# 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 ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000369072 secs variable mass_converted equal 131.293*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -514.36551 -514.36551 -665.89806 -665.89806 293.15 293.15 231910.45 231910.45 697.91878 697.91878 1000 -335.95156 -335.95156 -478.24815 -478.24815 275.2824 275.2824 289871.61 289871.61 591.04152 591.04152 Loop time of 70.966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.713 hours/ns, 14.091 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.466 | 69.466 | 69.466 | 0.0 | 97.89 Neigh | 0.98928 | 0.98928 | 0.98928 | 0.0 | 1.39 Comm | 0.13049 | 0.13049 | 0.13049 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32813 | 0.32813 | 0.32813 | 0.0 | 0.46 Other | | 0.05176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10893 ave 10893 max 10893 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: 1.34955e+06 ave 1.34955e+06 max 1.34955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1349550 Ave neighs/atom = 337.387 Neighbor list builds = 10 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -335.95156 -335.95156 -478.24815 -478.24815 275.2824 275.2824 289871.61 289871.61 591.04152 591.04152 2000 -233.56186 -233.56186 -383.78108 -383.78108 290.60928 290.60928 349879.36 349879.36 234.96086 234.96086 Loop time of 54.8773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.244 hours/ns, 18.222 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.474 | 53.474 | 53.474 | 0.0 | 97.44 Neigh | 0.86786 | 0.86786 | 0.86786 | 0.0 | 1.58 Comm | 0.18636 | 0.18636 | 0.18636 | 0.0 | 0.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2681 | 0.2681 | 0.2681 | 0.0 | 0.49 Other | | 0.08132 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.1025e+06 ave 1.1025e+06 max 1.1025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1102498 Ave neighs/atom = 275.625 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -233.56186 -233.56186 -383.78108 -383.78108 290.60928 290.60928 349879.36 349879.36 234.96086 234.96086 3000 -190.93222 -190.93222 -340.02253 -340.02253 288.4253 288.4253 391863.64 391863.64 123.64963 123.64963 Loop time of 47.9923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.331 hours/ns, 20.837 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.763 | 46.763 | 46.763 | 0.0 | 97.44 Neigh | 0.55773 | 0.55773 | 0.55773 | 0.0 | 1.16 Comm | 0.2018 | 0.2018 | 0.2018 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.4487 | 0.4487 | 0.4487 | 0.0 | 0.93 Other | | 0.02098 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979916 ave 979916 max 979916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979916 Ave neighs/atom = 244.979 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -190.93222 -190.93222 -340.02253 -340.02253 288.4253 288.4253 391863.64 391863.64 123.64963 123.64963 4000 -163.92584 -163.92584 -316.73178 -316.73178 295.61346 295.61346 422251.79 422251.79 55.745758 55.745758 Loop time of 42.3433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.762 hours/ns, 23.616 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.545 | 41.545 | 41.545 | 0.0 | 98.11 Neigh | 0.34066 | 0.34066 | 0.34066 | 0.0 | 0.80 Comm | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.35 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.24793 | 0.24793 | 0.24793 | 0.0 | 0.59 Other | | 0.06084 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9123 ave 9123 max 9123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 915460 ave 915460 max 915460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 915460 Ave neighs/atom = 228.865 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -163.92584 -163.92584 -316.73178 -316.73178 295.61346 295.61346 422251.79 422251.79 55.745758 55.745758 5000 -147.12374 -147.12374 -298.29011 -298.29011 292.4416 292.4416 447453.84 447453.84 40.258111 40.258111 Loop time of 39.8445 on 1 procs for 1000 steps with 4000 atoms Performance: 2.168 ns/day, 11.068 hours/ns, 25.098 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.022 | 39.022 | 39.022 | 0.0 | 97.94 Neigh | 0.31367 | 0.31367 | 0.31367 | 0.0 | 0.79 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37047 | 0.37047 | 0.37047 | 0.0 | 0.93 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8843 ave 8843 max 8843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 861554 ave 861554 max 861554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 861554 Ave neighs/atom = 215.388 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.865030833125, Press = 42.2517672123125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -147.12374 -147.12374 -298.29011 -298.29011 292.4416 292.4416 447453.84 447453.84 40.258111 40.258111 6000 -128.78361 -128.78361 -280.67719 -280.67719 293.84843 293.84843 473327 473327 43.864794 43.864794 Loop time of 37.9814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.550 hours/ns, 26.329 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.166 | 37.166 | 37.166 | 0.0 | 97.85 Neigh | 0.38342 | 0.38342 | 0.38342 | 0.0 | 1.01 Comm | 0.076859 | 0.076859 | 0.076859 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30414 | 0.30414 | 0.30414 | 0.0 | 0.80 Other | | 0.05065 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649 ave 8649 max 8649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815184 ave 815184 max 815184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815184 Ave neighs/atom = 203.796 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.192319398063, Press = 39.0906443379513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -128.78361 -128.78361 -280.67719 -280.67719 293.84843 293.84843 473327 473327 43.864794 43.864794 7000 -116.55883 -116.55883 -267.38318 -267.38318 291.77993 291.77993 499176.58 499176.58 47.875081 47.875081 Loop time of 33.566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.324 hours/ns, 29.792 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.84 | 32.84 | 32.84 | 0.0 | 97.84 Neigh | 0.36855 | 0.36855 | 0.36855 | 0.0 | 1.10 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22201 | 0.22201 | 0.22201 | 0.0 | 0.66 Other | | 0.02044 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 775974 ave 775974 max 775974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775974 Ave neighs/atom = 193.994 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.152281854234, Press = 37.0990639755259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -116.55883 -116.55883 -267.38318 -267.38318 291.77993 291.77993 499176.58 499176.58 47.875081 47.875081 8000 -101.69473 -101.69473 -253.62684 -253.62684 293.92298 293.92298 529351.11 529351.11 23.447197 23.447197 Loop time of 30.9802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.606 hours/ns, 32.279 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.264 | 30.264 | 30.264 | 0.0 | 97.69 Neigh | 0.33988 | 0.33988 | 0.33988 | 0.0 | 1.10 Comm | 0.074242 | 0.074242 | 0.074242 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22177 | 0.22177 | 0.22177 | 0.0 | 0.72 Other | | 0.08016 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 727032 ave 727032 max 727032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727032 Ave neighs/atom = 181.758 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.169276061413, Press = 36.9595788505498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -101.69473 -101.69473 -253.62684 -253.62684 293.92298 293.92298 529351.11 529351.11 23.447197 23.447197 9000 -92.125729 -92.125729 -243.19549 -243.19549 292.25469 292.25469 554673.2 554673.2 36.791482 36.791482 Loop time of 29.5165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.199 hours/ns, 33.879 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.862 | 28.862 | 28.862 | 0.0 | 97.78 Neigh | 0.27705 | 0.27705 | 0.27705 | 0.0 | 0.94 Comm | 0.094227 | 0.094227 | 0.094227 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26257 | 0.26257 | 0.26257 | 0.0 | 0.89 Other | | 0.02022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693390 ave 693390 max 693390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693390 Ave neighs/atom = 173.347 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.169083703752, Press = 34.1463454735572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -92.125729 -92.125729 -243.19549 -243.19549 292.25469 292.25469 554673.2 554673.2 36.791482 36.791482 10000 -85.00485 -85.00485 -234.17431 -234.17431 288.57843 288.57843 578420.42 578420.42 26.271923 26.271923 Loop time of 28.0664 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.796 hours/ns, 35.630 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.453 | 27.453 | 27.453 | 0.0 | 97.81 Neigh | 0.28064 | 0.28064 | 0.28064 | 0.0 | 1.00 Comm | 0.092051 | 0.092051 | 0.092051 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22132 | 0.22132 | 0.22132 | 0.0 | 0.79 Other | | 0.01982 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7912 ave 7912 max 7912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666878 ave 666878 max 666878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666878 Ave neighs/atom = 166.72 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.092304123774, Press = 31.0295118402532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -85.00485 -85.00485 -234.17431 -234.17431 288.57843 288.57843 578420.42 578420.42 26.271923 26.271923 11000 -74.838942 -74.838942 -225.72377 -225.72377 291.89694 291.89694 603131.24 603131.24 24.654514 24.654514 Loop time of 27.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 3.151 ns/day, 7.616 hours/ns, 36.475 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.645 | 26.645 | 26.645 | 0.0 | 97.19 Neigh | 0.23707 | 0.23707 | 0.23707 | 0.0 | 0.86 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36218 | 0.36218 | 0.36218 | 0.0 | 1.32 Other | | 0.04008 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7792 ave 7792 max 7792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 639640 ave 639640 max 639640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 639640 Ave neighs/atom = 159.91 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042985261219, Press = 28.9589038464698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -74.838942 -74.838942 -225.72377 -225.72377 291.89694 291.89694 603131.24 603131.24 24.654514 24.654514 12000 -64.349484 -64.349484 -215.16022 -215.16022 291.7536 291.7536 637668.23 637668.23 46.071552 46.071552 Loop time of 25.6437 on 1 procs for 1000 steps with 4000 atoms Performance: 3.369 ns/day, 7.123 hours/ns, 38.996 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.902 | 24.902 | 24.902 | 0.0 | 97.11 Neigh | 0.30785 | 0.30785 | 0.30785 | 0.0 | 1.20 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30168 | 0.30168 | 0.30168 | 0.0 | 1.18 Other | | 0.01984 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582 ave 7582 max 7582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605248 ave 605248 max 605248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605248 Ave neighs/atom = 151.312 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842802907479, Press = 28.3379962989582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -64.349484 -64.349484 -215.16022 -215.16022 291.7536 291.7536 637668.23 637668.23 46.071552 46.071552 13000 -53.086509 -53.086509 -202.64257 -202.64257 289.32635 289.32635 685400.58 685400.58 39.120674 39.120674 Loop time of 24.1442 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.707 hours/ns, 41.418 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.371 | 23.371 | 23.371 | 0.0 | 96.80 Neigh | 0.26356 | 0.26356 | 0.26356 | 0.0 | 1.09 Comm | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.62 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32094 | 0.32094 | 0.32094 | 0.0 | 1.33 Other | | 0.03937 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7333 ave 7333 max 7333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567886 ave 567886 max 567886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567886 Ave neighs/atom = 141.971 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918046705791, Press = 29.6544288637239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -53.086509 -53.086509 -202.64257 -202.64257 289.32635 289.32635 685400.58 685400.58 39.120674 39.120674 14000 -37.341273 -37.341273 -189.84888 -189.84888 295.0363 295.0363 733439.9 733439.9 45.570397 45.570397 Loop time of 22.9217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.769 ns/day, 6.367 hours/ns, 43.627 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.275 | 22.275 | 22.275 | 0.0 | 97.18 Neigh | 0.27844 | 0.27844 | 0.27844 | 0.0 | 1.21 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2213 | 0.2213 | 0.2213 | 0.0 | 0.97 Other | | 0.03949 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530378 ave 530378 max 530378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530378 Ave neighs/atom = 132.595 