# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391808986664*${_u_distance} variable latticeconst_converted equal 3.521391808986664*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139180898666 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9636690176 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*1*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9636690176*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9636690176 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 11 11 11 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.964 43665.964 3706.5672 3706.5672 1000 -17481.599 -17481.599 -17643.271 -17643.271 312.76614 312.76614 44145.559 44145.559 3424.9576 3424.9576 Loop time of 93.4886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.924 ns/day, 25.969 hours/ns, 10.696 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.21 | 93.21 | 93.21 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058558 | 0.058558 | 0.058558 | 0.0 | 0.06 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.20083 | 0.20083 | 0.20083 | 0.0 | 0.21 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17481.599 -17481.599 -17643.271 -17643.271 312.76614 312.76614 44145.559 44145.559 3424.9576 3424.9576 2000 -17492.918 -17492.918 -17649.232 -17649.232 302.40073 302.40073 44191.454 44191.454 -987.83559 -987.83559 Loop time of 107.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.789 hours/ns, 9.325 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107 | 107 | 107 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038866 | 0.038866 | 0.038866 | 0.0 | 0.04 Output | 0.0001367 | 0.0001367 | 0.0001367 | 0.0 | 0.00 Modify | 0.17878 | 0.17878 | 0.17878 | 0.0 | 0.17 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363212.0 ave 363212 max 363212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363212 Ave neighs/atom = 90.803000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17492.918 -17492.918 -17649.232 -17649.232 302.40073 302.40073 44191.454 44191.454 -987.83559 -987.83559 3000 -17496.641 -17496.641 -17645.614 -17645.614 288.19846 288.19846 44186.725 44186.725 -100.15642 -100.15642 Loop time of 108.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.154 hours/ns, 9.212 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.32 | 108.32 | 108.32 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038541 | 0.038541 | 0.038541 | 0.0 | 0.04 Output | 5.75e-05 | 5.75e-05 | 5.75e-05 | 0.0 | 0.00 Modify | 0.17615 | 0.17615 | 0.17615 | 0.0 | 0.16 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361942.0 ave 361942 max 361942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361942 Ave neighs/atom = 90.485500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17496.641 -17496.641 -17645.614 -17645.614 288.19846 288.19846 44186.725 44186.725 -100.15642 -100.15642 4000 -17492.425 -17492.425 -17646.362 -17646.362 297.8022 297.8022 44185.307 44185.307 50.790462 50.790462 Loop time of 110.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.571 hours/ns, 9.086 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.84 | 109.84 | 109.84 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038678 | 0.038678 | 0.038678 | 0.0 | 0.04 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.14 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362834.0 ave 362834 max 362834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362834 Ave neighs/atom = 90.708500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.425 -17492.425 -17646.362 -17646.362 297.8022 297.8022 44185.307 44185.307 50.790462 50.790462 5000 -17494.964 -17494.964 -17643.939 -17643.939 288.20314 288.20314 44224.979 44224.979 -2368.9154 -2368.9154 Loop time of 109.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.510 hours/ns, 9.105 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.6 | 109.6 | 109.6 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.17872 | 0.17872 | 0.17872 | 0.0 | 0.16 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363032.0 ave 363032 max 363032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363032 Ave neighs/atom = 90.758000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.49857973216, Press = 291.998206555913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17494.964 -17494.964 -17643.939 -17643.939 288.20314 288.20314 44224.979 44224.979 -2368.9154 -2368.9154 6000 -17490.527 -17490.527 -17641.585 -17641.585 292.23173 292.23173 44201.739 44201.739 -204.1205 -204.1205 Loop time of 116.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.231 hours/ns, 8.618 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.74 | 115.74 | 115.74 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068466 | 0.068466 | 0.068466 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.20474 | 0.20474 | 0.20474 | 0.0 | 0.18 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362102.0 ave 362102 max 362102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362102 Ave neighs/atom = 90.525500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.955118035419, Press = 78.5961104353192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17490.527 -17490.527 -17641.585 -17641.585 292.23173 292.23173 44201.739 44201.739 -204.1205 -204.1205 7000 -17496.27 -17496.27 -17645.653 -17645.653 288.99107 288.99107 44187.521 44187.521 -82.945429 -82.945429 Loop time of 114.