# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.1438429802656245*${_u_distance} variable latticeconst_converted equal 6.1438429802656245*1 lattice fcc ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0190389 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 231910.452548941 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 231910.452548941*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 231910.452548941 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -504.02728 -504.02728 -665.89806 -665.89806 313.15 313.15 231910.45 231910.45 745.53389 745.53389 1000 -316.48742 -316.48742 -468.29265 -468.29265 293.67753 293.67753 293358.31 293358.31 684.09903 684.09903 Loop time of 56.5969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.721 hours/ns, 17.669 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 | 55.421 | 55.421 | 55.421 | 0.0 | 97.92 Neigh | 0.76908 | 0.76908 | 0.76908 | 0.0 | 1.36 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.20 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.25518 | 0.25518 | 0.25518 | 0.0 | 0.45 Other | | 0.03987 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10876 ave 10876 max 10876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32412e+06 ave 1.32412e+06 max 1.32412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324124 Ave neighs/atom = 331.031 Neighbor list builds = 11 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -316.48742 -316.48742 -468.29265 -468.29265 293.67753 293.67753 293358.31 293358.31 684.09903 684.09903 2000 -209.57753 -209.57753 -369.15451 -369.15451 308.71248 308.71248 358797.25 358797.25 330.86581 330.86581 Loop time of 42.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.911 hours/ns, 23.322 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.885 | 41.885 | 41.885 | 0.0 | 97.68 Neigh | 0.56115 | 0.56115 | 0.56115 | 0.0 | 1.31 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25402 | 0.25402 | 0.25402 | 0.0 | 0.59 Other | | 0.0523 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9866 ave 9866 max 9866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.08593e+06 ave 1.08593e+06 max 1.08593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1085934 Ave neighs/atom = 271.483 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -209.57753 -209.57753 -369.15451 -369.15451 308.71248 308.71248 358797.25 358797.25 330.86581 330.86581 3000 -166.04969 -166.04969 -326.47487 -326.47487 310.35339 310.35339 406516.39 406516.39 143.02687 143.02687 Loop time of 37.9884 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.552 hours/ns, 26.324 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.106 | 37.106 | 37.106 | 0.0 | 97.68 Neigh | 0.47604 | 0.47604 | 0.47604 | 0.0 | 1.25 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 0.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.27042 | 0.27042 | 0.27042 | 0.0 | 0.71 Other | | 0.02593 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952262 ave 952262 max 952262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952262 Ave neighs/atom = 238.065 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -166.04969 -166.04969 -326.47487 -326.47487 310.35339 310.35339 406516.39 406516.39 143.02687 143.02687 4000 -134.62749 -134.62749 -295.39694 -295.39694 311.0194 311.0194 448373.94 448373.94 85.456765 85.456765 Loop time of 33.4797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.581 ns/day, 9.300 hours/ns, 29.869 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.618 | 32.618 | 32.618 | 0.0 | 97.43 Neigh | 0.43361 | 0.43361 | 0.43361 | 0.0 | 1.30 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 0.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25617 | 0.25617 | 0.25617 | 0.0 | 0.77 Other | | 0.04343 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8786 ave 8786 max 8786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 855964 ave 855964 max 855964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855964 Ave neighs/atom = 213.991 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -134.62749 -134.62749 -295.39694 -295.39694 311.0194 311.0194 448373.94 448373.94 85.456765 85.456765 5000 -111.54815 -111.54815 -275.49809 -275.49809 317.17227 317.17227 483920.82 483920.82 53.81039 53.81039 Loop time of 31.4207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.826 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.668 | 30.668 | 30.668 | 0.0 | 97.60 Neigh | 0.33054 | 0.33054 | 0.33054 | 0.0 | 1.05 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.35 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.28587 | 0.28587 | 0.28587 | 0.0 | 0.91 Other | | 0.02562 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8565 ave 8565 max 8565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795546 ave 795546 max 795546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795546 Ave neighs/atom = 198.887 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.533628018935, Press = 52.7691526046649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -111.54815 -111.54815 -275.49809 -275.49809 317.17227 317.17227 483920.82 483920.82 53.81039 53.81039 6000 -95.726126 -95.726126 -257.47629 -257.47629 312.91666 312.91666 517559.07 517559.07 48.981994 48.981994 Loop time of 29.4699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.932 ns/day, 8.186 hours/ns, 33.933 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.599 | 28.599 | 28.599 | 0.0 | 97.04 Neigh | 0.34771 | 0.34771 | 0.34771 | 0.0 | 1.18 Comm | 0.12805 | 0.12805 | 0.12805 | 0.0 | 0.43 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34215 | 0.34215 | 0.34215 | 0.0 | 1.16 Other | | 0.05324 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8375 ave 8375 max 8375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 747876 ave 747876 max 747876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747876 Ave neighs/atom = 186.969 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.57016640568, Press = 55.2065500615473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -95.726126 -95.726126 -257.47629 -257.47629 312.91666 312.91666 517559.07 517559.07 48.981994 48.981994 