, 20.187 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.335 | 49.335 | 49.335 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045348 | 0.045348 | 0.045348 | 0.0 | 0.09 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.22 Other | | 0.05055 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135208.0 ave 135208 max 135208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135208 Ave neighs/atom = 67.604000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208232501584, Press = -1.42151962602511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10420.811 -10420.811 -10507.902 -10507.902 337.05021 337.05021 28093.969 28093.969 -1145.0476 -1145.0476 37000 -10425.276 -10425.276 -10510.551 -10510.551 330.02245 330.02245 28071.531 28071.531 -344.45485 -344.45485 Loop time of 49.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.737 ns/day, 13.815 hours/ns, 20.107 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.585 | 49.585 | 49.585 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.23 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135522.0 ave 135522 max 135522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135522 Ave neighs/atom = 67.761000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193850898898, Press = -1.58249175218933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10425.276 -10425.276 -10510.551 -10510.551 330.02245 330.02245 28071.531 28071.531 -344.45485 -344.45485 38000 -10422.686 -10422.686 -10509.01 -10509.01 334.08368 334.08368 28081.736 28081.736 -593.96714 -593.96714 Loop time of 48.9133 on 1 procs for 1000 steps with 2000 atoms Performance: 1.766 ns/day, 13.587 hours/ns, 20.444 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.723 | 48.723 | 48.723 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050359 | 0.050359 | 0.050359 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.1274 | 0.1274 | 0.1274 | 0.0 | 0.26 Other | | 0.01271 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135566.0 ave 135566 max 135566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135566 Ave neighs/atom = 67.783000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.099223201296, Press = -1.36573463100008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10422.686 -10422.686 -10509.01 -10509.01 334.08368 334.08368 28081.736 28081.736 -593.96714 -593.96714 39000 -10425.122 -10425.122 -10508.99 -10508.99 324.57591 324.57591 28079.263 28079.263 -394.35483 -394.35483 Loop time of 48.3436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.787 ns/day, 13.429 hours/ns, 20.685 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.212 | 48.212 | 48.212 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025495 | 0.025495 | 0.025495 | 0.0 | 0.05 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.095646 | 0.095646 | 0.095646 | 0.0 | 0.20 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135442.0 ave 135442 max 135442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135442 Ave neighs/atom = 67.721000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.091450020518, Press = -1.07798188735738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10425.122 -10425.122 -10508.99 -10508.99 324.57591 324.57591 28079.263 28079.263 -394.35483 -394.35483 40000 -10420.375 -10420.375 -10509.25 -10509.25 343.95746 343.95746 28083.485 28083.485 -794.6397 -794.6397 Loop time of 50.5874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.708 ns/day, 14.052 hours/ns, 19.768 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.384 | 50.384 | 50.384 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045337 | 0.045337 | 0.045337 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.25 Other | | 0.03085 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135350.0 ave 135350 max 135350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135350 Ave neighs/atom = 67.675000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 28070.5781505476 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0