# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619543239474297*${_u_distance} variable latticeconst_converted equal 3.619543239474297*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6195432394743 Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1954 36.1954 36.1954) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478983 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Cu Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 comm_modify cutoff 12.7 mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47419.9735477295 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47419.9735477295*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47419.9735477295 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.05 | 18.05 | 18.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13720.748 -13720.748 -13892.957 -13892.957 333.15 333.15 47419.974 47419.974 -1083.8508 -1083.8508 1000 -13536.681 -13536.681 -13717.023 -13717.023 348.8838 348.8838 47497.259 47497.259 576.61958 576.61958 Loop time of 576.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.006 hours/ns, 1.736 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 575.3 | 575.3 | 575.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21818 | 0.21818 | 0.21818 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45723 | 0.45723 | 0.45723 | 0.0 | 0.08 Other | | 0.04668 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13536.681 -13536.681 -13717.023 -13717.023 348.8838 348.8838 47497.259 47497.259 576.61958 576.61958 2000 -13549.152 -13549.152 -13719.526 -13719.526 329.59929 329.59929 47428.419 47428.419 2437.8468 2437.8468 Loop time of 597.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.965 hours/ns, 1.674 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.91 | 596.91 | 596.91 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21617 | 0.21617 | 0.21617 | 0.0 | 0.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32616 | 0.32616 | 0.32616 | 0.0 | 0.05 Other | | 0.02622 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16178 ave 16178 max 16178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509554 ave 509554 max 509554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509554 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13549.152 -13549.152 -13719.526 -13719.526 329.59929 329.59929 47428.419 47428.419 2437.8468 2437.8468 3000 -13541.506 -13541.506 -13718.607 -13718.607 342.61517 342.61517 47540.896 47540.896 -732.24934 -732.24934 Loop time of 608.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.157 hours/ns, 1.642 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 608.32 | 608.32 | 608.32 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19486 | 0.19486 | 0.19486 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40624 | 0.40624 | 0.40624 | 0.0 | 0.07 Other | | 0.04587 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16175 ave 16175 max 16175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509930 ave 509930 max 509930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509930 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13541.506 -13541.506 -13718.607 -13718.607 342.61517 342.61517 47540.896 47540.896 -732.24934 -732.24934 4000 -13547.795 -13547.795 -13716.357 -13716.357 326.09396 326.09396 47570.346 47570.346 -1787.4296 -1787.4296 Loop time of 599.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.539 hours/ns, 1.668 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.1 | 599.1 | 599.1 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2579 | 0.2579 | 0.2579 | 0.0 | 0.04 Other | | 0.02588 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16012 ave 16012 max 16012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508454 ave 508454 max 508454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508454 Ave neighs/atom = 127.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13547.795 -13547.795 -13716.357 -13716.357 326.09396 326.09396 47570.346 47570.346 -1787.4296 -1787.4296 5000 -13544.081 -13544.081 -13715.799 -13715.799 332.19995 332.19995 47513.97 47513.97 -6.4023668 -6.4023668 Loop time of 680.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.084 hours/ns, 1.469 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 680.22 | 680.22 | 680.22 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.02 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.25814 | 0.25814 | 0.25814 | 0.0 | 0.04 Other | | 0.06567 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15829 ave 15829 max 15829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507854 ave 507854 max 507854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507854 Ave neighs/atom = 126.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.607943100261, Press = -967.897973542168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13544.081 -13544.081 -13715.799 -13715.799 332.19995 332.19995 47513.97 47513.97 -6.4023668 -6.4023668 6000 -13543.522 -13543.522 -13717.781 -13717.781 337.11558 337.11558 47458.04 47458.04 1672.1636 1672.1636 Loop time of 673.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.109 hours/ns, 1.485 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 672.96 | 672.96 | 672.96 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19329 | 0.19329 | 0.19329 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3916 | 0.3916 | 0.3916 | 0.0 | 0.06 Other | | 0.04579 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16109 ave 16109 max 16109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507962 ave 507962 max 507962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507962 Ave neighs/atom = 126.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.483432049916, Press = -35.7281259881479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13543.522 -13543.522 -13717.781 -13717.781 337.11558 337.11558 47458.04 47458.04 1672.1636 1672.1636 7000 -13547.483 -13547.483 -13721.118 -13721.118 335.90727 335.90727 47511.042 47511.042 27.778523 27.778523 Loop time of 655.