# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000554085 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Xe 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) = 9.433 | 9.433 | 9.433 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 69.582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.328 hours/ns, 14.372 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.185 | 68.185 | 68.185 | 0.0 | 97.99 Neigh | 0.86795 | 0.86795 | 0.86795 | 0.0 | 1.25 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39653 | 0.39653 | 0.39653 | 0.0 | 0.57 Other | | 0.02164 | | | 0.03 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -316.48742 -316.48742 -468.29265 -468.29265 293.67753 293.67753 293358.31 293358.31 684.09903 684.09903 2000 -209.57753 -209.57753 -369.15451 -369.15451 308.71248 308.71248 358797.25 358797.25 330.86581 330.86581 Loop time of 52.2915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.525 hours/ns, 19.124 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.953 | 50.953 | 50.953 | 0.0 | 97.44 Neigh | 0.7932 | 0.7932 | 0.7932 | 0.0 | 1.52 Comm | 0.14582 | 0.14582 | 0.14582 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31836 | 0.31836 | 0.31836 | 0.0 | 0.61 Other | | 0.08098 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9866 ave 9866 max 9866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.08593e+06 ave 1.08593e+06 max 1.08593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1085934 Ave neighs/atom = 271.483 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -209.57753 -209.57753 -369.15451 -369.15451 308.71248 308.71248 358797.25 358797.25 330.86581 330.86581 3000 -166.04969 -166.04969 -326.47487 -326.47487 310.35339 310.35339 406516.39 406516.39 143.02687 143.02687 Loop time of 46.9 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.028 hours/ns, 21.322 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.871 | 45.871 | 45.871 | 0.0 | 97.80 Neigh | 0.55738 | 0.55738 | 0.55738 | 0.0 | 1.19 Comm | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.26 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.30981 | 0.30981 | 0.30981 | 0.0 | 0.66 Other | | 0.04086 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952262 ave 952262 max 952262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952262 Ave neighs/atom = 238.065 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -166.04969 -166.04969 -326.47487 -326.47487 310.35339 310.35339 406516.39 406516.39 143.02687 143.02687 4000 -134.62749 -134.62749 -295.39694 -295.39694 311.0194 311.0194 448373.94 448373.94 85.456765 85.456765 Loop time of 40.9758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.382 hours/ns, 24.405 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.965 | 39.965 | 39.965 | 0.0 | 97.53 Neigh | 0.45254 | 0.45254 | 0.45254 | 0.0 | 1.10 Comm | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39935 | 0.39935 | 0.39935 | 0.0 | 0.97 Other | | 0.02028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8786 ave 8786 max 8786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 855964 ave 855964 max 855964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855964 Ave neighs/atom = 213.991 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -134.62749 -134.62749 -295.39694 -295.39694 311.0194 311.0194 448373.94 448373.94 85.456765 85.456765 5000 -111.54815 -111.54815 -275.49809 -275.49809 317.17227 317.17227 483920.82 483920.82 53.81039 53.81039 Loop time of 36.904 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.251 hours/ns, 27.097 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.088 | 36.088 | 36.088 | 0.0 | 97.79 Neigh | 0.37159 | 0.37159 | 0.37159 | 0.0 | 1.01 Comm | 0.076352 | 0.076352 | 0.076352 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34822 | 0.34822 | 0.34822 | 0.0 | 0.94 Other | | 0.02027 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8565 ave 8565 max 8565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795546 ave 795546 max 795546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795546 Ave neighs/atom = 198.887 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.533628018935, Press = 52.7691526046649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -111.54815 -111.54815 -275.49809 -275.49809 317.17227 317.17227 483920.82 483920.82 53.81039 53.81039 6000 -95.726126 -95.726126 -257.47629 -257.47629 312.91666 312.91666 517559.07 517559.07 48.981994 48.981994 Loop time of 35.1122 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.753 hours/ns, 28.480 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.038 | 34.038 | 34.038 | 0.0 | 96.94 Neigh | 0.40594 | 0.40594 | 0.40594 | 0.0 | 1.16 Comm | 0.16521 | 0.16521 | 0.16521 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40246 | 0.40246 | 0.40246 | 0.0 | 1.15 Other | | 0.1004 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8375 ave 8375 max 8375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 747876 ave 747876 max 747876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747876 Ave neighs/atom = 186.969 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.57016640568, Press = 55.2065500615473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -95.726126 -95.726126 -257.47629 -257.47629 312.91666 312.91666 517559.07 517559.07 48.981994 48.981994 7000 -81.484592 -81.484592 -239.89722 -239.89722 306.45998 306.45998 558183.94 558183.94 30.609166 30.609166 Loop time of 31.8648 on 1 procs for 1000 steps with 4000 atoms Performance: 2.711 ns/day, 8.851 hours/ns, 31.383 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.915 | 30.915 | 30.915 | 0.0 | 97.02 Neigh | 0.34234 | 0.34234 | 0.34234 | 0.0 | 1.07 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39214 | 0.39214 | 0.39214 | 0.0 | 1.23 Other | | 0.05995 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692804 ave 692804 max 692804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692804 Ave neighs/atom = 173.201 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.196516523462, Press = 57.4664708669986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -81.484592 -81.484592 -239.89722 -239.89722 306.45998 306.45998 558183.94 558183.94 30.609166 30.609166 8000 -62.75752 -62.75752 -226.26456 -226.26456 316.31546 316.31546 597569.97 597569.97 52.339239 52.339239 Loop time of 27.6789 on 1 procs for 1000 steps with 4000 atoms Performance: 3.122 ns/day, 7.689 hours/ns, 36.129 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.017 | 27.017 | 27.017 | 0.0 | 97.61 Neigh | 0.3081 | 0.3081 | 0.3081 | 0.0 | 1.11 Comm | 0.072702 | 0.072702 | 0.072702 | 0.0 | 0.26 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.24175 | 0.24175 | 0.24175 | 0.0 | 0.87 Other | | 0.03976 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7893 ave 7893 max 7893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 647796 ave 647796 max 647796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647796 Ave neighs/atom = 161.949 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.182151859016, Press = 55.0113985194649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -62.75752 -62.75752 -226.26456 -226.26456 316.31546 316.31546 597569.97 597569.97 52.339239 52.339239 9000 -50.825662 -50.825662 -209.74102 -209.74102 307.43253 307.43253 643895.21 643895.21 81.368825 81.368825 Loop time of 25.902 on 1 procs for 1000 steps with 4000 atoms Performance: 3.336 ns/day, 7.195 hours/ns, 38.607 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.093 | 25.093 | 25.093 | 0.0 | 96.88 Neigh | 0.31226 | 0.31226 | 0.31226 | 0.0 | 1.21 Comm | 0.142 | 0.142 | 0.142 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3135 | 0.3135 | 0.3135 | 0.0 | 1.21 Other | | 0.04134 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604032 ave 604032 max 604032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604032 Ave neighs/atom = 151.008 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.955107263546, Press = 54.6160809607778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -50.825662 -50.825662 -209.74102 -209.74102 307.43253 307.43253 643895.21 643895.21 81.368825 81.368825 10000 -33.03732 -33.03732 -196.60758 -196.60758 316.43776 316.43776 701086.43 701086.43 55.711012 55.711012 Loop time of 24.0359 on 1 procs for 1000 steps with 4000 atoms Performance: 3.595 ns/day, 6.677 hours/ns, 41.604 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.232 | 23.232 | 23.232 | 0.0 | 96.65 Neigh | 0.32265 | 0.32265 | 0.32265 | 0.0 | 1.34 Comm | 0.17991 | 0.17991 | 0.17991 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28253 | 0.28253 | 0.28253 | 0.0 | 1.18 Other | | 0.01924 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553672 ave 553672 max 553672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553672 Ave neighs/atom = 138.418 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.978643795699, Press = 55.4653680605052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -33.03732 -33.03732 -196.60758 -196.60758 316.43776 316.43776 701086.43 701086.43 55.711012 55.711012 11000 -21.668323 -21.668323 -183.09357 -183.09357 312.28809 312.28809 762652.84 762652.84 57.015164 57.015164 Loop time of 22.3458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.207 hours/ns, 44.751 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.504 | 21.504 | 21.504 | 0.0 | 96.23 Neigh | 0.25173 | 0.25173 | 0.25173 | 0.0 | 1.13 Comm | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40225 | 0.40225 | 0.40225 | 0.0 | 1.80 Other | | 0.0595 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514222 ave 514222 max 514222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514222 Ave neighs/atom = 128.555 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876702879427, Press = 55.2370378052013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -21.668323 -21.668323 -183.09357 -183.09357 312.28809 312.28809 762652.84 762652.84 57.015164 57.015164 12000 -7.1213114 -7.1213114 -168.77071 -168.77071 312.72173 312.72173 834012.51 834012.51 68.69224 68.69224 Loop time of 20.521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.700 hours/ns, 48.730 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.821 | 19.821 | 19.821 | 0.0 | 96.59 Neigh | 0.29195 | 0.29195 | 0.29195 | 0.0 | 1.42 Comm | 0.047004 | 0.047004 | 0.047004 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34158 | 0.34158 | 0.34158 | 0.0 | 1.66 Other | | 0.01904 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469560 ave 469560 max 469560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469560 Ave neighs/atom = 117.39 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910670248077, Press = 55.3239219706677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7.1213114 -7.1213114 -168.77071 -168.77071 312.72173 312.72173 834012.51 834012.51 68.69224 68.69224 13000 7.3692376 7.3692376 -153.97085 -153.97085 312.12335 312.12335 917817.49 917817.49 60.13899 60.13899 Loop time of 18.8236 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.125 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 96.57 Neigh | 0.23956 | 0.23956 | 0.23956 | 0.0 | 1.27 Comm | 0.12564 | 0.12564 | 0.12564 | 0.0 | 0.67 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26164 | 0.26164 | 0.26164 | 0.0 | 1.39 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6612 ave 6612 max 6612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429872 ave 429872 max 429872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429872 Ave neighs/atom = 107.468 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.785601823812, Press = 55.4512308818438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 7.3692376 7.3692376 -153.97085 -153.97085 312.12335 312.12335 917817.49 917817.49 60.13899 60.13899 14000 22.305027 22.305027 -141.30746 -141.30746 316.51946 316.51946 1012528.8 1012528.8 56.705069 56.705069 Loop time of 17.4812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.204 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.683 | 16.683 | 