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.802768361359, Press = 30.2501911047616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -37.341273 -37.341273 -189.84888 -189.84888 295.0363 295.0363 733439.9 733439.9 45.570397 45.570397 15000 -30.0732 -30.0732 -178.8381 -178.8381 287.79579 287.79579 786280.47 786280.47 41.086388 41.086388 Loop time of 21.5927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.001 ns/day, 5.998 hours/ns, 46.312 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.843 | 20.843 | 20.843 | 0.0 | 96.53 Neigh | 0.22207 | 0.22207 | 0.22207 | 0.0 | 1.03 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32136 | 0.32136 | 0.32136 | 0.0 | 1.49 Other | | 0.05951 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6849 ave 6849 max 6849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495800 ave 495800 max 495800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495800 Ave neighs/atom = 123.95 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816385494761, Press = 30.4819033225036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30.0732 -30.0732 -178.8381 -178.8381 287.79579 287.79579 786280.47 786280.47 41.086388 41.086388 16000 -14.74893 -14.74893 -167.00982 -167.00982 294.55902 294.55902 851658.83 851658.83 43.1417 43.1417 Loop time of 20.2512 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.625 hours/ns, 49.380 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.59 | 19.59 | 19.59 | 0.0 | 96.74 Neigh | 0.25561 | 0.25561 | 0.25561 | 0.0 | 1.26 Comm | 0.085157 | 0.085157 | 0.085157 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30104 | 0.30104 | 0.30104 | 0.0 | 1.49 Other | | 0.01913 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6582 ave 6582 max 6582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462056 ave 462056 max 462056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462056 Ave neighs/atom = 115.514 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.693686926883, Press = 31.1667568423919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14.74893 -14.74893 -167.00982 -167.00982 294.55902 294.55902 851658.83 851658.83 43.1417 43.1417 17000 -5.3090113 -5.3090113 -156.82921 -156.82921 293.1261 293.1261 924859.62 924859.62 44.336134 44.336134 Loop time of 15.7147 on 1 procs for 1000 steps with 4000 atoms Performance: 5.498 ns/day, 4.365 hours/ns, 63.635 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.077 | 15.077 | 15.077 | 0.0 | 95.94 Neigh | 0.24779 | 0.24779 | 0.24779 | 0.0 | 1.58 Comm | 0.083582 | 0.083582 | 0.083582 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24682 | 0.24682 | 0.24682 | 0.0 | 1.57 Other | | 0.05915 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6339 ave 6339 max 6339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425048 ave 425048 max 425048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425048 Ave neighs/atom = 106.262 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.740426199796, Press = 31.7183695592544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5.3090113 -5.3090113 -156.82921 -156.82921 293.1261 293.1261 924859.62 924859.62 44.336134 44.336134 18000 8.0815083 8.0815083 -147.36225 -147.36225 300.71649 300.71649 1018191.3 1018191.3 45.500641 45.500641 Loop time of 19.9798 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.051 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.1 | 19.1 | 19.1 | 0.0 | 95.60 Neigh | 0.29391 | 0.29391 | 0.29391 | 0.0 | 1.47 Comm | 0.19307 | 0.19307 | 0.19307 | 0.0 | 0.97 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36333 | 0.36333 | 0.36333 | 0.0 | 1.82 Other | | 0.02909 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389420 ave 389420 max 389420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389420 Ave neighs/atom = 97.355 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76284629731, Press = 32.6946297004327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 8.0815083 8.0815083 -147.36225 -147.36225 300.71649 300.71649 1018191.3 1018191.3 45.500641 45.500641 19000 15.231431 15.231431 -136.16569 -136.16569 292.88799 292.88799 1130442.4 1130442.4 40.91574 40.91574 Loop time of 17.8478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.029 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.859 | 16.859 | 16.859 | 0.0 | 94.46 Neigh | 0.33172 | 0.33172 | 0.33172 | 0.0 | 1.86 Comm | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46495 | 0.46495 | 0.46495 | 0.0 | 2.61 Other | | 0.06949 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5778 ave 5778 max 5778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350842 ave 350842 max 350842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350842 Ave neighs/atom = 87.7105 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.742959816099, Press = 33.7371149697557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 15.231431 15.231431 -136.16569 -136.16569 292.88799 292.88799 1130442.4 1130442.4 40.91574 40.91574 20000 24.224833 24.224833 -125.78626 -125.78626 290.20664 290.20664 1259985.2 1259985.2 46.291055 46.291055 Loop time of 16.4088 on 1 procs for 1000 steps with 4000 atoms Performance: 5.265 ns/day, 4.558 hours/ns, 60.943 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.692 | 15.692 | 15.692 | 0.0 | 95.63 Neigh | 0.27482 | 0.27482 | 0.27482 | 0.0 | 1.67 Comm | 0.059947 | 0.059947 | 0.059947 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3034 | 0.3034 | 0.3034 | 0.0 | 1.85 Other | | 0.07882 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539 ave 5539 max 5539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318666 ave 318666 max 318666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318666 Ave neighs/atom = 79.6665 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.758830070404, Press = 34.529654885935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.45 | 9.45 | 9.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 24.224833 24.224833 -125.78626 -125.78626 290.20664 290.20664 1259985.2 1259985.2 46.291055 46.291055 21000 37.565698 37.565698 -113.57338 -113.57338 292.38879 292.38879 1419981.3 1419981.3 49.86217 49.86217 Loop time of 14.9525 on 1 procs for 1000 steps with 4000 atoms Performance: 5.778 ns/day, 4.153 hours/ns, 66.878 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.133 | 14.133 | 14.133 | 0.0 | 94.52 Neigh | 0.2891 | 0.2891 | 0.2891 | 0.0 | 1.93 Comm | 0.07823 | 0.07823 | 0.07823 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41351 | 0.41351 | 0.41351 | 0.0 | 2.77 Other | | 0.03831 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5268 ave 5268 max 5268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284582 ave 284582 max 284582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284582 Ave neighs/atom = 71.1455 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.787383488389, Press = 35.4469682024937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.45 | 9.45 | 9.