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.154 hours/ns, 1.525 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.11 | 655.11 | 655.11 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39229 | 0.39229 | 0.39229 | 0.0 | 0.06 Other | | 0.06588 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509430 ave 509430 max 509430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509430 Ave neighs/atom = 127.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229311537728, Press = -1.05537257806624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.01 | 18.01 | 18.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13547.483 -13547.483 -13721.118 -13721.118 335.90727 335.90727 47511.042 47511.042 27.778523 27.778523 8000 -13543.001 -13543.001 -13716.823 -13716.823 336.26964 336.26964 47553.844 47553.844 -1118.2954 -1118.2954 Loop time of 648.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.270 hours/ns, 1.541 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 648.09 | 648.09 | 648.09 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28629 | 0.28629 | 0.28629 | 0.0 | 0.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.50676 | 0.50676 | 0.50676 | 0.0 | 0.08 Other | | 0.08599 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16076 ave 16076 max 16076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509226 ave 509226 max 509226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509226 Ave neighs/atom = 127.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250561713919, Press = -15.7652032623069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13543.001 -13543.001 -13716.823 -13716.823 336.26964 336.26964 47553.844 47553.844 -1118.2954 -1118.2954 9000 -13543.055 -13543.055 -13716.873 -13716.873 336.2613 336.2613 47521.016 47521.016 -162.13568 -162.13568 Loop time of 743.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.596 hours/ns, 1.345 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 742.93 | 742.93 | 742.93 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24404 | 0.24404 | 0.24404 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48194 | 0.48194 | 0.48194 | 0.0 | 0.06 Other | | 0.08561 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15881 ave 15881 max 15881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507910 ave 507910 max 507910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507910 Ave neighs/atom = 126.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.051014480758, Press = -16.0646324291034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13543.055 -13543.055 -13716.873 -13716.873 336.2613 336.2613 47521.016 47521.016 -162.13568 -162.13568 10000 -13546.409 -13546.409 -13719.77 -13719.77 335.37812 335.37812 47493.924 47493.924 569.43759 569.43759 Loop time of 799.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.108 ns/day, 222.204 hours/ns, 1.250 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 798.98 | 798.98 | 798.98 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34747 | 0.34747 | 0.34747 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52423 | 0.52423 | 0.52423 | 0.0 | 0.07 Other | | 0.08574 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15968 ave 15968 max 15968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508180 ave 508180 max 508180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508180 Ave neighs/atom = 127.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376797461695, Press = -11.1579971413571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13546.409 -13546.409 -13719.77 -13719.77 335.37812 335.37812 47493.924 47493.924 569.43759 569.43759 11000 -13546.796 -13546.796 -13717.229 -13717.229 329.71411 329.71411 47506.227 47506.227 166.11186 166.11186 Loop time of 786.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 218.352 hours/ns, 1.272 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 785.41 | 785.41 | 785.41 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15599 | 0.15599 | 0.15599 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43743 | 0.43743 | 0.43743 | 0.0 | 0.06 Other | | 0.06606 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16139 ave 16139 max 16139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509380 ave 509380 max 509380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509380 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.626286540745, Press = -6.44866780738859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13546.796 -13546.796 -13717.229 -13717.229 329.71411 329.71411 47506.227 47506.227 166.11186 166.11186 12000 -13541.043 -13541.043 -13713.548 -13713.548 333.72136 333.72136 47532.826 47532.826 -515.59926 -515.59926 Loop time of 755.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 209.929 hours/ns, 1.323 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 754.92 | 754.92 | 754.92 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25842 | 0.25842 | 0.25842 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4963 | 0.4963 | 0.4963 | 0.0 | 0.07 Other | | 0.06565 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16013 ave 16013 max 16013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508882 ave 508882 max 508882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508882 Ave neighs/atom = 127.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.893298117812, Press = -5.85311795104471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13541.043 -13541.043 -13713.548 -13713.548 333.72136 333.72136 47532.826 47532.826 -515.59926 -515.59926 13000 -13548.413 -13548.413 -13720.511 -13720.511 332.93422 332.93422 47542.643 47542.643 -932.24204 -932.24204 Loop time of 673.