7000 -81.484592 -81.484592 -239.89722 -239.89722 306.45998 306.45998 558183.94 558183.94 30.609166 30.609166 Loop time of 32.8776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.628 ns/day, 9.133 hours/ns, 30.416 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.132 | 32.132 | 32.132 | 0.0 | 97.73 Neigh | 0.31409 | 0.31409 | 0.31409 | 0.0 | 0.96 Comm | 0.090716 | 0.090716 | 0.090716 | 0.0 | 0.28 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.31555 | 0.31555 | 0.31555 | 0.0 | 0.96 Other | | 0.0252 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692804 ave 692804 max 692804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692804 Ave neighs/atom = 173.201 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.196516523462, Press = 57.4664708669986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -81.484592 -81.484592 -239.89722 -239.89722 306.45998 306.45998 558183.94 558183.94 30.609166 30.609166 8000 -62.75752 -62.75752 -226.26456 -226.26456 316.31546 316.31546 597569.97 597569.97 52.339239 52.339239 Loop time of 22.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 3.876 ns/day, 6.192 hours/ns, 44.858 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 97.04 Neigh | 0.26904 | 0.26904 | 0.26904 | 0.0 | 1.21 Comm | 0.091123 | 0.091123 | 0.091123 | 0.0 | 0.41 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.27412 | 0.27412 | 0.27412 | 0.0 | 1.23 Other | | 0.02461 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7893 ave 7893 max 7893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 647796 ave 647796 max 647796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647796 Ave neighs/atom = 161.949 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.182151859016, Press = 55.0113985194649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -62.75752 -62.75752 -226.26456 -226.26456 316.31546 316.31546 597569.97 597569.97 52.339239 52.339239 9000 -50.825662 -50.825662 -209.74102 -209.74102 307.43253 307.43253 643895.21 643895.21 81.368825 81.368825 Loop time of 22.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.849 ns/day, 6.235 hours/ns, 44.551 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.734 | 21.734 | 21.734 | 0.0 | 96.83 Neigh | 0.29378 | 0.29378 | 0.29378 | 0.0 | 1.31 Comm | 0.068196 | 0.068196 | 0.068196 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3248 | 0.3248 | 0.3248 | 0.0 | 1.45 Other | | 0.02508 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604032 ave 604032 max 604032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604032 Ave neighs/atom = 151.008 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.955107263546, Press = 54.6160809607778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -50.825662 -50.825662 -209.74102 -209.74102 307.43253 307.43253 643895.21 643895.21 81.368825 81.368825 10000 -33.03732 -33.03732 -196.60758 -196.60758 316.43776 316.43776 701086.43 701086.43 55.711012 55.711012 Loop time of 30.0266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.304 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.976 | 28.976 | 28.976 | 0.0 | 96.50 Neigh | 0.4586 | 0.4586 | 0.4586 | 0.0 | 1.53 Comm | 0.1259 | 0.1259 | 0.1259 | 0.0 | 0.42 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.40071 | 0.40071 | 0.40071 | 0.0 | 1.33 Other | | 0.06525 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553672 ave 553672 max 553672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553672 Ave neighs/atom = 138.418 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.978643795699, Press = 55.4653680605052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -33.03732 -33.03732 -196.60758 -196.60758 316.43776 316.43776 701086.43 701086.43 55.711012 55.711012 11000 -21.668323 -21.668323 -183.09357 -183.09357 312.28809 312.28809 762652.84 762652.84 57.015164 57.015164 Loop time of 26.7601 on 1 procs for 1000 steps with 4000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.369 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.867 | 25.867 | 25.867 | 0.0 | 96.66 Neigh | 0.27273 | 0.27273 | 0.27273 | 0.0 | 1.02 Comm | 0.099859 | 0.099859 | 0.099859 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.47739 | 0.47739 | 0.47739 | 0.0 | 1.78 Other | | 0.04295 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514222 ave 514222 max 514222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514222 Ave neighs/atom = 128.555 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876702879427, Press = 55.2370378052013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -21.668323 -21.668323 -183.09357 -183.09357 312.28809 312.28809 762652.84 762652.84 57.015164 57.015164 12000 -7.1213114 -7.1213114 -168.77071 -168.77071 312.72173 312.72173 834012.51 834012.51 68.69224 68.69224 Loop time of 16.2853 on 1 procs for 1000 steps with 4000 atoms Performance: 5.305 ns/day, 4.524 hours/ns, 61.405 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.657 | 15.657 | 15.657 | 0.0 | 96.14 Neigh | 0.2227 | 0.2227 | 0.2227 | 0.0 | 1.37 Comm | 0.072433 | 0.072433 | 0.072433 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30989 | 0.30989 | 0.30989 | 0.0 | 1.90 Other | | 0.02296 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469560 ave 469560 max 469560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469560 Ave neighs/atom = 117.39 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910670248077, Press = 55.3239219706677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7.1213114 -7.1213114 -168.77071 -168.77071 312.72173 312.72173 834012.51 834012.51 68.69224 68.69224 13000 7.3692376 7.3692376 -153.97085 -153.97085 312.12335 312.12335 917817.49 917817.49 60.13899 60.13899 Loop time of 16.8002 on 1 procs for 1000 steps with 4000 atoms Performance: 5.143 ns/day, 4.667 hours/ns, 59.523 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.194 | 16.194 | 16.194 | 0.0 | 96.39 Neigh | 0.21307 | 0.21307 | 0.21307 | 0.0 | 1.27 Comm | 0.082425 | 0.082425 | 0.082425 | 0.0 | 0.49 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.28682 | 0.28682 | 0.28682 | 0.0 | 1.71 Other | | 0.02354 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6612 