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 37.565698 37.565698 -113.57338 -113.57338 292.38879 292.38879 1419981.3 1419981.3 49.86217 49.86217 22000 48.216694 48.216694 -102.72096 -102.72096 291.99913 291.99913 1609264.4 1609264.4 43.651038 43.651038 Loop time of 12.6365 on 1 procs for 1000 steps with 4000 atoms Performance: 6.837 ns/day, 3.510 hours/ns, 79.136 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.921 | 11.921 | 11.921 | 0.0 | 94.34 Neigh | 0.25642 | 0.25642 | 0.25642 | 0.0 | 2.03 Comm | 0.036517 | 0.036517 | 0.036517 | 0.0 | 0.29 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.40423 | 0.40423 | 0.40423 | 0.0 | 3.20 Other | | 0.01829 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5011 ave 5011 max 5011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253862 ave 253862 max 253862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253862 Ave neighs/atom = 63.4655 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822690301944, Press = 36.118521122983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.454 | 9.454 | 9.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 48.216694 48.216694 -102.72096 -102.72096 291.99913 291.99913 1609264.4 1609264.4 43.651038 43.651038 23000 60.073174 60.073174 -91.419697 -91.419697 293.07323 293.07323 1829803.4 1829803.4 43.266795 43.266795 Loop time of 11.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 7.554 ns/day, 3.177 hours/ns, 87.432 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 94.23 Neigh | 0.22162 | 0.22162 | 0.22162 | 0.0 | 1.94 Comm | 0.055553 | 0.055553 | 0.055553 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36547 | 0.36547 | 0.36547 | 0.0 | 3.20 Other | | 0.01784 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224384 ave 224384 max 224384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224384 Ave neighs/atom = 56.096 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840743921064, Press = 36.5657071600216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.454 | 9.454 | 9.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 60.073174 60.073174 -91.419697 -91.419697 293.07323 293.07323 1829803.4 1829803.4 43.266795 43.266795 24000 71.490547 71.490547 -80.774047 -80.774047 294.56618 294.56618 2110981.8 2110981.8 41.19232 41.19232 Loop time of 9.79037 on 1 procs for 1000 steps with 4000 atoms Performance: 8.825 ns/day, 2.720 hours/ns, 102.141 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2644 | 9.2644 | 9.2644 | 0.0 | 94.63 Neigh | 0.15304 | 0.15304 | 0.15304 | 0.0 | 1.56 Comm | 0.052907 | 0.052907 | 0.052907 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28244 | 0.28244 | 0.28244 | 0.0 | 2.88 Other | | 0.03751 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196954 ave 196954 max 196954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196954 Ave neighs/atom = 49.2385 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.853773719958, Press = 37.0881307106021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.458 | 9.458 | 9.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 71.490547 71.490547 -80.774047 -80.774047 294.56618 294.56618 2110981.8 2110981.8 41.19232 41.19232 25000 77.846883 77.846883 -72.06582 -72.06582 290.01629 290.01629 2431584 2431584 39.309836 39.309836 Loop time of 9.21813 on 1 procs for 1000 steps with 4000 atoms Performance: 9.373 ns/day, 2.561 hours/ns, 108.482 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5265 | 8.5265 | 8.5265 | 0.0 | 92.50 Neigh | 0.20089 | 0.20089 | 0.20089 | 0.0 | 2.18 Comm | 0.091465 | 0.091465 | 0.091465 | 0.0 | 0.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 4.14 Other | | 0.01746 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172882 ave 172882 max 172882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172882 Ave neighs/atom = 43.2205 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884044073847, Press = 37.2689720252906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.463 | 9.463 | 9.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 77.846883 77.846883 -72.06582 -72.06582 290.01629 290.01629 2431584 2431584 39.309836 39.309836 26000 85.924265 85.924265 -65.200254 -65.200254 292.36063 292.36063 2806996 2806996 37.333458 37.333458 Loop time of 8.0386 on 1 procs for 1000 steps with 4000 atoms Performance: 10.748 ns/day, 2.233 hours/ns, 124.400 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3774 | 7.3774 | 7.3774 | 0.0 | 91.77 Neigh | 0.25286 | 0.25286 | 0.25286 | 0.0 | 3.15 Comm | 0.029358 | 0.029358 | 0.029358 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34156 | 0.34156 | 0.34156 | 0.0 | 4.25 Other | | 0.03743 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3909 ave 3909 max 3909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150608 ave 150608 max 150608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150608 Ave neighs/atom = 37.652 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887475136294, Press = 37.2454732195128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.463 | 9.463 | 9.