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.113 hours/ns, 1.485 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 672.92 | 672.92 | 672.92 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43062 | 0.43062 | 0.43062 | 0.0 | 0.06 Other | | 0.08573 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16049 ave 16049 max 16049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507724 ave 507724 max 507724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.869440714118, Press = -10.4679226091675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13548.413 -13548.413 -13720.511 -13720.511 332.93422 332.93422 47542.643 47542.643 -932.24204 -932.24204 14000 -13543.856 -13543.856 -13717 -13717 334.95988 334.95988 47469.005 47469.005 1326.3881 1326.3881 Loop time of 648.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.073 hours/ns, 1.543 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 647.71 | 647.71 | 647.71 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18464 | 0.18464 | 0.18464 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32808 | 0.32808 | 0.32808 | 0.0 | 0.05 Other | | 0.0458 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15972 ave 15972 max 15972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508480 ave 508480 max 508480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508480 Ave neighs/atom = 127.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.921982580288, Press = -9.91682773474914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13543.856 -13543.856 -13717 -13717 334.95988 334.95988 47469.005 47469.005 1326.3881 1326.3881 15000 -13549.225 -13549.225 -13716.715 -13716.715 324.02066 324.02066 47444.433 47444.433 1942.3453 1942.3453 Loop time of 588.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.532 hours/ns, 1.699 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.15 | 588.15 | 588.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35112 | 0.35112 | 0.35112 | 0.0 | 0.06 Other | | 0.05614 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16042 ave 16042 max 16042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509320 ave 509320 max 509320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509320 Ave neighs/atom = 127.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.964775788903, Press = -0.209494378427463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13549.225 -13549.225 -13716.715 -13716.715 324.02066 324.02066 47444.433 47444.433 1942.3453 1942.3453 16000 -13543.833 -13543.833 -13717.2 -13717.2 335.39059 335.39059 47544.111 47544.111 -927.02877 -927.02877 Loop time of 634.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.254 hours/ns, 1.576 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 633.92 | 633.92 | 633.92 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21894 | 0.21894 | 0.21894 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31206 | 0.31206 | 0.31206 | 0.0 | 0.05 Other | | 0.06556 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16167 ave 16167 max 16167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509540 ave 509540 max 509540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509540 Ave neighs/atom = 127.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.873620099259, Press = -1.53644650652285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13543.833 -13543.833 -13717.2 -13717.2 335.39059 335.39059 47544.111 47544.111 -927.02877 -927.02877 17000 -13547.812 -13547.812 -13724.714 -13724.714 342.2302 342.2302 47527.415 47527.415 -500.37698 -500.37698 Loop time of 655.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.216 hours/ns, 1.524 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.16 | 655.16 | 655.16 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24472 | 0.24472 | 0.24472 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49201 | 0.49201 | 0.49201 | 0.0 | 0.08 Other | | 0.08144 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15903 ave 15903 max 15903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508768 ave 508768 max 508768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508768 Ave neighs/atom = 127.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.614317015406, Press = -5.13572260407998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13547.812 -13547.812 -13724.714 -13724.714 342.2302 342.2302 47527.415 47527.415 -500.37698 -500.37698 18000 -13538.435 -13538.435 -13712.798 -13712.798 337.31728 337.31728 47505.537 47505.537 344.1551 344.1551 Loop time of 585.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.539 hours/ns, 1.709 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 584.47 | 584.47 | 584.47 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23401 | 0.23401 | 0.23401 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37182 | 0.37182 | 0.37182 | 0.0 | 0.06 Other | | 0.06562 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16018 ave 16018 max 16018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509954 ave 509954 max 509954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509954 Ave neighs/atom = 127.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.625611983158, Press = -5.05544429978579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13538.435 -13538.435 -13712.798 -13712.798 337.31728 337.31728 47505.537 47505.537 344.1551 344.1551 19000 -13548.55 -13548.55 -13718.921 -13718.921 329.59572 329.59572 47483.801 47483.801 736.47704 736.47704 Loop time of 720.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.184 hours/ns, 1.388 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 719.81 | 719.81 | 719.81 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2443 | 0.2443 | 0.2443 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56378 | 0.56378 | 0.56378 | 0.0 | 0.08 Other | | 0.04608 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15945 ave 15945 max 15945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508448 ave 508448 max 508448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508448 Ave neighs/atom = 127.