ave 6612 max 6612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429872 ave 429872 max 429872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429872 Ave neighs/atom = 107.468 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.785601823812, Press = 55.4512308818438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 7.3692376 7.3692376 -153.97085 -153.97085 312.12335 312.12335 917817.49 917817.49 60.13899 60.13899 14000 22.305027 22.305027 -141.30746 -141.30746 316.51946 316.51946 1012528.8 1012528.8 56.705069 56.705069 Loop time of 16.8001 on 1 procs for 1000 steps with 4000 atoms Performance: 5.143 ns/day, 4.667 hours/ns, 59.523 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.09 | 16.09 | 16.09 | 0.0 | 95.77 Neigh | 0.30567 | 0.30567 | 0.30567 | 0.0 | 1.82 Comm | 0.072602 | 0.072602 | 0.072602 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30803 | 0.30803 | 0.30803 | 0.0 | 1.83 Other | | 0.02356 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345 ave 6345 max 6345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389016 ave 389016 max 389016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389016 Ave neighs/atom = 97.254 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.823778764618, Press = 55.2762842161075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 22.305027 22.305027 -141.30746 -141.30746 316.51946 316.51946 1012528.8 1012528.8 56.705069 56.705069 15000 32.544835 32.544835 -130.23671 -130.23671 314.91193 314.91193 1122957.4 1122957.4 72.88936 72.88936 Loop time of 14.3112 on 1 procs for 1000 steps with 4000 atoms Performance: 6.037 ns/day, 3.975 hours/ns, 69.875 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.675 | 13.675 | 13.675 | 0.0 | 95.55 Neigh | 0.23383 | 0.23383 | 0.23383 | 0.0 | 1.63 Comm | 0.069216 | 0.069216 | 0.069216 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29729 | 0.29729 | 0.29729 | 0.0 | 2.08 Other | | 0.03624 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026 ave 6026 max 6026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352696 ave 352696 max 352696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352696 Ave neighs/atom = 88.174 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.650439051367, Press = 55.1566207340647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 32.544835 32.544835 -130.23671 -130.23671 314.91193 314.91193 1122957.4 1122957.4 72.88936 72.88936 16000 43.431219 43.431219 -119.23415 -119.23415 314.68719 314.68719 1259878.1 1259878.1 57.107357 57.107357 Loop time of 19.3471 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.687 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.456 | 18.456 | 18.456 | 0.0 | 95.39 Neigh | 0.38494 | 0.38494 | 0.38494 | 0.0 | 1.99 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36629 | 0.36629 | 0.36629 | 0.0 | 1.89 Other | | 0.02249 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719 ave 5719 max 5719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316646 ave 316646 max 316646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316646 Ave neighs/atom = 79.1615 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.716105677748, Press = 55.3842843647195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.452 | 9.452 | 9.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 43.431219 43.431219 -119.23415 -119.23415 314.68719 314.68719 1259878.1 1259878.1 57.107357 57.107357 17000 52.927151 52.927151 -107.51605 -107.51605 310.38826 310.38826 1424912.9 1424912.9 52.112749 52.112749 Loop time of 11.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 7.410 ns/day, 3.239 hours/ns, 85.765 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 94.74 Neigh | 0.25079 | 0.25079 | 0.25079 | 0.0 | 2.15 Comm | 0.050178 | 0.050178 | 0.050178 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29054 | 0.29054 | 0.29054 | 0.0 | 2.49 Other | | 0.02179 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280736 ave 280736 max 280736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280736 Ave neighs/atom = 70.184 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752233517699, Press = 55.588143221551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.452 | 9.452 | 9.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 52.927151 52.927151 -107.51605 -107.51605 310.38826 310.38826 1424912.9 1424912.9 52.112749 52.112749 18000 66.609324 66.609324 -96.381069 -96.381069 315.31597 315.31597 1624347.4 1624347.4 57.645667 57.645667 Loop time of 10.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 8.019 ns/day, 2.993 hours/ns, 92.812 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.175 | 10.175 | 10.175 | 0.0 | 94.43 Neigh | 0.25398 | 0.25398 | 0.25398 | 0.0 | 2.36 Comm | 0.047897 | 0.047897 | 0.047897 | 0.0 | 0.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27124 | 0.27124 | 0.27124 | 0.0 | 2.52 Other | | 0.02666 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5126 ave 5126 max 5126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250534 ave 250534 max 250534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250534 Ave neighs/atom = 62.6335 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.809242512945, Press = 55.7310570388716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.456 | 9.456 | 9.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 66.609324 66.609324 -96.381069 -96.381069 315.31597 315.31597 1624347.4 1624347.4 57.645667 57.645667 19000 74.845352 74.845352 -85.975898 -85.975898 311.11961 311.11961 1857060 1857060 57.146667 57.146667 Loop time of 11.4304 on 1 procs for 1000 steps with 4000 atoms Performance: 7.559 ns/day, 3.175 hours/ns, 87.486 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 93.32 Neigh | 0.34303 | 0.34303 | 0.34303 | 0.0 | 3.00 Comm | 0.045153 | 0.045153 | 0.045153 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32846 | 0.32846 | 0.32846 | 0.0 | 2.87 Other | | 0.04741 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219708 ave 219708 max 219708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219708 Ave neighs/atom = 54.927 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773748065796, Press = 55.5430331054065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.456 | 9.456 | 9.