16.683 | 0.0 | 95.43 Neigh | 0.33531 | 0.33531 | 0.33531 | 0.0 | 1.92 Comm | 0.084409 | 0.084409 | 0.084409 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30004 | 0.30004 | 0.30004 | 0.0 | 1.72 Other | | 0.07884 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345 ave 6345 max 6345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389016 ave 389016 max 389016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389016 Ave neighs/atom = 97.254 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.823778764618, Press = 55.2762842161075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 22.305027 22.305027 -141.30746 -141.30746 316.51946 316.51946 1012528.8 1012528.8 56.705069 56.705069 15000 32.544835 32.544835 -130.23671 -130.23671 314.91193 314.91193 1122957.4 1122957.4 72.88936 72.88936 Loop time of 15.9405 on 1 procs for 1000 steps with 4000 atoms Performance: 5.420 ns/day, 4.428 hours/ns, 62.733 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.38 | 15.38 | 15.38 | 0.0 | 96.48 Neigh | 0.25898 | 0.25898 | 0.25898 | 0.0 | 1.62 Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23991 | 0.23991 | 0.23991 | 0.0 | 1.51 Other | | 0.01837 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026 ave 6026 max 6026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352696 ave 352696 max 352696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352696 Ave neighs/atom = 88.174 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.650439051367, Press = 55.1566207340647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 32.544835 32.544835 -130.23671 -130.23671 314.91193 314.91193 1122957.4 1122957.4 72.88936 72.88936 16000 43.431219 43.431219 -119.23415 -119.23415 314.68719 314.68719 1259878.1 1259878.1 57.107357 57.107357 Loop time of 14.1978 on 1 procs for 1000 steps with 4000 atoms Performance: 6.085 ns/day, 3.944 hours/ns, 70.434 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.472 | 13.472 | 13.472 | 0.0 | 94.89 Neigh | 0.2661 | 0.2661 | 0.2661 | 0.0 | 1.87 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 0.71 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30067 | 0.30067 | 0.30067 | 0.0 | 2.12 Other | | 0.05837 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719 ave 5719 max 5719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316646 ave 316646 max 316646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316646 Ave neighs/atom = 79.1615 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.716105677748, Press = 55.3842843647195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.45 | 9.45 | 9.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 43.431219 43.431219 -119.23415 -119.23415 314.68719 314.68719 1259878.1 1259878.1 57.107357 57.107357 17000 52.927151 52.927151 -107.51605 -107.51605 310.38826 310.38826 1424912.9 1424912.9 52.112749 52.112749 Loop time of 13.0108 on 1 procs for 1000 steps with 4000 atoms Performance: 6.641 ns/day, 3.614 hours/ns, 76.859 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 95.37 Neigh | 0.20598 | 0.20598 | 0.20598 | 0.0 | 1.58 Comm | 0.039282 | 0.039282 | 0.039282 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27944 | 0.27944 | 0.27944 | 0.0 | 2.15 Other | | 0.07777 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280736 ave 280736 max 280736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280736 Ave neighs/atom = 70.184 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752233517699, Press = 55.588143221551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.45 | 9.45 | 9.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 52.927151 52.927151 -107.51605 -107.51605 310.38826 310.38826 1424912.9 1424912.9 52.112749 52.112749 18000 66.609324 66.609324 -96.381069 -96.381069 315.31597 315.31597 1624347.4 1624347.4 57.645667 57.645667 Loop time of 11.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 7.461 ns/day, 3.217 hours/ns, 86.360 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 94.50 Neigh | 0.24051 | 0.24051 | 0.24051 | 0.0 | 2.08 Comm | 0.096708 | 0.096708 | 0.096708 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26212 | 0.26212 | 0.26212 | 0.0 | 2.26 Other | | 0.03777 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5126 ave 5126 max 5126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250534 ave 250534 max 250534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250534 Ave neighs/atom = 62.6335 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.809242512945, Press = 55.7310570388716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.454 | 9.454 | 9.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 66.609324 66.609324 -96.381069 -96.381069 315.31597 315.31597 1624347.4 1624347.4 57.645667 57.645667 19000 74.845352 74.845352 -85.975898 -85.975898 311.11961 311.11961 1857060 1857060 57.146667 57.146667 Loop time of 10.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 8.191 ns/day, 2.930 hours/ns, 94.809 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8582 | 9.8582 | 9.8582 | 0.0 | 93.46 Neigh | 0.22564 | 0.22564 | 0.22564 | 0.0 | 2.14 Comm | 0.035586 | 0.035586 | 0.035586 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41038 | 0.41038 | 0.41038 | 0.0 | 3.89 Other | | 0.01772 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219708 ave 219708 max 219708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219708 Ave neighs/atom = 54.927 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773748065796, Press = 55.5430331054065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.454 | 9.454 | 9.