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 85.924265 85.924265 -65.200254 -65.200254 292.36063 292.36063 2806996 2806996 37.333458 37.333458 27000 95.111098 95.111098 -57.901823 -57.901823 296.01387 296.01387 3272783.5 3272783.5 34.897549 34.897549 Loop time of 7.07255 on 1 procs for 1000 steps with 4000 atoms Performance: 12.216 ns/day, 1.965 hours/ns, 141.392 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.453 | 6.453 | 6.453 | 0.0 | 91.24 Neigh | 0.22191 | 0.22191 | 0.22191 | 0.0 | 3.14 Comm | 0.068576 | 0.068576 | 0.068576 | 0.0 | 0.97 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31212 | 0.31212 | 0.31212 | 0.0 | 4.41 Other | | 0.0169 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130158 ave 130158 max 130158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130158 Ave neighs/atom = 32.5395 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8775052324, Press = 37.1885045692479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.469 | 9.469 | 9.469 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 95.111098 95.111098 -57.901823 -57.901823 296.01387 296.01387 3272783.5 3272783.5 34.897549 34.897549 28000 101.06365 101.06365 -50.516033 -50.516033 293.24118 293.24118 3822680.9 3822680.9 31.73102 31.73102 Loop time of 6.3274 on 1 procs for 1000 steps with 4000 atoms Performance: 13.655 ns/day, 1.758 hours/ns, 158.043 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7183 | 5.7183 | 5.7183 | 0.0 | 90.37 Neigh | 0.2438 | 0.2438 | 0.2438 | 0.0 | 3.85 Comm | 0.026569 | 0.026569 | 0.026569 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32237 | 0.32237 | 0.32237 | 0.0 | 5.09 Other | | 0.01634 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112584 ave 112584 max 112584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112584 Ave neighs/atom = 28.146 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887111425361, Press = 36.9674916006646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.474 | 9.474 | 9.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 101.06365 101.06365 -50.516033 -50.516033 293.24118 293.24118 3822680.9 3822680.9 31.73102 31.73102 29000 108.81619 108.81619 -43.239095 -43.239095 294.16127 294.16127 4480125.4 4480125.4 27.780294 27.780294 Loop time of 5.72854 on 1 procs for 1000 steps with 4000 atoms Performance: 15.082 ns/day, 1.591 hours/ns, 174.565 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1089 | 5.1089 | 5.1089 | 0.0 | 89.18 Neigh | 0.19183 | 0.19183 | 0.19183 | 0.0 | 3.35 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34592 | 0.34592 | 0.34592 | 0.0 | 6.04 Other | | 0.0566 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97396 ave 97396 max 97396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97396 Ave neighs/atom = 24.349 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857385443911, Press = 36.6352009953155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.481 | 9.481 | 9.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 108.81619 108.81619 -43.239095 -43.239095 294.16127 294.16127 4480125.4 4480125.4 27.780294 27.780294 30000 112.74981 112.74981 -38.022958 -38.022958 291.68013 291.68013 5252946.1 5252946.1 24.182502 24.182502 Loop time of 5.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 16.667 ns/day, 1.440 hours/ns, 192.908 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5833 | 4.5833 | 4.5833 | 0.0 | 88.42 Neigh | 0.28887 | 0.28887 | 0.28887 | 0.0 | 5.57 Comm | 0.04476 | 0.04476 | 0.04476 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23094 | 0.23094 | 0.23094 | 0.0 | 4.46 Other | | 0.03588 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3017 ave 3017 max 3017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83354 ave 83354 max 83354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83354 Ave neighs/atom = 20.8385 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869693863581, Press = 36.1801104135766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.488 | 9.488 | 9.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 112.74981 112.74981 -38.022958 -38.022958 291.68013 291.68013 5252946.1 5252946.1 24.182502 24.182502 31000 119.26202 119.26202 -34.006024 -34.006024 296.50743 296.50743 6182943.1 6182943.1 21.70888 21.70888 Loop time of 4.56461 on 1 procs for 1000 steps with 4000 atoms Performance: 18.928 ns/day, 1.268 hours/ns, 219.077 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0373 | 4.0373 | 4.0373 | 0.0 | 88.45 Neigh | 0.16687 | 0.16687 | 0.16687 | 0.0 | 3.66 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30181 | 0.30181 | 0.30181 | 0.0 | 6.61 Other | | 0.03578 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2834 ave 2834 max 2834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 17.7735 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884858940765, Press = 35.6638056351046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.495 | 9.495 | 9.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 119.26202 119.26202 -34.006024 -34.006024 296.50743 296.50743 6182943.1 6182943.1 21.70888 21.70888 32000 119.66418 119.66418 -29.097671 -29.097671 287.78988 287.78988 7280965.2 7280965.2 18.620356 18.620356 Loop time of 4.16744 on 1 procs for 1000 steps with 4000 atoms Performance: 20.732 ns/day, 1.158 hours/ns, 239.955 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5592 | 3.5592 | 3.5592 | 0.0 | 85.41 Neigh | 0.15192 | 0.15192 | 0.15192 | 0.0 | 3.65 Comm | 0.061718 | 0.061718 | 0.061718 | 0.0 | 1.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35903 | 0.35903 | 0.35903 | 0.0 | 8.62 Other | | 0.0355 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2680 ave 2680 max 2680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60620 ave 60620 max 60620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60620 Ave neighs/atom = 15.155 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906561207037, Press = 35.0747115511242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.503 | 9.503 | 9.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 119.66418 119.66418 -29.097671 -29.097671 287.78988 287.78988 7280965.2 7280965.2 18.620356 18.620356 33000 124.47004 124.47004 -25.536309 -25.536309 290.19745 290.19745 8591580.8 8591580.8 15.911612 15.911612 Loop time of 3.61877 on 1 procs for 1000 steps with 4000 atoms Performance: 23.876 ns/day, 1.005 hours/ns, 276.337 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0939 | 3.0939 | 3.0939 | 0.0 | 85.50 Neigh | 0.18147 | 0.18147 | 0.18147 | 0.0 | 5.01 Comm | 0.06097 | 0.06097 | 0.06097 | 0.0 | 1.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26716 | 0.26716 | 0.26716 | 0.0 | 7.38 Other | | 0.01525 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2538 ave 2538 max 2538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51440 ave 51440 max 51440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51440 Ave neighs/atom = 12.86 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.926464101634, Press = 34.4413472039967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.512 | 9.512 | 9.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 124.47004 124.47004 -25.536309 -25.536309 290.19745 290.19745 8591580.8 8591580.8 15.911612 15.911612 34000 129.65024 129.65024 -22.281974 -22.281974 293.92316 293.92316 10131798 10131798 13.501837 13.501837 Loop time of 3.66219 on 1 procs for 1000 steps with 4000 atoms Performance: 23.592 ns/day, 1.017 hours/ns, 273.061 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9975 | 2.9975 | 2.9975 | 0.0 | 81.85 Neigh | 0.12723 | 0.12723 | 0.12723 | 0.0 | 3.47 Comm | 0.060574 | 0.060574 | 0.060574 | 0.0 | 1.