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 74.845352 74.845352 -85.975898 -85.975898 311.11961 311.11961 1857060 1857060 57.146667 57.146667 20000 82.838194 82.838194 -78.368445 -78.368445 311.86517 311.86517 2144196.3 2144196.3 47.937388 47.937388 Loop time of 11.529 on 1 procs for 1000 steps with 4000 atoms Performance: 7.494 ns/day, 3.203 hours/ns, 86.738 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 94.26 Neigh | 0.28952 | 0.28952 | 0.28952 | 0.0 | 2.51 Comm | 0.043474 | 0.043474 | 0.043474 | 0.0 | 0.38 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30713 | 0.30713 | 0.30713 | 0.0 | 2.66 Other | | 0.02131 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4576 ave 4576 max 4576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192834 ave 192834 max 192834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192834 Ave neighs/atom = 48.2085 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.791013512095, Press = 55.3200053286289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.46 | 9.46 | 9.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 82.838194 82.838194 -78.368445 -78.368445 311.86517 311.86517 2144196.3 2144196.3 47.937388 47.937388 21000 92.359926 92.359926 -70.287182 -70.287182 314.65186 314.65186 2487966.8 2487966.8 44.392582 44.392582 Loop time of 12.298 on 1 procs for 1000 steps with 4000 atoms Performance: 7.026 ns/day, 3.416 hours/ns, 81.314 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.239 | 11.239 | 11.239 | 0.0 | 91.39 Neigh | 0.33412 | 0.33412 | 0.33412 | 0.0 | 2.72 Comm | 0.17884 | 0.17884 | 0.17884 | 0.0 | 1.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50072 | 0.50072 | 0.50072 | 0.0 | 4.07 Other | | 0.04516 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167248 ave 167248 max 167248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167248 Ave neighs/atom = 41.812 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.778686846368, Press = 54.9110773630656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.465 | 9.465 | 9.465 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 92.359926 92.359926 -70.287182 -70.287182 314.65186 314.65186 2487966.8 2487966.8 44.392582 44.392582 22000 99.836044 99.836044 -61.620194 -61.620194 312.34804 312.34804 2895715.2 2895715.2 40.248402 40.248402 Loop time of 6.71382 on 1 procs for 1000 steps with 4000 atoms Performance: 12.869 ns/day, 1.865 hours/ns, 148.946 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.141 | 6.141 | 6.141 | 0.0 | 91.47 Neigh | 0.19684 | 0.19684 | 0.19684 | 0.0 | 2.93 Comm | 0.039152 | 0.039152 | 0.039152 | 0.0 | 0.58 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31599 | 0.31599 | 0.31599 | 0.0 | 4.71 Other | | 0.02076 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144926 ave 144926 max 144926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144926 Ave neighs/atom = 36.2315 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.795574372324, Press = 54.2787066249758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.465 | 9.465 | 9.465 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 99.836044 99.836044 -61.620194 -61.620194 312.34804 312.34804 2895715.2 2895715.2 40.248402 40.248402 23000 106.34801 106.34801 -53.608332 -53.608332 309.4464 309.4464 3368876.2 3368876.2 36.722214 36.722214 Loop time of 5.10271 on 1 procs for 1000 steps with 4000 atoms Performance: 16.932 ns/day, 1.417 hours/ns, 195.974 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6315 | 4.6315 | 4.6315 | 0.0 | 90.76 Neigh | 0.18653 | 0.18653 | 0.18653 | 0.0 | 3.66 Comm | 0.036445 | 0.036445 | 0.036445 | 0.0 | 0.71 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22862 | 0.22862 | 0.22862 | 0.0 | 4.48 Other | | 0.01962 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3707 ave 3707 max 3707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125232 ave 125232 max 125232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125232 Ave neighs/atom = 31.308 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.82151644977, Press = 53.3967482133081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.47 | 9.47 | 9.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 106.34801 106.34801 -53.608332 -53.608332 309.4464 309.4464 3368876.2 3368876.2 36.722214 36.722214 24000 114.62934 114.62934 -46.726872 -46.726872 312.15454 312.15454 3938103.3 3938103.3 33.128089 33.128089 Loop time of 5.11791 on 1 procs for 1000 steps with 4000 atoms Performance: 16.882 ns/day, 1.422 hours/ns, 195.392 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5813 | 4.5813 | 4.5813 | 0.0 | 89.51 Neigh | 0.17034 | 0.17034 | 0.17034 | 0.0 | 3.33 Comm | 0.035992 | 0.035992 | 0.035992 | 0.0 | 0.70 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30968 | 0.30968 | 0.30968 | 0.0 | 6.05 Other | | 0.02056 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3525 ave 3525 max 3525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108612 ave 108612 max 108612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108612 Ave neighs/atom = 27.153 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781324441707, Press = 52.435540813271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.476 | 9.476 | 9.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 114.62934 114.62934 -46.726872 -46.726872 312.15454 312.15454 3938103.3 3938103.3 33.128089 33.128089 25000 120.84329 120.84329 -41.711006 -41.711006 314.47231 314.47231 4611655.4 4611655.4 27.542819 27.542819 Loop time of 5.04261 on 1 procs for 1000 steps with 4000 atoms Performance: 17.134 ns/day, 1.401 hours/ns, 198.310 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4303 | 4.4303 | 4.4303 | 0.0 | 87.86 Neigh | 0.23193 | 0.23193 | 0.23193 | 0.0 | 4.60 Comm | 0.033966 | 0.033966 | 0.033966 | 0.0 | 0.67 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32632 | 0.32632 | 0.32632 | 0.0 | 6.47 Other | | 0.02007 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93478 ave 93478 max 93478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93478 Ave neighs/atom = 23.3695 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.8431194009, Press = 51.3669538738852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.482 | 9.482 | 9.