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 74.845352 74.845352 -85.975898 -85.975898 311.11961 311.11961 1857060 1857060 57.146667 57.146667 20000 82.838194 82.838194 -78.368445 -78.368445 311.86517 311.86517 2144196.3 2144196.3 47.937388 47.937388 Loop time of 9.47238 on 1 procs for 1000 steps with 4000 atoms Performance: 9.121 ns/day, 2.631 hours/ns, 105.570 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9062 | 8.9062 | 8.9062 | 0.0 | 94.02 Neigh | 0.1938 | 0.1938 | 0.1938 | 0.0 | 2.05 Comm | 0.073616 | 0.073616 | 0.073616 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26139 | 0.26139 | 0.26139 | 0.0 | 2.76 Other | | 0.03737 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4576 ave 4576 max 4576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192834 ave 192834 max 192834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192834 Ave neighs/atom = 48.2085 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.791013512095, Press = 55.3200053286289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.458 | 9.458 | 9.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 82.838194 82.838194 -78.368445 -78.368445 311.86517 311.86517 2144196.3 2144196.3 47.937388 47.937388 21000 92.359926 92.359926 -70.287182 -70.287182 314.65186 314.65186 2487966.8 2487966.8 44.392582 44.392582 Loop time of 8.47192 on 1 procs for 1000 steps with 4000 atoms Performance: 10.198 ns/day, 2.353 hours/ns, 118.037 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8652 | 7.8652 | 7.8652 | 0.0 | 92.84 Neigh | 0.20595 | 0.20595 | 0.20595 | 0.0 | 2.43 Comm | 0.052433 | 0.052433 | 0.052433 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33115 | 0.33115 | 0.33115 | 0.0 | 3.91 Other | | 0.01718 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167248 ave 167248 max 167248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167248 Ave neighs/atom = 41.812 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.778686846368, Press = 54.9110773630656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.463 | 9.463 | 9.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 92.359926 92.359926 -70.287182 -70.287182 314.65186 314.65186 2487966.8 2487966.8 44.392582 44.392582 22000 99.836044 99.836044 -61.620194 -61.620194 312.34804 312.34804 2895715.2 2895715.2 40.248402 40.248402 Loop time of 7.32169 on 1 procs for 1000 steps with 4000 atoms Performance: 11.801 ns/day, 2.034 hours/ns, 136.580 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7222 | 6.7222 | 6.7222 | 0.0 | 91.81 Neigh | 0.23222 | 0.23222 | 0.23222 | 0.0 | 3.17 Comm | 0.030115 | 0.030115 | 0.030115 | 0.0 | 0.41 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3005 | 0.3005 | 0.3005 | 0.0 | 4.10 Other | | 0.03658 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144926 ave 144926 max 144926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144926 Ave neighs/atom = 36.2315 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.795574372324, Press = 54.2787066249758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.463 | 9.463 | 9.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 99.836044 99.836044 -61.620194 -61.620194 312.34804 312.34804 2895715.2 2895715.2 40.248402 40.248402 23000 106.34801 106.34801 -53.608332 -53.608332 309.4464 309.4464 3368876.2 3368876.2 36.722214 36.722214 Loop time of 6.38837 on 1 procs for 1000 steps with 4000 atoms Performance: 13.525 ns/day, 1.775 hours/ns, 156.535 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8144 | 5.8144 | 5.8144 | 0.0 | 91.02 Neigh | 0.16934 | 0.16934 | 0.16934 | 0.0 | 2.65 Comm | 0.048521 | 0.048521 | 0.048521 | 0.0 | 0.76 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31954 | 0.31954 | 0.31954 | 0.0 | 5.00 Other | | 0.03656 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3707 ave 3707 max 3707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125232 ave 125232 max 125232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125232 Ave neighs/atom = 31.308 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.82151644977, Press = 53.3967482133081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.469 | 9.469 | 9.469 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 106.34801 106.34801 -53.608332 -53.608332 309.4464 309.4464 3368876.2 3368876.2 36.722214 36.722214 24000 114.62934 114.62934 -46.726872 -46.726872 312.15454 312.15454 3938103.3 3938103.3 33.128089 33.128089 Loop time of 5.60202 on 1 procs for 1000 steps with 4000 atoms Performance: 15.423 ns/day, 1.556 hours/ns, 178.507 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9949 | 4.9949 | 4.9949 | 0.0 | 89.16 Neigh | 0.16431 | 0.16431 | 0.16431 | 0.0 | 2.93 Comm | 0.097291 | 0.097291 | 0.097291 | 0.0 | 1.74 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28914 | 0.28914 | 0.28914 | 0.0 | 5.16 Other | | 0.05635 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3525 ave 3525 max 3525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108612 ave 108612 max 108612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108612 Ave neighs/atom = 27.153 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781324441707, Press = 52.435540813271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.474 | 9.474 | 9.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 114.62934 114.62934 -46.726872 -46.726872 312.15454 312.15454 3938103.3 3938103.3 33.128089 33.128089 25000 120.84329 120.84329 -41.711006 -41.711006 314.47231 314.47231 4611655.4 4611655.4 27.542819 27.542819 Loop time of 5.46368 on 1 procs for 1000 steps with 4000 atoms Performance: 15.814 ns/day, 1.518 hours/ns, 183.027 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8043 | 4.8043 | 4.8043 | 0.0 | 87.93 Neigh | 0.22352 | 0.22352 | 0.22352 | 0.0 | 4.09 Comm | 0.047226 | 0.047226 | 0.047226 | 0.0 | 0.86 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35203 | 0.35203 | 0.35203 | 0.0 | 6.44 Other | | 0.03658 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93478 ave 93478 max 93478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93478 Ave neighs/atom = 23.3695 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.8431194009, Press = 51.3669538738852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.481 | 9.481 | 9.