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.867 hours/ns, 8.717 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03901 | 0.03901 | 0.03901 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1831 | 0.1831 | 0.1831 | 0.0 | 0.16 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363100.0 ave 363100 max 363100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363100 Ave neighs/atom = 90.775000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.262758285019, Press = 67.4595758767282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17496.27 -17496.27 -17645.653 -17645.653 288.99107 288.99107 44187.521 44187.521 -82.945429 -82.945429 8000 -17487.983 -17487.983 -17642.88 -17642.88 299.65765 299.65765 44165.217 44165.217 2134.8377 2134.8377 Loop time of 115.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.976 hours/ns, 8.687 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.84 | 114.84 | 114.84 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038525 | 0.038525 | 0.038525 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.17 Other | | 0.03902 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362224.0 ave 362224 max 362224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362224 Ave neighs/atom = 90.556000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.21384996268, Press = 21.6370786916324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17487.983 -17487.983 -17642.88 -17642.88 299.65765 299.65765 44165.217 44165.217 2134.8377 2134.8377 9000 -17492.355 -17492.355 -17644.38 -17644.38 294.10292 294.10292 44227.236 44227.236 -2659.0668 -2659.0668 Loop time of 104.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.131 hours/ns, 9.536 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.59 | 104.59 | 104.59 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040329 | 0.040329 | 0.040329 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.22563 | 0.22563 | 0.22563 | 0.0 | 0.22 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363564.0 ave 363564 max 363564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363564 Ave neighs/atom = 90.891000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.33468383103, Press = 4.11599761462458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17492.355 -17492.355 -17644.38 -17644.38 294.10292 294.10292 44227.236 44227.236 -2659.0668 -2659.0668 10000 -17496.637 -17496.637 -17645.283 -17645.283 287.56478 287.56478 44175.762 44175.762 879.49985 879.49985 Loop time of 103.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.809 hours/ns, 9.642 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.49 | 103.49 | 103.49 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.16 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362764.0 ave 362764 max 362764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362764 Ave neighs/atom = 90.691000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.442742274697, Press = 10.7786414908136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17496.637 -17496.637 -17645.283 -17645.283 287.56478 287.56478 44175.762 44175.762 879.49985 879.49985 11000 -17496.175 -17496.175 -17644.484 -17644.484 286.91365 286.91365 44195.909 44195.909 -439.13117 -439.13117 Loop time of 100.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.782 hours/ns, 9.999 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.792 | 99.792 | 99.792 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038439 | 0.038439 | 0.038439 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16526 | 0.16526 | 0.16526 | 0.0 | 0.17 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362936.0 ave 362936 max 362936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362936 Ave neighs/atom = 90.734000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.441198841349, Press = 12.6058552294417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17496.175 -17496.175 -17644.484 -17644.484 286.91365 286.91365 44195.909 44195.909 -439.13117 -439.13117 12000 -17493.902 -17493.902 -17644.097 -17644.097 290.56068 290.56068 44213.734 44213.734 -1516.0505 -1516.0505 Loop time of 102.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.340 hours/ns, 9.802 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.78 | 101.78 | 101.78 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058881 | 0.058881 | 0.058881 | 0.0 | 0.06 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.165 | 0.165 | 0.165 | 0.0 | 0.16 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362628.0 ave 362628 max 362628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362628 Ave neighs/atom = 90.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.349425936113, Press = 8.81125993263832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17493.902 -17493.902 -17644.097 -17644.097 290.56068 290.56068 44213.734 44213.734 -1516.0505 -1516.0505 13000 -17493.924 -17493.924 -17645.928 -17645.928 294.06239 294.06239 44175.243 44175.243 695.52407 695.52407 Loop time of 142.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.566 hours/ns, 7.021 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.11 | 142.11 | 142.11 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053153 | 0.053153 | 0.053153 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.23619 | 0.23619 | 0.23619 | 0.0 | 0.17 Other | | 0.0392 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362542.0 ave 362542 max 362542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362542 Ave neighs/atom = 90.635500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.431003854376, Press = 7.06797590892194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17493.924 -17493.924 -17645.928 -17645.928 294.06239 294.06239 44175.243 44175.243 695.52407 695.52407 14000 -17494.877 -17494.877 -17644.926 -17644.926 290.28027 290.28027 44198.586 44198.586 -564.36062 -564.36062 Loop time of 149.