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 120.84329 120.84329 -41.711006 -41.711006 314.47231 314.47231 4611655.4 4611655.4 27.542819 27.542819 26000 123.80366 123.80366 -36.081452 -36.081452 309.30859 309.30859 5419612.4 5419612.4 24.577264 24.577264 Loop time of 6.33699 on 1 procs for 1000 steps with 4000 atoms Performance: 13.634 ns/day, 1.760 hours/ns, 157.804 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.488 | 5.488 | 5.488 | 0.0 | 86.60 Neigh | 0.32526 | 0.32526 | 0.32526 | 0.0 | 5.13 Comm | 0.082051 | 0.082051 | 0.082051 | 0.0 | 1.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.40476 | 0.40476 | 0.40476 | 0.0 | 6.39 Other | | 0.03689 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79658 ave 79658 max 79658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79658 Ave neighs/atom = 19.9145 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840822616444, Press = 50.2465500364484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.489 | 9.489 | 9.489 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 123.80366 123.80366 -36.081452 -36.081452 309.30859 309.30859 5419612.4 5419612.4 24.577264 24.577264 27000 130.93538 130.93538 -30.59415 -30.59415 312.48983 312.48983 6378741.4 6378741.4 22.737426 22.737426 Loop time of 5.59888 on 1 procs for 1000 steps with 4000 atoms Performance: 15.432 ns/day, 1.555 hours/ns, 178.607 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8465 | 4.8465 | 4.8465 | 0.0 | 86.56 Neigh | 0.24883 | 0.24883 | 0.24883 | 0.0 | 4.44 Comm | 0.0308 | 0.0308 | 0.0308 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42882 | 0.42882 | 0.42882 | 0.0 | 7.66 Other | | 0.04389 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2931 ave 2931 max 2931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 17.0445 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.819849987935, Press = 49.0740096617916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.496 | 9.496 | 9.496 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 130.93538 130.93538 -30.59415 -30.59415 312.48983 312.48983 6378741.4 6378741.4 22.737426 22.737426 28000 136.91794 136.91794 -26.005274 -26.005274 315.186 315.186 7501206.1 7501206.1 20.034493 20.034493 Loop time of 3.19652 on 1 procs for 1000 steps with 4000 atoms Performance: 27.029 ns/day, 0.888 hours/ns, 312.841 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6797 | 2.6797 | 2.6797 | 0.0 | 83.83 Neigh | 0.19729 | 0.19729 | 0.19729 | 0.0 | 6.17 Comm | 0.029677 | 0.029677 | 0.029677 | 0.0 | 0.93 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27043 | 0.27043 | 0.27043 | 0.0 | 8.46 Other | | 0.01933 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2751 ave 2751 max 2751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58166 ave 58166 max 58166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58166 Ave neighs/atom = 14.5415 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.848514588947, Press = 47.8504449557933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.505 | 9.505 | 9.505 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 136.91794 136.91794 -26.005274 -26.005274 315.186 315.186 7501206.1 7501206.1 20.034493 20.034493 29000 140.67626 140.67626 -22.388044 -22.388044 315.45894 315.45894 8859887.8 8859887.8 17.220702 17.220702 Loop time of 2.61146 on 1 procs for 1000 steps with 4000 atoms Performance: 33.085 ns/day, 0.725 hours/ns, 382.927 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1452 | 2.1452 | 2.1452 | 0.0 | 82.15 Neigh | 0.12379 | 0.12379 | 0.12379 | 0.0 | 4.74 Comm | 0.066611 | 0.066611 | 0.066611 | 0.0 | 2.55 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.24616 | 0.24616 | 0.24616 | 0.0 | 9.43 Other | | 0.02962 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2565 ave 2565 max 2565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49650 ave 49650 max 49650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49650 Ave neighs/atom = 12.4125 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.921363378814, Press = 46.6372788205583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.522 | 9.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 140.67626 140.67626 -22.388044 -22.388044 315.45894 315.45894 8859887.8 8859887.8 17.220702 17.220702 30000 141.95523 141.95523 -20.014188 -20.014188 313.34081 313.34081 10451615 10451615 14.715845 14.715845 Loop time of 2.12405 on 1 procs for 1000 steps with 4000 atoms Performance: 40.677 ns/day, 0.590 hours/ns, 470.798 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7429 | 1.7429 | 1.7429 | 0.0 | 82.06 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 5.19 Comm | 0.026597 | 0.026597 | 0.026597 | 0.0 | 1.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22671 | 0.22671 | 0.22671 | 0.0 | 10.67 Other | | 0.01761 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2387 ave 2387 max 2387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42266 ave 42266 max 42266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42266 Ave neighs/atom = 10.5665 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919804895614, Press = 45.4076386000781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.532 | 9.532 | 9.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 141.95523 141.95523 -20.014188 -20.014188 313.34081 313.34081 10451615 10451615 14.715845 14.715845 31000 143.88847 143.88847 -17.19244 -17.19244 311.62193 311.62193 12354930 12354930 12.664944 12.664944 Loop time of 1.83316 on 1 procs for 1000 steps with 4000 atoms Performance: 47.132 ns/day, 0.509 hours/ns, 545.