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 120.84329 120.84329 -41.711006 -41.711006 314.47231 314.47231 4611655.4 4611655.4 27.542819 27.542819 26000 123.80366 123.80366 -36.081452 -36.081452 309.30859 309.30859 5419612.4 5419612.4 24.577264 24.577264 Loop time of 5.04163 on 1 procs for 1000 steps with 4000 atoms Performance: 17.137 ns/day, 1.400 hours/ns, 198.348 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4316 | 4.4316 | 4.4316 | 0.0 | 87.90 Neigh | 0.19973 | 0.19973 | 0.19973 | 0.0 | 3.96 Comm | 0.024847 | 0.024847 | 0.024847 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34946 | 0.34946 | 0.34946 | 0.0 | 6.93 Other | | 0.03595 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79658 ave 79658 max 79658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79658 Ave neighs/atom = 19.9145 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840822616444, Press = 50.2465500364484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.488 | 9.488 | 9.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 123.80366 123.80366 -36.081452 -36.081452 309.30859 309.30859 5419612.4 5419612.4 24.577264 24.577264 27000 130.93538 130.93538 -30.59415 -30.59415 312.48983 312.48983 6378741.4 6378741.4 22.737426 22.737426 Loop time of 4.65634 on 1 procs for 1000 steps with 4000 atoms Performance: 18.555 ns/day, 1.293 hours/ns, 214.761 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9644 | 3.9644 | 3.9644 | 0.0 | 85.14 Neigh | 0.26212 | 0.26212 | 0.26212 | 0.0 | 5.63 Comm | 0.043759 | 0.043759 | 0.043759 | 0.0 | 0.94 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37046 | 0.37046 | 0.37046 | 0.0 | 7.96 Other | | 0.01553 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2931 ave 2931 max 2931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 17.0445 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.819849987935, Press = 49.0740096617916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.495 | 9.495 | 9.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 130.93538 130.93538 -30.59415 -30.59415 312.48983 312.48983 6378741.4 6378741.4 22.737426 22.737426 28000 136.91794 136.91794 -26.005274 -26.005274 315.186 315.186 7501206.1 7501206.1 20.034493 20.034493 Loop time of 4.25845 on 1 procs for 1000 steps with 4000 atoms Performance: 20.289 ns/day, 1.183 hours/ns, 234.827 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5118 | 3.5118 | 3.5118 | 0.0 | 82.47 Neigh | 0.27762 | 0.27762 | 0.27762 | 0.0 | 6.52 Comm | 0.082869 | 0.082869 | 0.082869 | 0.0 | 1.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33055 | 0.33055 | 0.33055 | 0.0 | 7.76 Other | | 0.05561 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2751 ave 2751 max 2751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58166 ave 58166 max 58166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58166 Ave neighs/atom = 14.5415 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.848514588947, Press = 47.8504449557933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.503 | 9.503 | 9.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 136.91794 136.91794 -26.005274 -26.005274 315.186 315.186 7501206.1 7501206.1 20.034493 20.034493 29000 140.67626 140.67626 -22.388044 -22.388044 315.45894 315.45894 8859887.8 8859887.8 17.220702 17.220702 Loop time of 3.65895 on 1 procs for 1000 steps with 4000 atoms Performance: 23.613 ns/day, 1.016 hours/ns, 273.302 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9935 | 2.9935 | 2.9935 | 0.0 | 81.81 Neigh | 0.19697 | 0.19697 | 0.19697 | 0.0 | 5.38 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40219 | 0.40219 | 0.40219 | 0.0 | 10.99 Other | | 0.04503 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2565 ave 2565 max 2565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49650 ave 49650 max 49650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49650 Ave neighs/atom = 12.4125 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.921363378814, Press = 46.6372788205583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.521 | 9.521 | 9.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 140.67626 140.67626 -22.388044 -22.388044 315.45894 315.45894 8859887.8 8859887.8 17.220702 17.220702 30000 141.95523 141.95523 -20.014188 -20.014188 313.34081 313.34081 10451615 10451615 14.715845 14.715845 Loop time of 3.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 26.308 ns/day, 0.912 hours/ns, 304.488 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7737 | 2.7737 | 2.7737 | 0.0 | 84.46 Neigh | 0.15601 | 0.15601 | 0.15601 | 0.0 | 4.75 Comm | 0.040401 | 0.040401 | 0.040401 | 0.0 | 1.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28885 | 0.28885 | 0.28885 | 0.0 | 8.80 Other | | 0.02522 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2387 ave 2387 max 2387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42266 ave 42266 max 42266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42266 Ave neighs/atom = 10.5665 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919804895614, Press = 45.4076386000781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.531 | 9.531 | 9.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 141.95523 141.95523 -20.014188 -20.014188 313.34081 313.34081 10451615 10451615 14.715845 14.715845 31000 143.88847 143.88847 -17.19244 -17.19244 311.62193 311.62193 12354930 12354930 12.664944 12.664944 Loop time of 2.80587 on 1 procs for 1000 steps with 4000 atoms Performance: 30.793 ns/day, 0.779 hours/ns, 356.395 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1815 | 2.1815 | 2.1815 | 0.0 | 77.75 Neigh | 0.16936 | 0.16936 | 0.16936 | 0.0 | 6.04 Comm | 0.040045 | 0.040045 | 0.040045 | 0.0 | 1.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3942 | 0.3942 | 0.3942 | 0.0 | 14.05 Other | | 0.02075 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2290 ave 2290 max 2290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35908 ave 35908 max 35908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35908 Ave neighs/atom = 8.977 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892454743754, Press = 44.1963987201728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.542 | 9.542 | 9.