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.571 hours/ns, 6.682 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.28 | 149.28 | 149.28 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058672 | 0.058672 | 0.058672 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.27555 | 0.27555 | 0.27555 | 0.0 | 0.18 Other | | 0.03875 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362984.0 ave 362984 max 362984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362984 Ave neighs/atom = 90.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.369990606993, Press = 5.79221977413667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17494.877 -17494.877 -17644.926 -17644.926 290.28027 290.28027 44198.586 44198.586 -564.36062 -564.36062 15000 -17488.908 -17488.908 -17643.165 -17643.165 298.4224 298.4224 44195.416 44195.416 -1.6775605 -1.6775605 Loop time of 184.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.223 hours/ns, 5.423 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.94 | 183.94 | 183.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058035 | 0.058035 | 0.058035 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.36236 | 0.36236 | 0.36236 | 0.0 | 0.20 Other | | 0.0386 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362164.0 ave 362164 max 362164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362164 Ave neighs/atom = 90.541000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.465130436597, Press = 6.31997008594884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17488.908 -17488.908 -17643.165 -17643.165 298.4224 298.4224 44195.416 44195.416 -1.6775605 -1.6775605 16000 -17489.12 -17489.12 -17640.467 -17640.467 292.79261 292.79261 44192.425 44192.425 661.87675 661.87675 Loop time of 184.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.168 hours/ns, 5.429 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.78 | 183.78 | 183.78 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058699 | 0.058699 | 0.058699 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.3244 | 0.3244 | 0.3244 | 0.0 | 0.18 Other | | 0.0387 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362872.0 ave 362872 max 362872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362872 Ave neighs/atom = 90.718000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.495743529232, Press = 1.85226740796662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17489.12 -17489.12 -17640.467 -17640.467 292.79261 292.79261 44192.425 44192.425 661.87675 661.87675 17000 -17493.889 -17493.889 -17645.55 -17645.55 293.39698 293.39698 44220.774 44220.774 -2310.6833 -2310.6833 Loop time of 184.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.326 hours/ns, 5.412 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.36 | 184.36 | 184.36 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087426 | 0.087426 | 0.087426 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.29067 | 0.29067 | 0.29067 | 0.0 | 0.16 Other | | 0.03875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362990.0 ave 362990 max 362990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362990 Ave neighs/atom = 90.747500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.507572507328, Press = 4.11212272624186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17493.889 -17493.889 -17645.55 -17645.55 293.39698 293.39698 44220.774 44220.774 -2310.6833 -2310.6833 18000 -17493.798 -17493.798 -17645.178 -17645.178 292.85452 292.85452 44178.96 44178.96 500.3607 500.3607 Loop time of 186.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.813 hours/ns, 5.361 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.11 | 186.11 | 186.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038876 | 0.038876 | 0.038876 | 0.0 | 0.02 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.33582 | 0.33582 | 0.33582 | 0.0 | 0.18 Other | | 0.04071 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361736.0 ave 361736 max 361736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361736 Ave neighs/atom = 90.434000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.410351500886, Press = 4.8972618938368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17493.798 -17493.798 -17645.178 -17645.178 292.85452 292.85452 44178.96 44178.96 500.3607 500.3607 19000 -17494.165 -17494.165 -17646.532 -17646.532 294.76406 294.76406 44135.862 44135.862 3300.9223 3300.9223 Loop time of 179.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.993 hours/ns, 5.556 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.62 | 179.62 | 179.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061576 | 0.061576 | 0.061576 | 0.0 | 0.03 Output | 5.62e-05 | 5.62e-05 | 5.62e-05 | 0.0 | 0.00 Modify | 0.2724 | 0.2724 | 0.2724 | 0.0 | 0.15 Other | | 0.02239 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362638.0 ave 362638 max 362638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362638 Ave neighs/atom = 90.659500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.266007773174, Press = 3.51384898122459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17494.165 -17494.165 -17646.532 -17646.532 294.76406 294.76406 44135.862 44135.862 3300.9223 3300.9223 20000 -17492.811 -17492.811 -17642.875 -17642.875 290.30932 290.30932 44162.389 44162.389 2136.0256 2136.0256 Loop time of 185.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.559 hours/ns, 5.388 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.19 | 185.19 | 185.