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 80.42 Neigh | 0.099957 | 0.099957 | 0.099957 | 0.0 | 5.45 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 1.36 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.21658 | 0.21658 | 0.21658 | 0.0 | 11.81 Other | | 0.01735 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2290 ave 2290 max 2290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35908 ave 35908 max 35908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35908 Ave neighs/atom = 8.977 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892454743754, Press = 44.1963987201728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.543 | 9.543 | 9.543 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 143.88847 143.88847 -17.19244 -17.19244 311.62193 311.62193 12354930 12354930 12.664944 12.664944 32000 147.18011 147.18011 -14.714294 -14.714294 313.19569 313.19569 14582657 14582657 10.790632 10.790632 Loop time of 1.87162 on 1 procs for 1000 steps with 4000 atoms Performance: 46.163 ns/day, 0.520 hours/ns, 534.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4829 | 1.4829 | 1.4829 | 0.0 | 79.23 Neigh | 0.10836 | 0.10836 | 0.10836 | 0.0 | 5.79 Comm | 0.026512 | 0.026512 | 0.026512 | 0.0 | 1.42 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.23415 | 0.23415 | 0.23415 | 0.0 | 12.51 Other | | 0.01966 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30384 ave 30384 max 30384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30384 Ave neighs/atom = 7.596 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.84178040452, Press = 42.9947582699456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.567 | 9.567 | 9.567 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 147.18011 147.18011 -14.714294 -14.714294 313.19569 313.19569 14582657 14582657 10.790632 10.790632 33000 151.40686 151.40686 -12.37045 -12.37045 316.83831 316.83831 17225851 17225851 9.452807 9.452807 Loop time of 1.92346 on 1 procs for 1000 steps with 4000 atoms Performance: 44.919 ns/day, 0.534 hours/ns, 519.897 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4888 | 1.4888 | 1.4888 | 0.0 | 77.40 Neigh | 0.10826 | 0.10826 | 0.10826 | 0.0 | 5.63 Comm | 0.035918 | 0.035918 | 0.035918 | 0.0 | 1.87 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25969 | 0.25969 | 0.25969 | 0.0 | 13.50 Other | | 0.03075 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2035 ave 2035 max 2035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25878 ave 25878 max 25878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25878 Ave neighs/atom = 6.4695 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.858355359701, Press = 41.8217832938264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.607 | 9.607 | 9.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.40686 151.40686 -12.37045 -12.37045 316.83831 316.83831 17225851 17225851 9.452807 9.452807 34000 153.46192 153.46192 -10.931983 -10.931983 318.03116 318.03116 20342584 20342584 8.0124138 8.0124138 Loop time of 1.61857 on 1 procs for 1000 steps with 4000 atoms Performance: 53.381 ns/day, 0.450 hours/ns, 617.831 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2095 | 1.2095 | 1.2095 | 0.0 | 74.72 Neigh | 0.11125 | 0.11125 | 0.11125 | 0.0 | 6.87 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 1.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25915 | 0.25915 | 0.25915 | 0.0 | 16.01 Other | | 0.01642 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1931 ave 1931 max 1931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21996 ave 21996 max 21996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21996 Ave neighs/atom = 5.499 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855197401268, Press = 40.678530411797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.607 | 9.607 | 9.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 153.46192 153.46192 -10.931983 -10.931983 318.03116 318.03116 20342584 20342584 8.0124138 8.0124138 35000 150.10741 150.10741 -9.9633133 -9.9633133 309.66767 309.66767 24061612 24061612 6.7183913 6.7183913 Loop time of 1.71495 on 1 procs for 1000 steps with 4000 atoms Performance: 50.381 ns/day, 0.476 hours/ns, 583.108 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 73.90 Neigh | 0.1082 | 0.1082 | 0.1082 | 0.0 | 6.31 Comm | 0.041462 | 0.041462 | 0.041462 | 0.0 | 2.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26826 | 0.26826 | 0.26826 | 0.0 | 15.64 Other | | 0.02973 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1791 ave 1791 max 1791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 4.666 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.847971655029, Press = 39.5733262949362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.639 | 9.639 | 9.639 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 150.10741 150.10741 -9.9633133 -9.9633133 309.66767 309.66767 24061612 24061612 6.7183913 6.7183913 36000 153.45988 153.45988 -8.2545949 -8.2545949 312.84762 312.84762 28435757 28435757 5.7584582 5.7584582 Loop time of 1.50723 on 1 procs for 1000 steps with 4000 atoms Performance: 57.324 ns/day, 0.419 hours/ns, 663.471 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1214 | 1.1214 | 1.1214 | 0.0 | 74.40 Neigh | 0.12361 | 0.12361 | 0.12361 | 0.0 | 8.20 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 1.47 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22367 | 0.22367 | 0.22367 | 0.0 | 14.84 Other | | 0.01631 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15938 ave 15938 max 15938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15938 Ave neighs/atom = 3.9845 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825192702232, Press = 38.5028307253301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.674 | 9.674 | 9.674 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 153.45988 153.45988 -8.2545949 -8.2545949 312.84762 312.84762 28435757 28435757 5.7584582 5.7584582 37000 156.21058 156.21058 -7.1724359 -7.1724359 316.07552 316.07552 33580353 33580353 5.0284735 5.0284735 Loop time of 1.65181 on 1 procs for 1000 steps with 4000 atoms Performance: 52.306 ns/day, 0.459 hours/ns, 605.396 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 70.30 Neigh | 0.085699 | 0.085699 | 0.085699 | 0.0 | 5.19 Comm | 0.033627 | 0.033627 | 0.033627 | 0.0 | 2.