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4114 | 0.4114 | 0.4114 | 0.0 | 11.23 Other | | 0.06546 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43716 ave 43716 max 43716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43716 Ave neighs/atom = 10.929 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924911129147, Press = 33.7655261550678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.531 | 9.531 | 9.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 129.65024 129.65024 -22.281974 -22.281974 293.92316 293.92316 10131798 10131798 13.501837 13.501837 35000 131.69604 131.69604 -19.504793 -19.504793 292.50827 292.50827 11951621 11951621 11.892544 11.892544 Loop time of 3.43356 on 1 procs for 1000 steps with 4000 atoms Performance: 25.163 ns/day, 0.954 hours/ns, 291.243 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8392 | 2.8392 | 2.8392 | 0.0 | 82.69 Neigh | 0.18927 | 0.18927 | 0.18927 | 0.0 | 5.51 Comm | 0.059253 | 0.059253 | 0.059253 | 0.0 | 1.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31623 | 0.31623 | 0.31623 | 0.0 | 9.21 Other | | 0.02959 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37212 ave 37212 max 37212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37212 Ave neighs/atom = 9.303 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878726501205, Press = 33.0666479984518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.542 | 9.542 | 9.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 131.69604 131.69604 -19.504793 -19.504793 292.50827 292.50827 11951621 11951621 11.892544 11.892544 36000 134.51219 134.51219 -16.777298 -16.777298 292.67978 292.67978 14128278 14128278 10.085663 10.085663 Loop time of 2.54136 on 1 procs for 1000 steps with 4000 atoms Performance: 33.998 ns/day, 0.706 hours/ns, 393.491 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0404 | 2.0404 | 2.0404 | 0.0 | 80.29 Neigh | 0.16323 | 0.16323 | 0.16323 | 0.0 | 6.42 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30437 | 0.30437 | 0.30437 | 0.0 | 11.98 Other | | 0.01459 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2098 ave 2098 max 2098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31606 ave 31606 max 31606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31606 Ave neighs/atom = 7.9015 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844669041228, Press = 32.3615950809394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.565 | 9.565 | 9.565 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 134.51219 134.51219 -16.777298 -16.777298 292.67978 292.67978 14128278 14128278 10.085663 10.085663 37000 134.59709 134.59709 -14.069183 -14.069183 287.60498 287.60498 16704677 16704677 8.6546819 8.6546819 Loop time of 2.23512 on 1 procs for 1000 steps with 4000 atoms Performance: 38.656 ns/day, 0.621 hours/ns, 447.403 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6429 | 1.6429 | 1.6429 | 0.0 | 73.51 Neigh | 0.13781 | 0.13781 | 0.13781 | 0.0 | 6.17 Comm | 0.054948 | 0.054948 | 0.054948 | 0.0 | 2.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36421 | 0.36421 | 0.36421 | 0.0 | 16.29 Other | | 0.03517 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1967 ave 1967 max 1967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26748 ave 26748 max 26748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26748 Ave neighs/atom = 6.687 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.859099988034, Press = 31.6509904721141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.578 | 9.578 | 9.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 134.59709 134.59709 -14.069183 -14.069183 287.60498 287.60498 16704677 16704677 8.6546819 8.6546819 38000 138.70812 138.70812 -11.983887 -11.983887 291.5239 291.5239 19734871 19734871 7.3501067 7.3501067 Loop time of 2.22441 on 1 procs for 1000 steps with 4000 atoms Performance: 38.842 ns/day, 0.618 hours/ns, 449.558 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6221 | 1.6221 | 1.6221 | 0.0 | 72.92 Neigh | 0.082376 | 0.082376 | 0.082376 | 0.0 | 3.70 Comm | 0.047518 | 0.047518 | 0.047518 | 0.0 | 2.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43864 | 0.43864 | 0.43864 | 0.0 | 19.72 Other | | 0.03375 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1848 ave 1848 max 1848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22906 ave 22906 max 22906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22906 Ave neighs/atom = 5.7265 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.867271388027, Press = 30.9400298645227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.606 | 9.606 | 9.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 138.70812 138.70812 -11.983887 -11.983887 291.5239 291.5239 19734871 19734871 7.3501067 7.3501067 39000 141.65722 141.65722 -10.680661 -10.680661 294.70796 294.70796 23313679 23313679 6.655967 6.655967 Loop time of 1.08254 on 1 procs for 1000 steps with 4000 atoms Performance: 79.812 ns/day, 0.301 hours/ns, 923.752 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80706 | 0.80706 | 0.80706 | 0.0 | 74.55 Neigh | 0.080504 | 0.080504 | 0.080504 | 0.0 | 7.44 Comm | 0.016613 | 0.016613 | 0.016613 | 0.0 | 1.53 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 15.18 Other | | 0.01393 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1730 ave 1730 max 1730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 4.852 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.873234425391, Press = 30.2360337521369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.621 | 9.621 | 9.621 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 141.65722 141.65722 -10.680661 -10.680661 294.70796 294.70796 23313679 23313679 6.655967 6.655967 40000 142.78213 142.78213 -9.42208 -9.42208 294.44936 294.44936 27586156 27586156 5.5025887 5.5025887 Loop time of 2.04397 on 1 procs for 1000 steps with 4000 atoms Performance: 42.271 ns/day, 0.568 hours/ns, 489.244 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5088 | 1.5088 | 1.5088 | 0.0 | 73.82 Neigh | 0.086193 | 0.086193 | 0.086193 | 0.0 | 4.22 Comm | 0.016067 | 0.016067 | 0.016067 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39893 | 0.39893 | 0.39893 | 0.0 | 19.52 Other | | 0.03393 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16454 ave 16454 max 16454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16454 Ave neighs/atom = 4.1135 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.871904875384, Press = 29.5459780924736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.654 | 9.654 | 9.654 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 142.78213 142.78213 -9.42208 -9.42208 294.44936 294.44936 27586156 27586156 5.5025887 5.5025887 41000 144.41328 144.41328 -7.6330455 -7.6330455 294.14392 294.14392 32629796 32629796 4.7821757 4.7821757 Loop time of 1.96 on 1 procs for 1000 steps with 4000 atoms Performance: 44.082 ns/day, 0.544 hours/ns, 510.204 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4058 | 1.4058 | 1.4058 | 0.0 | 71.72 Neigh | 0.10029 | 0.10029 | 0.10029 | 0.0 | 5.12 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 1.