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 143.88847 143.88847 -17.19244 -17.19244 311.62193 311.62193 12354930 12354930 12.664944 12.664944 32000 147.18011 147.18011 -14.714294 -14.714294 313.19569 313.19569 14582657 14582657 10.790632 10.790632 Loop time of 3.11174 on 1 procs for 1000 steps with 4000 atoms Performance: 27.766 ns/day, 0.864 hours/ns, 321.363 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4581 | 2.4581 | 2.4581 | 0.0 | 79.00 Neigh | 0.1415 | 0.1415 | 0.1415 | 0.0 | 4.55 Comm | 0.089108 | 0.089108 | 0.089108 | 0.0 | 2.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38844 | 0.38844 | 0.38844 | 0.0 | 12.48 Other | | 0.03453 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30384 ave 30384 max 30384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30384 Ave neighs/atom = 7.596 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.84178040452, Press = 42.9947582699456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.565 | 9.565 | 9.565 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 147.18011 147.18011 -14.714294 -14.714294 313.19569 313.19569 14582657 14582657 10.790632 10.790632 33000 151.40686 151.40686 -12.37045 -12.37045 316.83831 316.83831 17225851 17225851 9.452807 9.452807 Loop time of 2.57975 on 1 procs for 1000 steps with 4000 atoms Performance: 33.492 ns/day, 0.717 hours/ns, 387.635 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0728 | 2.0728 | 2.0728 | 0.0 | 80.35 Neigh | 0.10839 | 0.10839 | 0.10839 | 0.0 | 4.20 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31608 | 0.31608 | 0.31608 | 0.0 | 12.25 Other | | 0.06425 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2035 ave 2035 max 2035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25878 ave 25878 max 25878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25878 Ave neighs/atom = 6.4695 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.858355359701, Press = 41.8217832938264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.606 | 9.606 | 9.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.40686 151.40686 -12.37045 -12.37045 316.83831 316.83831 17225851 17225851 9.452807 9.452807 34000 153.46192 153.46192 -10.931983 -10.931983 318.03116 318.03116 20342584 20342584 8.0124138 8.0124138 Loop time of 2.20844 on 1 procs for 1000 steps with 4000 atoms Performance: 39.123 ns/day, 0.613 hours/ns, 452.809 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6826 | 1.6826 | 1.6826 | 0.0 | 76.19 Neigh | 0.15383 | 0.15383 | 0.15383 | 0.0 | 6.97 Comm | 0.037827 | 0.037827 | 0.037827 | 0.0 | 1.71 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29956 | 0.29956 | 0.29956 | 0.0 | 13.56 Other | | 0.03453 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1931 ave 1931 max 1931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21996 ave 21996 max 21996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21996 Ave neighs/atom = 5.499 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855197401268, Press = 40.678530411797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.606 | 9.606 | 9.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 153.46192 153.46192 -10.931983 -10.931983 318.03116 318.03116 20342584 20342584 8.0124138 8.0124138 35000 150.10741 150.10741 -9.9633133 -9.9633133 309.66767 309.66767 24061612 24061612 6.7183913 6.7183913 Loop time of 2.2776 on 1 procs for 1000 steps with 4000 atoms Performance: 37.935 ns/day, 0.633 hours/ns, 439.058 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5674 | 1.5674 | 1.5674 | 0.0 | 68.82 Neigh | 0.2011 | 0.2011 | 0.2011 | 0.0 | 8.83 Comm | 0.019709 | 0.019709 | 0.019709 | 0.0 | 0.87 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.47563 | 0.47563 | 0.47563 | 0.0 | 20.88 Other | | 0.01378 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1791 ave 1791 max 1791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 4.666 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.847971655029, Press = 39.5733262949362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.637 | 9.637 | 9.637 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 150.10741 150.10741 -9.9633133 -9.9633133 309.66767 309.66767 24061612 24061612 6.7183913 6.7183913 36000 153.45988 153.45988 -8.2545949 -8.2545949 312.84762 312.84762 28435757 28435757 5.7584582 5.7584582 Loop time of 2.10648 on 1 procs for 1000 steps with 4000 atoms Performance: 41.016 ns/day, 0.585 hours/ns, 474.726 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 72.26 Neigh | 0.1372 | 0.1372 | 0.1372 | 0.0 | 6.51 Comm | 0.036429 | 0.036429 | 0.036429 | 0.0 | 1.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39695 | 0.39695 | 0.39695 | 0.0 | 18.84 Other | | 0.01369 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15938 ave 15938 max 15938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15938 Ave neighs/atom = 3.9845 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825192702232, Press = 38.5028307253301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.672 | 9.672 | 9.672 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 153.45988 153.45988 -8.2545949 -8.2545949 312.84762 312.84762 28435757 28435757 5.7584582 5.7584582 37000 156.21058 156.21058 -7.1724359 -7.1724359 316.07552 316.07552 33580353 33580353 5.0284735 5.0284735 Loop time of 1.81864 on 1 procs for 1000 steps with 4000 atoms Performance: 47.508 ns/day, 0.505 hours/ns, 549.861 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.298 | 1.298 | 1.298 | 0.0 | 71.37 Neigh | 0.12363 | 0.12363 | 0.12363 | 0.0 | 6.80 Comm | 0.035234 | 0.035234 | 0.035234 | 0.0 | 1.94 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3284 | 0.3284 | 0.3284 | 0.0 | 18.06 Other | | 0.03335 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13492 ave 13492 max 13492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13492 Ave neighs/atom = 3.373 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.834633689261, Press = 37.4689830140192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.711 | 9.711 | 9.711 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 156.21058 156.21058 -7.1724359 -7.1724359 316.07552 316.07552 33580353 33580353 5.0284735 5.0284735 38000 153.62037 153.62037 -6.160576 -6.160576 309.10707 309.10707 39697775 39697775 4.156538 4.156538 Loop time of 1.83316 on 1 procs for 1000 steps with 4000 atoms Performance: 47.132 ns/day, 0.509 hours/ns, 545.507 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 62.65 Neigh | 0.12359 | 0.12359 | 0.12359 | 0.0 | 6.74 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 0.