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35281 | 0.35281 | 0.35281 | 0.0 | 21.36 Other | | 0.01841 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13492 ave 13492 max 13492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13492 Ave neighs/atom = 3.373 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.834633689261, Press = 37.4689830140192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.712 | 9.712 | 9.712 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 156.21058 156.21058 -7.1724359 -7.1724359 316.07552 316.07552 33580353 33580353 5.0284735 5.0284735 38000 153.62037 153.62037 -6.160576 -6.160576 309.10707 309.10707 39697775 39697775 4.156538 4.156538 Loop time of 1.53871 on 1 procs for 1000 steps with 4000 atoms Performance: 56.151 ns/day, 0.427 hours/ns, 649.896 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 68.75 Neigh | 0.15909 | 0.15909 | 0.15909 | 0.0 | 10.34 Comm | 0.032981 | 0.032981 | 0.032981 | 0.0 | 2.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25869 | 0.25869 | 0.25869 | 0.0 | 16.81 Other | | 0.03004 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1499 ave 1499 max 1499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11496 ave 11496 max 11496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11496 Ave neighs/atom = 2.874 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841450560182, Press = 36.4754013809282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.754 | 9.754 | 9.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.62037 153.62037 -6.160576 -6.160576 309.10707 309.10707 39697775 39697775 4.156538 4.156538 39000 156.92741 156.92741 -5.1259437 -5.1259437 313.50319 313.50319 46844707 46844707 3.5513583 3.5513583 Loop time of 1.46008 on 1 procs for 1000 steps with 4000 atoms Performance: 59.175 ns/day, 0.406 hours/ns, 684.896 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93387 | 0.93387 | 0.93387 | 0.0 | 63.96 Neigh | 0.13715 | 0.13715 | 0.13715 | 0.0 | 9.39 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 1.35 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.35187 | 0.35187 | 0.35187 | 0.0 | 24.10 Other | | 0.01735 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1400 ave 1400 max 1400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9696 ave 9696 max 9696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9696 Ave neighs/atom = 2.424 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.809470157485, Press = 35.5186550517873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.801 | 9.801 | 9.801 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 156.92741 156.92741 -5.1259437 -5.1259437 313.50319 313.50319 46844707 46844707 3.5513583 3.5513583 40000 157.21044 157.21044 -4.5733958 -4.5733958 312.9818 312.9818 55302165 55302165 3.0601082 3.0601082 Loop time of 1.288 on 1 procs for 1000 steps with 4000 atoms Performance: 67.081 ns/day, 0.358 hours/ns, 776.398 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91149 | 0.91149 | 0.91149 | 0.0 | 70.77 Neigh | 0.086035 | 0.086035 | 0.086035 | 0.0 | 6.68 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 1.53 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.25356 | 0.25356 | 0.25356 | 0.0 | 19.69 Other | | 0.01717 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1315 ave 1315 max 1315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8180 Ave neighs/atom = 2.045 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.811388166555, Press = 34.6003697337282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.851 | 9.851 | 9.851 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 157.21044 157.21044 -4.5733958 -4.5733958 312.9818 312.9818 55302165 55302165 3.0601082 3.0601082 41000 160.70093 160.70093 -3.7685776 -3.7685776 318.17741 318.17741 65274469 65274469 2.6359608 2.6359608 Loop time of 1.44039 on 1 procs for 1000 steps with 4000 atoms Performance: 59.984 ns/day, 0.400 hours/ns, 694.257 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97 | 0.97 | 0.97 | 0.0 | 67.34 Neigh | 0.096967 | 0.096967 | 0.096967 | 0.0 | 6.73 Comm | 0.028523 | 0.028523 | 0.028523 | 0.0 | 1.98 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32801 | 0.32801 | 0.32801 | 0.0 | 22.77 Other | | 0.01686 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6992 Ave neighs/atom = 1.748 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.828448310624, Press = 33.7196094206992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.906 | 9.906 | 9.906 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 160.70093 160.70093 -3.7685776 -3.7685776 318.17741 318.17741 65274469 65274469 2.6359608 2.6359608 42000 160.68662 160.68662 -3.2143309 -3.2143309 317.07751 317.07751 77023468 77023468 2.2309081 2.2309081 Loop time of 1.14036 on 1 procs for 1000 steps with 4000 atoms Performance: 75.766 ns/day, 0.317 hours/ns, 876.916 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70421 | 0.70421 | 0.70421 | 0.0 | 61.75 Neigh | 0.1368 | 0.1368 | 0.1368 | 0.0 | 12.00 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 1.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26811 | 0.26811 | 0.26811 | 0.0 | 23.51 Other | | 0.01492 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1165 ave 1165 max 1165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6008 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6008 Ave neighs/atom = 1.502 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.794559121518, Press = 32.8748925634716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.997 | 9.997 | 9.997 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 160.68662 160.68662 -3.2143309 -3.2143309 317.07751 317.07751 77023468 77023468 2.2309081 2.2309081 43000 158.85366 158.85366 -2.6718612 -2.6718612 312.48207 312.48207 90831262 90831262 1.8583406 1.8583406 Loop time of 1.1101 on 1 procs for 1000 steps with 4000 atoms Performance: 77.831 ns/day, 0.308 hours/ns, 900.820 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66031 | 0.66031 | 0.66031 | 0.0 | 59.48 Neigh | 0.12327 | 0.12327 | 0.12327 | 0.0 | 11.10 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 1.