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38337 | 0.38337 | 0.38337 | 0.0 | 19.56 Other | | 0.04495 | | | 2.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1513 ave 1513 max 1513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13800 Ave neighs/atom = 3.45 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.880646256394, Press = 28.8693123669956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.691 | 9.691 | 9.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 144.41328 144.41328 -7.6330455 -7.6330455 294.14392 294.14392 32629796 32629796 4.7821757 4.7821757 42000 148.34654 148.34654 -6.8336987 -6.8336987 300.20669 300.20669 38586950 38586950 4.1175901 4.1175901 Loop time of 1.95779 on 1 procs for 1000 steps with 4000 atoms Performance: 44.131 ns/day, 0.544 hours/ns, 510.780 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4173 | 1.4173 | 1.4173 | 0.0 | 72.39 Neigh | 0.097477 | 0.097477 | 0.097477 | 0.0 | 4.98 Comm | 0.014585 | 0.014585 | 0.014585 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41526 | 0.41526 | 0.41526 | 0.0 | 21.21 Other | | 0.01316 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1422 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11824 ave 11824 max 11824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11824 Ave neighs/atom = 2.956 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.886628624272, Press = 28.2085427120875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.731 | 9.731 | 9.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 148.34654 148.34654 -6.8336987 -6.8336987 300.20669 300.20669 38586950 38586950 4.1175901 4.1175901 43000 146.83456 146.83456 -6.0463877 -6.0463877 295.75856 295.75856 45625011 45625011 3.4757269 3.4757269 Loop time of 1.56104 on 1 procs for 1000 steps with 4000 atoms Performance: 55.348 ns/day, 0.434 hours/ns, 640.599 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9425 | 0.9425 | 0.9425 | 0.0 | 60.38 Neigh | 0.17892 | 0.17892 | 0.17892 | 0.0 | 11.46 Comm | 0.03383 | 0.03383 | 0.03383 | 0.0 | 2.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39302 | 0.39302 | 0.39302 | 0.0 | 25.18 Other | | 0.01274 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9980 ave 9980 max 9980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9980 Ave neighs/atom = 2.495 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.893099106355, Press = 27.5655139050805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.776 | 9.776 | 9.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 146.83456 146.83456 -6.0463877 -6.0463877 295.75856 295.75856 45625011 45625011 3.4757269 3.4757269 44000 143.97102 143.97102 -5.2300843 -5.2300843 288.63965 288.63965 53941987 53941987 2.8649861 2.8649861 Loop time of 1.46265 on 1 procs for 1000 steps with 4000 atoms Performance: 59.071 ns/day, 0.406 hours/ns, 683.690 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 71.69 Neigh | 0.095631 | 0.095631 | 0.095631 | 0.0 | 6.54 Comm | 0.033261 | 0.033261 | 0.033261 | 0.0 | 2.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25253 | 0.25253 | 0.25253 | 0.0 | 17.27 Other | | 0.03262 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1242 ave 1242 max 1242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8406 ave 8406 max 8406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8406 Ave neighs/atom = 2.1015 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.901955310834, Press = 26.9412789123488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.85 | 9.85 | 9.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 143.97102 143.97102 -5.2300843 -5.2300843 288.63965 288.63965 53941987 53941987 2.8649861 2.8649861 45000 145.99924 145.99924 -4.3502389 -4.3502389 290.86126 290.86126 63755732 63755732 2.4409072 2.4409072 Loop time of 1.56167 on 1 procs for 1000 steps with 4000 atoms Performance: 55.326 ns/day, 0.434 hours/ns, 640.342 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99107 | 0.99107 | 0.99107 | 0.0 | 63.46 Neigh | 0.17757 | 0.17757 | 0.17757 | 0.0 | 11.37 Comm | 0.032983 | 0.032983 | 0.032983 | 0.0 | 2.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34725 | 0.34725 | 0.34725 | 0.0 | 22.24 Other | | 0.01276 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1166 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7218 Ave neighs/atom = 1.8045 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9157221883, Press = 26.3364081303302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.905 | 9.905 | 9.905 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 145.99924 145.99924 -4.3502389 -4.3502389 290.86126 290.86126 63755732 63755732 2.4409072 2.4409072 46000 148.66581 148.66581 -3.7832662 -3.7832662 294.92308 294.92308 75307713 75307713 2.1139357 2.1139357 Loop time of 1.39467 on 1 procs for 1000 steps with 4000 atoms Performance: 61.950 ns/day, 0.387 hours/ns, 717.017 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8576 | 0.8576 | 0.8576 | 0.0 | 61.49 Neigh | 0.12611 | 0.12611 | 0.12611 | 0.0 | 9.04 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3861 | 0.3861 | 0.3861 | 0.0 | 27.68 Other | | 0.01243 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1108 ave 1108 max 1108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6146 Ave neighs/atom = 1.5365 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919111817601, Press = 25.7510124756796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.996 | 9.996 | 9.996 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 148.66581 148.66581 -3.7832662 -3.7832662 294.92308 294.92308 75307713 75307713 