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.51316 | 0.51316 | 0.51316 | 0.0 | 27.99 Other | | 0.03298 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1499 ave 1499 max 1499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11496 ave 11496 max 11496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11496 Ave neighs/atom = 2.874 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841450560182, Press = 36.4754013809282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.753 | 9.753 | 9.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.62037 153.62037 -6.160576 -6.160576 309.10707 309.10707 39697775 39697775 4.156538 4.156538 39000 156.92741 156.92741 -5.1259437 -5.1259437 313.50319 313.50319 46844707 46844707 3.5513583 3.5513583 Loop time of 1.67326 on 1 procs for 1000 steps with 4000 atoms Performance: 51.636 ns/day, 0.465 hours/ns, 597.635 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98265 | 0.98265 | 0.98265 | 0.0 | 58.73 Neigh | 0.23534 | 0.23534 | 0.23534 | 0.0 | 14.06 Comm | 0.034403 | 0.034403 | 0.034403 | 0.0 | 2.06 Output | 0.020099 | 0.020099 | 0.020099 | 0.0 | 1.20 Modify | 0.36798 | 0.36798 | 0.36798 | 0.0 | 21.99 Other | | 0.03279 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1400 ave 1400 max 1400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9696 ave 9696 max 9696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9696 Ave neighs/atom = 2.424 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.809470157485, Press = 35.5186550517873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.799 | 9.799 | 9.799 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 156.92741 156.92741 -5.1259437 -5.1259437 313.50319 313.50319 46844707 46844707 3.5513583 3.5513583 40000 157.21044 157.21044 -4.5733958 -4.5733958 312.9818 312.9818 55302165 55302165 3.0601082 3.0601082 Loop time of 1.54039 on 1 procs for 1000 steps with 4000 atoms Performance: 56.090 ns/day, 0.428 hours/ns, 649.187 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95354 | 0.95354 | 0.95354 | 0.0 | 61.90 Neigh | 0.19602 | 0.19602 | 0.19602 | 0.0 | 12.73 Comm | 0.034232 | 0.034232 | 0.034232 | 0.0 | 2.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3038 | 0.3038 | 0.3038 | 0.0 | 19.72 Other | | 0.05276 | | | 3.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1315 ave 1315 max 1315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8180 Ave neighs/atom = 2.045 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.811388166555, Press = 34.6003697337282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.85 | 9.85 | 9.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 157.21044 157.21044 -4.5733958 -4.5733958 312.9818 312.9818 55302165 55302165 3.0601082 3.0601082 41000 160.70093 160.70093 -3.7685776 -3.7685776 318.17741 318.17741 65274469 65274469 2.6359608 2.6359608 Loop time of 1.41566 on 1 procs for 1000 steps with 4000 atoms Performance: 61.032 ns/day, 0.393 hours/ns, 706.384 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90056 | 0.90056 | 0.90056 | 0.0 | 63.61 Neigh | 0.11538 | 0.11538 | 0.11538 | 0.0 | 8.15 Comm | 0.01356 | 0.01356 | 0.01356 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35359 | 0.35359 | 0.35359 | 0.0 | 24.98 Other | | 0.03253 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6992 Ave neighs/atom = 1.748 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.828448310624, Press = 33.7196094206992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.905 | 9.905 | 9.905 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 160.70093 160.70093 -3.7685776 -3.7685776 318.17741 318.17741 65274469 65274469 2.6359608 2.6359608 42000 160.68662 160.68662 -3.2143309 -3.2143309 317.07751 317.07751 77023468 77023468 2.2309081 2.2309081 Loop time of 1.52814 on 1 procs for 1000 steps with 4000 atoms Performance: 56.539 ns/day, 0.424 hours/ns, 654.392 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82199 | 0.82199 | 0.82199 | 0.0 | 53.79 Neigh | 0.1809 | 0.1809 | 0.1809 | 0.0 | 11.84 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 0.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.47884 | 0.47884 | 0.47884 | 0.0 | 31.33 Other | | 0.03286 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1165 ave 1165 max 1165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6008 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6008 Ave neighs/atom = 1.502 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.794559121518, Press = 32.8748925634716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.996 | 9.996 | 9.996 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 160.68662 160.68662 -3.2143309 -3.2143309 317.07751 317.07751 77023468 77023468 2.2309081 2.2309081 43000 158.85366 158.85366 -2.6718612 -2.6718612 312.48207 312.48207 90831262 90831262 1.8583406 1.8583406 Loop time of 1.37753 on 1 procs for 1000 steps with 4000 atoms Performance: 62.721 ns/day, 0.383 hours/ns, 725.936 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85003 | 0.85003 | 0.85003 | 0.0 | 61.71 Neigh | 0.17895 | 0.17895 | 0.17895 | 0.0 | 12.99 Comm | 0.012545 | 0.012545 | 0.012545 | 0.0 | 0.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32388 | 0.32388 | 0.32388 | 0.0 | 23.51 Other | | 0.01209 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1090 ave 1090 max 1090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5108 ave 5108 max 5108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5108 Ave neighs/atom = 1.277 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.783854945485, Press = 32.065056885706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.1 | 10.1 | 10.