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29757 | 0.29757 | 0.29757 | 0.0 | 26.81 Other | | 0.01395 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1090 ave 1090 max 1090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5108 ave 5108 max 5108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5108 Ave neighs/atom = 1.277 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.783854945485, Press = 32.065056885706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.1 | 10.1 | 10.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 158.85366 158.85366 -2.6718612 -2.6718612 312.48207 312.48207 90831262 90831262 1.8583406 1.8583406 44000 155.56982 155.56982 -2.3975338 -2.3975338 305.59856 305.59856 1.0710973e+08 1.0710973e+08 1.5636593 1.5636593 Loop time of 1.10357 on 1 procs for 1000 steps with 4000 atoms Performance: 78.291 ns/day, 0.307 hours/ns, 906.148 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65044 | 0.65044 | 0.65044 | 0.0 | 58.94 Neigh | 0.11183 | 0.11183 | 0.11183 | 0.0 | 10.13 Comm | 0.042244 | 0.042244 | 0.042244 | 0.0 | 3.83 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2691 | 0.2691 | 0.2691 | 0.0 | 24.38 Other | | 0.02992 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4382 Ave neighs/atom = 1.0955 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770167148749, Press = 31.2890147789966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 155.56982 155.56982 -2.3975338 -2.3975338 305.59856 305.59856 1.0710973e+08 1.0710973e+08 1.5636593 1.5636593 45000 159.86636 159.86636 -2.0580525 -2.0580525 313.25376 313.25376 1.262236e+08 1.262236e+08 1.3623857 1.3623857 Loop time of 0.928918 on 1 procs for 1000 steps with 4000 atoms Performance: 93.011 ns/day, 0.258 hours/ns, 1076.521 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50455 | 0.50455 | 0.50455 | 0.0 | 54.32 Neigh | 0.12728 | 0.12728 | 0.12728 | 0.0 | 13.70 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 3.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25503 | 0.25503 | 0.25503 | 0.0 | 27.45 Other | | 0.01402 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3772 Ave neighs/atom = 0.943 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.736866896316, Press = 30.5452456673319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 159.86636 159.86636 -2.0580525 -2.0580525 313.25376 313.25376 1.262236e+08 1.262236e+08 1.3623857 1.3623857 46000 160.32123 160.32123 -1.7718218 -1.7718218 313.58 313.58 1.4878397e+08 1.4878397e+08 1.1528852 1.1528852 Loop time of 0.941075 on 1 procs for 1000 steps with 4000 atoms Performance: 91.810 ns/day, 0.261 hours/ns, 1062.614 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49693 | 0.49693 | 0.49693 | 0.0 | 52.80 Neigh | 0.10626 | 0.10626 | 0.10626 | 0.0 | 11.29 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 1.57 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.283 | 0.283 | 0.283 | 0.0 | 30.07 Other | | 0.04007 | | | 4.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 925 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3234 ave 3234 max 3234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3234 Ave neighs/atom = 0.8085 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.73942226597, Press = 29.8324215457376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 160.32123 160.32123 -1.7718218 -1.7718218 313.58 313.58 1.4878397e+08 1.4878397e+08 1.1528852 1.1528852 47000 162.55506 162.55506 -1.3598636 -1.3598636 317.10454 317.10454 1.7534486e+08 1.7534486e+08 0.99370233 0.99370233 Loop time of 1.17624 on 1 procs for 1000 steps with 4000 atoms Performance: 73.454 ns/day, 0.327 hours/ns, 850.163 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66039 | 0.66039 | 0.66039 | 0.0 | 56.14 Neigh | 0.17165 | 0.17165 | 0.17165 | 0.0 | 14.59 Comm | 0.014664 | 0.014664 | 0.014664 | 0.0 | 1.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31531 | 0.31531 | 0.31531 | 0.0 | 26.81 Other | | 0.01419 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2758 ave 2758 max 2758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2758 Ave neighs/atom = 0.6895 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.755853591448, Press = 29.1490805805127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.63 | 10.63 | 10.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 162.55506 162.55506 -1.3598636 -1.3598636 317.10454 317.10454 1.7534486e+08 1.7534486e+08 0.99370233 0.99370233 48000 162.91722 162.91722 -1.1423401 -1.1423401 317.38435 317.38435 2.0642547e+08 2.0642547e+08 0.841833 0.841833 Loop time of 0.857656 on 1 procs for 1000 steps with 4000 atoms Performance: 100.740 ns/day, 0.238 hours/ns, 1165.969 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45922 | 0.45922 | 0.45922 | 0.0 | 53.54 Neigh | 0.11695 | 0.11695 | 0.11695 | 0.0 | 13.64 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 1.84 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25026 | 0.25026 | 0.25026 | 0.0 | 29.18 Other | | 0.01541 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2324 ave 2324 max 2324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2324 Ave neighs/atom = 0.581 Neighbor list builds = 54 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.738550046824, Press = 28.493593501449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.85 | 10.85 | 10.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 162.91722 162.91722 -1.1423401 -1.1423401 317.38435 317.38435 2.0642547e+08 2.0642547e+08 0.841833 0.841833 49000 160.22881 160.22881 -1.0477863 -1.0477863 312.00052 312.00052 2.4303333e+08 2.4303333e+08 0.70522036 0.70522036 Loop time of 1.03439 on 1 procs for 1000 steps with 4000 atoms Performance: 83.527 ns/day, 0.287 hours/ns, 966.750 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50874 | 0.50874 | 0.50874 | 0.0 | 49.18 Neigh | 0.16 | 0.16 | 0.16 | 0.0 | 15.47 Comm | 0.013514 | 0.013514 | 0.013514 | 0.0 | 1.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33943 | 0.33943 | 0.33943 | 0.0 | 32.81 Other | | 0.01266 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 809 ave 809 max 809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1954 Ave neighs/atom = 0.4885 Neighbor list builds = 57 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 243033326.481153 A^3 has become larger than 231910452.548941 A^3. Aborting calculation. Total wall time: 0:09:37