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.07 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.26114 | 0.26114 | 0.26114 | 0.0 | 0.14 Other | | 0.01875 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363646.0 ave 363646 max 363646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363646 Ave neighs/atom = 90.911500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.204570033023, Press = -2.07724582714293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17492.811 -17492.811 -17642.875 -17642.875 290.30932 290.30932 44162.389 44162.389 2136.0256 2136.0256 21000 -17494.923 -17494.923 -17645.895 -17645.895 292.06444 292.06444 44203.633 44203.633 -1271.1691 -1271.1691 Loop time of 178.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.610 hours/ns, 5.599 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.12 | 178.12 | 178.12 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.07 Output | 6.32e-05 | 6.32e-05 | 6.32e-05 | 0.0 | 0.00 Modify | 0.30613 | 0.30613 | 0.30613 | 0.0 | 0.17 Other | | 0.04627 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363458.0 ave 363458 max 363458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363458 Ave neighs/atom = 90.864500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.215706480287, Press = 1.25760093693179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17494.923 -17494.923 -17645.895 -17645.895 292.06444 292.06444 44203.633 44203.633 -1271.1691 -1271.1691 22000 -17492.342 -17492.342 -17646.012 -17646.012 297.28569 297.28569 44176.283 44176.283 684.71366 684.71366 Loop time of 155.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.555 ns/day, 43.241 hours/ns, 6.424 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.33 | 155.33 | 155.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058394 | 0.058394 | 0.058394 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.26311 | 0.26311 | 0.26311 | 0.0 | 0.17 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362372.0 ave 362372 max 362372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362372 Ave neighs/atom = 90.593000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.259800805671, Press = 5.01159411802296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17492.342 -17492.342 -17646.012 -17646.012 297.28569 297.28569 44176.283 44176.283 684.71366 684.71366 23000 -17493.497 -17493.497 -17646.795 -17646.795 296.56598 296.56598 44183.02 44183.02 130.57548 130.57548 Loop time of 153.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.563 ns/day, 42.591 hours/ns, 6.522 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.99 | 152.99 | 152.99 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.2679 | 0.2679 | 0.2679 | 0.0 | 0.17 Other | | 0.03568 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362822.0 ave 362822 max 362822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362822 Ave neighs/atom = 90.705500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.328105383756, Press = 2.38945831560491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17493.497 -17493.497 -17646.795 -17646.795 296.56598 296.56598 44183.02 44183.02 130.57548 130.57548 24000 -17492.793 -17492.793 -17644.126 -17644.126 292.76427 292.76427 44220.517 44220.517 -1998.5712 -1998.5712 Loop time of 147.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.968 hours/ns, 6.780 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.22 | 147.22 | 147.22 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039261 | 0.039261 | 0.039261 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20815 | 0.20815 | 0.20815 | 0.0 | 0.14 Other | | 0.01937 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362296.0 ave 362296 max 362296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362296 Ave neighs/atom = 90.574000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.335442583384, Press = 3.2589301693355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17492.793 -17492.793 -17644.126 -17644.126 292.76427 292.76427 44220.517 44220.517 -1998.5712 -1998.5712 25000 -17494.979 -17494.979 -17645.452 -17645.452 291.09943 291.09943 44154.24 44154.24 2119.1339 2119.1339 Loop time of 133.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.203 hours/ns, 7.466 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.57 | 133.57 | 133.57 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.09 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.22004 | 0.22004 | 0.22004 | 0.0 | 0.16 Other | | 0.01849 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361984.0 ave 361984 max 361984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361984 Ave neighs/atom = 90.496000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.351875338379, Press = 8.30244753769358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17494.979 -17494.979 -17645.452 -17645.452 291.09943 291.09943 44154.24 44154.24 2119.1339 2119.1339 26000 -17486.135 -17486.135 -17640.23 -17640.23 298.10617 298.10617 44151.678 44151.678 3475.0645 3475.0645 Loop time of 125.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.815 hours/ns, 7.979 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.05 | 125.05 | 125.05 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078054 | 0.078054 | 0.078054 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18332 | 0.18332 | 0.18332 | 0.0 | 0.15 Other | | 0.01849 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362882.0 ave 362882 max 362882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362882 Ave neighs/atom = 90.720500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.437194093629, Press = 3.37669717754734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17486.135 -17486.135 -17640.23 -17640.23 298.10617 298.10617 44151.678 44151.678 3475.0645 3475.0645 27000 -17496.339 -17496.339 -17646.32 -17646.32 290.14907 290.14907 44178.15 44178.15 290.80384 290.80384 Loop time of 128.