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 158.85366 158.85366 -2.6718612 -2.6718612 312.48207 312.48207 90831262 90831262 1.8583406 1.8583406 44000 155.56982 155.56982 -2.3975338 -2.3975338 305.59856 305.59856 1.0710973e+08 1.0710973e+08 1.5636593 1.5636593 Loop time of 1.26399 on 1 procs for 1000 steps with 4000 atoms Performance: 68.355 ns/day, 0.351 hours/ns, 791.147 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68564 | 0.68564 | 0.68564 | 0.0 | 54.24 Neigh | 0.16138 | 0.16138 | 0.16138 | 0.0 | 12.77 Comm | 0.012447 | 0.012447 | 0.012447 | 0.0 | 0.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39273 | 0.39273 | 0.39273 | 0.0 | 31.07 Other | | 0.01176 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4382 Ave neighs/atom = 1.0955 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770167148749, Press = 31.2890147789966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 155.56982 155.56982 -2.3975338 -2.3975338 305.59856 305.59856 1.0710973e+08 1.0710973e+08 1.5636593 1.5636593 45000 159.86636 159.86636 -2.0580525 -2.0580525 313.25376 313.25376 1.262236e+08 1.262236e+08 1.3623857 1.3623857 Loop time of 1.44472 on 1 procs for 1000 steps with 4000 atoms Performance: 59.804 ns/day, 0.401 hours/ns, 692.178 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88896 | 0.88896 | 0.88896 | 0.0 | 61.53 Neigh | 0.16219 | 0.16219 | 0.16219 | 0.0 | 11.23 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 0.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34998 | 0.34998 | 0.34998 | 0.0 | 24.22 Other | | 0.03163 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3772 Ave neighs/atom = 0.943 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.736866896316, Press = 30.5452456673319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 159.86636 159.86636 -2.0580525 -2.0580525 313.25376 313.25376 1.262236e+08 1.262236e+08 1.3623857 1.3623857 46000 160.32123 160.32123 -1.7718218 -1.7718218 313.58 313.58 1.4878397e+08 1.4878397e+08 1.1528852 1.1528852 Loop time of 1.32952 on 1 procs for 1000 steps with 4000 atoms Performance: 64.986 ns/day, 0.369 hours/ns, 752.153 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75445 | 0.75445 | 0.75445 | 0.0 | 56.75 Neigh | 0.14799 | 0.14799 | 0.14799 | 0.0 | 11.13 Comm | 0.051713 | 0.051713 | 0.051713 | 0.0 | 3.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36378 | 0.36378 | 0.36378 | 0.0 | 27.36 Other | | 0.01155 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 925 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3234 ave 3234 max 3234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3234 Ave neighs/atom = 0.8085 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.73942226597, Press = 29.8324215457376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 160.32123 160.32123 -1.7718218 -1.7718218 313.58 313.58 1.4878397e+08 1.4878397e+08 1.1528852 1.1528852 47000 162.55506 162.55506 -1.3598636 -1.3598636 317.10454 317.10454 1.7534486e+08 1.7534486e+08 0.99370233 0.99370233 Loop time of 1.21738 on 1 procs for 1000 steps with 4000 atoms Performance: 70.972 ns/day, 0.338 hours/ns, 821.439 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74185 | 0.74185 | 0.74185 | 0.0 | 60.94 Neigh | 0.13055 | 0.13055 | 0.13055 | 0.0 | 10.72 Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 0.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2622 | 0.2622 | 0.2622 | 0.0 | 21.54 Other | | 0.07123 | | | 5.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2758 ave 2758 max 2758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2758 Ave neighs/atom = 0.6895 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.755853591448, Press = 29.1490805805127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.63 | 10.63 | 10.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 162.55506 162.55506 -1.3598636 -1.3598636 317.10454 317.10454 1.7534486e+08 1.7534486e+08 0.99370233 0.99370233 48000 162.91722 162.91722 -1.1423401 -1.1423401 317.38435 317.38435 2.0642547e+08 2.0642547e+08 0.841833 0.841833 Loop time of 1.20731 on 1 procs for 1000 steps with 4000 atoms Performance: 71.564 ns/day, 0.335 hours/ns, 828.290 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57626 | 0.57626 | 0.57626 | 0.0 | 47.73 Neigh | 0.18769 | 0.18769 | 0.18769 | 0.0 | 15.55 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 0.91 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42145 | 0.42145 | 0.42145 | 0.0 | 34.91 Other | | 0.01085 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2324 ave 2324 max 2324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2324 Ave neighs/atom = 0.581 Neighbor list builds = 54 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.738550046824, Press = 28.493593501449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.85 | 10.85 | 10.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 162.91722 162.91722 -1.1423401 -1.1423401 317.38435 317.38435 2.0642547e+08 2.0642547e+08 0.841833 0.841833 49000 160.22881 160.22881 -1.0477863 -1.0477863 312.00052 312.00052 2.4303333e+08 2.4303333e+08 0.70522036 0.70522036 Loop time of 1.12203 on 1 procs for 1000 steps with 4000 atoms Performance: 77.003 ns/day, 0.312 hours/ns, 891.240 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45349 | 0.45349 | 0.45349 | 0.0 | 40.42 Neigh | 0.20895 | 0.20895 | 0.20895 | 0.0 | 18.62 Comm | 0.01081 | 0.01081 | 0.01081 | 0.0 | 0.96 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43845 | 0.43845 | 0.43845 | 0.0 | 39.08 Other | | 0.0103 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 809 ave 809 max 809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1954 Ave neighs/atom = 0.4885 Neighbor list builds = 57 Dangerous builds = 0 if "${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: 0:10:34