2.1139357 2.1139357 47000 149.09798 149.09798 -3.2034973 -3.2034973 294.63754 294.63754 88917401 88917401 1.7788709 1.7788709 Loop time of 1.41113 on 1 procs for 1000 steps with 4000 atoms Performance: 61.228 ns/day, 0.392 hours/ns, 708.652 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95995 | 0.95995 | 0.95995 | 0.0 | 68.03 Neigh | 0.090934 | 0.090934 | 0.090934 | 0.0 | 6.44 Comm | 0.01199 | 0.01199 | 0.01199 | 0.0 | 0.85 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31583 | 0.31583 | 0.31583 | 0.0 | 22.38 Other | | 0.03239 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1027 ave 1027 max 1027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5224 Ave neighs/atom = 1.306 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.923655258066, Press = 25.1852610165517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 149.09798 149.09798 -3.2034973 -3.2034973 294.63754 294.63754 88917401 88917401 1.7788709 1.7788709 48000 148.45341 148.45341 -2.7952805 -2.7952805 292.60086 292.60086 1.0495099e+08 1.0495099e+08 1.5046504 1.5046504 Loop time of 1.34781 on 1 procs for 1000 steps with 4000 atoms Performance: 64.104 ns/day, 0.374 hours/ns, 741.943 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81096 | 0.81096 | 0.81096 | 0.0 | 60.17 Neigh | 0.11195 | 0.11195 | 0.11195 | 0.0 | 8.31 Comm | 0.031971 | 0.031971 | 0.031971 | 0.0 | 2.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37988 | 0.37988 | 0.37988 | 0.0 | 28.19 Other | | 0.01302 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4418 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4418 Ave neighs/atom = 1.1045 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.934493036935, Press = 24.6390112924953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.17 | 10.17 | 10.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 148.45341 148.45341 -2.7952805 -2.7952805 292.60086 292.60086 1.0495099e+08 1.0495099e+08 1.5046504 1.5046504 49000 147.60887 147.60887 -2.4453437 -2.4453437 290.29005 290.29005 1.2390881e+08 1.2390881e+08 1.2776248 1.2776248 Loop time of 1.25621 on 1 procs for 1000 steps with 4000 atoms Performance: 68.778 ns/day, 0.349 hours/ns, 796.043 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71101 | 0.71101 | 0.71101 | 0.0 | 56.60 Neigh | 0.082692 | 0.082692 | 0.082692 | 0.0 | 6.58 Comm | 0.011401 | 0.011401 | 0.011401 | 0.0 | 0.91 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38939 | 0.38939 | 0.38939 | 0.0 | 31.00 Other | | 0.06169 | | | 4.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3746 Ave neighs/atom = 0.9365 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944367157872, Press = 24.1121188377588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 147.60887 147.60887 -2.4453437 -2.4453437 290.29005 290.29005 1.2390881e+08 1.2390881e+08 1.2776248 1.2776248 50000 146.01169 146.01169 -2.1081861 -2.1081861 286.54795 286.54795 1.461484e+08 1.461484e+08 1.060974 1.060974 Loop time of 1.16097 on 1 procs for 1000 steps with 4000 atoms Performance: 74.421 ns/day, 0.322 hours/ns, 861.350 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76751 | 0.76751 | 0.76751 | 0.0 | 66.11 Neigh | 0.1262 | 0.1262 | 0.1262 | 0.0 | 10.87 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 0.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22395 | 0.22395 | 0.22395 | 0.0 | 19.29 Other | | 0.03185 | | | 2.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3184 Ave neighs/atom = 0.796 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.945605476466, Press = 23.6037436782056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 146.01169 146.01169 -2.1081861 -2.1081861 286.54795 286.54795 1.461484e+08 1.461484e+08 1.060974 1.060974 51000 148.02272 148.02272 -1.9358268 -1.9358268 290.10498 290.10498 1.7229587e+08 1.7229587e+08 0.91693746 0.91693746 Loop time of 1.09795 on 1 procs for 1000 steps with 4000 atoms Performance: 78.692 ns/day, 0.305 hours/ns, 910.791 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5351 | 0.5351 | 0.5351 | 0.0 | 48.74 Neigh | 0.12914 | 0.12914 | 0.12914 | 0.0 | 11.76 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 2.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39219 | 0.39219 | 0.39219 | 0.0 | 35.72 Other | | 0.01099 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724 Ave neighs/atom = 0.681 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942897973814, Press = 23.1135629531458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.63 | 10.63 | 10.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 148.02272 148.02272 -1.9358268 -1.9358268 290.10498 290.10498 1.7229587e+08 1.7229587e+08 0.91693746 0.91693746 52000 146.89473 146.89473 -1.647248 -1.647248 287.36453 287.36453 2.0314459e+08 2.0314459e+08 0.77305696 0.77305696 Loop time of 0.798972 on 1 procs for 1000 steps with 4000 atoms Performance: 108.139 ns/day, 0.222 hours/ns, 1251.608 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50086 | 0.50086 | 0.50086 | 0.0 | 62.69 Neigh | 0.075479 | 0.075479 | 0.075479 | 0.0 | 9.45 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 1.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20057 | 0.20057 | 0.20057 | 0.0 | 25.10 Other | | 0.01133 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2360 Ave neighs/atom = 0.59 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.954731565137, Press = 22.6410553789849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 146.89473 146.89473 -1.647248 -1.647248 287.36453 287.36453 2.0314459e+08 2.0314459e+08 0.77305696 0.77305696 53000 150.04682 150.04682 -1.3573478 -1.3573478 292.90164 292.90164 2.3900402e+08 2.3900402e+08 0.66679132 0.66679132 Loop time of 0.942401 on 1 procs for 1000 steps with 4000 atoms Performance: 91.681 ns/day, 0.262 hours/ns, 1061.119 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49454 | 0.49454 | 0.49454 | 0.0 | 52.48 Neigh | 0.10827 | 0.10827 | 0.10827 | 0.0 | 11.49 Comm | 0.070525 | 0.070525 | 0.070525 | 0.0 | 7.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25823 | 0.25823 | 0.25823 | 0.0 | 27.40 Other | | 0.01081 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 730 ave 730 max 730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2048 Ave neighs/atom = 0.512 Neighbor list builds = 54 Dangerous builds = 0 if "${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 239004019.139681 A^3 has become larger than 231910452.548941 A^3. Aborting calculation. Total wall time: 0:12:47