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.568 hours/ns, 7.810 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.67 | 127.67 | 127.67 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037978 | 0.037978 | 0.037978 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.30197 | 0.30197 | 0.30197 | 0.0 | 0.24 Other | | 0.03843 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364090.0 ave 364090 max 364090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364090 Ave neighs/atom = 91.022500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.454755866112, Press = 2.31566363672446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17496.339 -17496.339 -17646.32 -17646.32 290.14907 290.14907 44178.15 44178.15 290.80384 290.80384 28000 -17491.804 -17491.804 -17644.733 -17644.733 295.85215 295.85215 44185.475 44185.475 365.97772 365.97772 Loop time of 127.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.549 hours/ns, 7.814 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.7 | 127.7 | 127.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078475 | 0.078475 | 0.078475 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18285 | 0.18285 | 0.18285 | 0.0 | 0.14 Other | | 0.01858 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362798.0 ave 362798 max 362798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362798 Ave neighs/atom = 90.699500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.473786540952, Press = 4.93260329881001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17491.804 -17491.804 -17644.733 -17644.733 295.85215 295.85215 44185.475 44185.475 365.97772 365.97772 29000 -17494.674 -17494.674 -17646.474 -17646.474 293.66597 293.66597 44150.068 44150.068 2207.5659 2207.5659 Loop time of 123.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.281 hours/ns, 8.103 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.06 | 123.06 | 123.06 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077929 | 0.077929 | 0.077929 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.23369 | 0.23369 | 0.23369 | 0.0 | 0.19 Other | | 0.03854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363026.0 ave 363026 max 363026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363026 Ave neighs/atom = 90.756500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.526606666274, Press = 5.13192100970321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17494.674 -17494.674 -17646.474 -17646.474 293.66597 293.66597 44150.068 44150.068 2207.5659 2207.5659 30000 -17489.554 -17489.554 -17642.874 -17642.874 296.60803 296.60803 44167.278 44167.278 2131.1312 2131.1312 Loop time of 121.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.773 hours/ns, 8.225 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.3 | 121.3 | 121.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058456 | 0.058456 | 0.058456 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.20325 | 0.20325 | 0.20325 | 0.0 | 0.17 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363486.0 ave 363486 max 363486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363486 Ave neighs/atom = 90.871500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.536066882964, Press = 2.94960652642284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17489.554 -17489.554 -17642.874 -17642.874 296.60803 296.60803 44167.278 44167.278 2131.1312 2131.1312 31000 -17496.487 -17496.487 -17647.598 -17647.598 292.33471 292.33471 44173.392 44173.392 494.01961 494.01961 Loop time of 106.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.562 hours/ns, 9.397 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.16 | 106.16 | 106.16 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.2092 | 0.2092 | 0.2092 | 0.0 | 0.20 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363186.0 ave 363186 max 363186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363186 Ave neighs/atom = 90.796500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.566642313602, Press = -1.03197799795602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17496.487 -17496.487 -17647.598 -17647.598 292.33471 292.33471 44173.392 44173.392 494.01961 494.01961 32000 -17491.567 -17491.567 -17644.822 -17644.822 296.4829 296.4829 44204.315 44204.315 -913.92172 -913.92172 Loop time of 152.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.252 hours/ns, 6.574 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.73 | 151.73 | 151.73 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058102 | 0.058102 | 0.058102 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.29426 | 0.29426 | 0.29426 | 0.0 | 0.19 Other | | 0.01874 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362206.0 ave 362206 max 362206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362206 Ave neighs/atom = 90.551500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.555252480144, Press = 0.702293527151126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17491.567 -17491.567 -17644.822 -17644.822 296.4829 296.4829 44204.315 44204.315 -913.92172 -913.92172 33000 -17498.016 -17498.016 -17649.29 -17649.29 292.64934 292.64934 44171.72 44171.72 353.50059 353.50059 Loop time of 147.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.954 hours/ns, 6.783 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.08 | 147.08 | 147.08 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037994 | 0.037994 | 0.037994 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.27224 | 0.27224 | 0.27224 | 0.0 | 0.18 Other | | 0.039 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361876.0 ave 361876 max 361876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361876 Ave neighs/atom = 90.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.535028273617, Press = 2.32562600067067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17498.016 -17498.016 -17649.29 -17649.29 292.64934 292.64934 44171.72 44171.72 353.50059 353.50059 34000 -17492.608 -17492.608 -17644.036 -17644.036 292.94784 292.94784 44216.586 44216.586 -1662.0038 -1662.0038 Loop time of 144.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.042 hours/ns, 6.937 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.84 | 143.84 | 143.84 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058348 | 0.058348 | 0.058348 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.2232 | 0.2232 | 0.2232 | 0.0 | 0.15 Other | | 0.03262 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362480.0 ave 362480 max 362480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362480 Ave neighs/atom = 90.620000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.487426238862, Press = 2.24318138373848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17492.608 -17492.608 -17644.036 -17644.036 292.94784 292.94784 44216.586 44216.586 -1662.0038 -1662.0038 35000 -17498.041 -17498.041 -17647.261 -17647.261 288.6772 288.6772 44191.614 44191.614 -663.23459 -663.23459 Loop time of 143.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.930 hours/ns, 6.957 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.45 | 143.45 | 143.45 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078694 | 0.078694 | 0.078694 | 0.0 | 0.05 Output | 5.1e-05 | 5.1e-05 | 5.1e-05 | 0.0 | 0.00 Modify | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.14 Other | | 0.0205 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362354.0 ave 362354 max 362354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362354 Ave neighs/atom = 90.588500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.458337023191, Press = 3.09076951671618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17498.041 -17498.041 -17647.261 -17647.261 288.6772 288.6772 44191.614 44191.614 -663.23459 -663.23459 36000 -17492.58 -17492.58 -17643.62 -17643.62 292.19844 292.19844 44174.458 44174.458 1201.3855 1201.3855 Loop time of 137.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.263 hours/ns, 7.260 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.42 | 137.42 | 137.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038134 | 0.038134 | 0.038134 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26752 | 0.26752 | 0.26752 | 0.0 | 0.19 Other | | 0.01869 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361930.0 ave 361930 max 361930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361930 Ave neighs/atom = 90.482500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.380785997856, Press = 1.93985092515545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17492.58 -17492.58 -17643.62 -17643.62 292.19844 292.19844 44174.458 44174.458 1201.3855 1201.3855 37000 -17495.631 -17495.631 -17646.084 -17646.084 291.0613 291.0613 44158.021 44158.021 1862.1349 1862.1349 Loop time of 147.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.047 hours/ns, 6.767 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.37 | 147.37 | 147.37 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058425 | 0.058425 | 0.058425 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26371 | 0.26371 | 0.26371 | 0.0 | 0.18 Other | | 0.07877 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362772.0 ave 362772 max 362772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362772 Ave neighs/atom = 90.693000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.358067449753, Press = 1.17180603801806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17495.631 -17495.631 -17646.084 -17646.084 291.0613 291.0613 44158.021 44158.021 1862.1349 1862.1349 38000 -17492.051 -17492.051 -17642.884 -17642.884 291.79632 291.79632 44152.939 44152.939 2735.9225 2735.9225 Loop time of 144.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 40.014 hours/ns, 6.942 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.68 | 143.68 | 143.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078088 | 0.078088 | 0.078088 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.25015 | 0.25015 | 0.25015 | 0.0 | 0.17 Other | | 0.0387 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363016.0 ave 363016 max 363016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363016 Ave neighs/atom = 90.754000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.303020836226, Press = 0.743098533808014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17492.051 -17492.051 -17642.884 -17642.884 291.79632 291.79632 44152.939 44152.939 2735.9225 2735.9225 39000 -17494.031 -17494.031 -17644.744 -17644.744 291.56408 291.56408 44204.97 44204.97 -1146.5785 -1146.5785 Loop time of 138.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.462 hours/ns, 7.222 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.22 | 138.22 | 138.22 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038339 | 0.038339 | 0.038339 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18453 | 0.18453 | 0.18453 | 0.0 | 0.13 Other | | 0.01862 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363700.0 ave 363700 max 363700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363700 Ave neighs/atom = 90.925000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44187.634960097 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0