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.707164645653, Press = -2.83141492328436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13548.55 -13548.55 -13718.921 -13718.921 329.59572 329.59572 47483.801 47483.801 736.47704 736.47704 20000 -13538.607 -13538.607 -13711.226 -13711.226 333.94324 333.94324 47538.595 47538.595 -626.80254 -626.80254 Loop time of 695.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 193.235 hours/ns, 1.438 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 694.9 | 694.9 | 694.9 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26693 | 0.26693 | 0.26693 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41305 | 0.41305 | 0.41305 | 0.0 | 0.06 Other | | 0.06592 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16156 ave 16156 max 16156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509610 ave 509610 max 509610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509610 Ave neighs/atom = 127.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.733119924957, Press = -1.17522120268783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13538.607 -13538.607 -13711.226 -13711.226 333.94324 333.94324 47538.595 47538.595 -626.80254 -626.80254 21000 -13548.141 -13548.141 -13718.627 -13718.627 329.81639 329.81639 47567.402 47567.402 -1617.1107 -1617.1107 Loop time of 545.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 151.566 hours/ns, 1.833 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.17 | 545.17 | 545.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28408 | 0.28408 | 0.28408 | 0.0 | 0.05 Other | | 0.04577 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16085 ave 16085 max 16085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507720 ave 507720 max 507720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507720 Ave neighs/atom = 126.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.784376923443, Press = -4.71257368205123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13548.141 -13548.141 -13718.627 -13718.627 329.81639 329.81639 47567.402 47567.402 -1617.1107 -1617.1107 22000 -13541.884 -13541.884 -13714.428 -13714.428 333.79799 333.79799 47497.826 47497.826 572.69804 572.69804 Loop time of 714.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.550 hours/ns, 1.399 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 713.95 | 713.95 | 713.95 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30552 | 0.30552 | 0.30552 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4773 | 0.4773 | 0.4773 | 0.0 | 0.07 Other | | 0.04601 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15915 ave 15915 max 15915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507754 ave 507754 max 507754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507754 Ave neighs/atom = 126.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.813337979333, Press = -5.7989160052961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13541.884 -13541.884 -13714.428 -13714.428 333.79799 333.79799 47497.826 47497.826 572.69804 572.69804 23000 -13547.135 -13547.135 -13716.735 -13716.735 328.10341 328.10341 47456.806 47456.806 1649.6173 1649.6173 Loop time of 777.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 215.888 hours/ns, 1.287 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 776.41 | 776.41 | 776.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27655 | 0.27655 | 0.27655 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44723 | 0.44723 | 0.44723 | 0.0 | 0.06 Other | | 0.06613 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15964 ave 15964 max 15964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508168 ave 508168 max 508168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508168 Ave neighs/atom = 127.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.834431505522, Press = -1.77172583237859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13547.135 -13547.135 -13716.735 -13716.735 328.10341 328.10341 47456.806 47456.806 1649.6173 1649.6173 24000 -13542.759 -13542.759 -13718.58 -13718.58 340.13857 340.13857 47537.265 47537.265 -634.69081 -634.69081 Loop time of 877.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.098 ns/day, 243.656 hours/ns, 1.140 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 876.21 | 876.21 | 876.21 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31768 | 0.31768 | 0.31768 | 0.0 | 0.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.56589 | 0.56589 | 0.56589 | 0.0 | 0.06 Other | | 0.06322 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16020 ave 16020 max 16020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508916 ave 508916 max 508916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508916 Ave neighs/atom = 127.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.787879445203, Press = -0.674175445516127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13542.759 -13542.759 -13718.58 -13718.58 340.13857 340.13857 47537.265 47537.265 -634.69081 -634.69081 25000 -13551.903 -13551.903 -13719.416 -13719.416 324.06529 324.06529 47549.602 47549.602 -1251.9317 -1251.9317 Loop time of 761.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 211.618 hours/ns, 1.313 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 761.24 | 761.24 | 761.24 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19728 | 0.19728 | 0.19728 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3468 | 0.3468 | 0.3468 | 0.0 | 0.05 Other | | 0.04621 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16017 ave 16017 max 16017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508024 ave 508024 max 508024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508024 Ave neighs/atom = 127.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.6667005986, Press = -3.39444049766076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13551.903 -13551.903 -13719.416 -13719.416 324.06529 324.06529 47549.602 47549.602 -1251.9317 -1251.9317 26000 -13549.46 -13549.46 -13720.729 -13720.729 331.33173 331.33173 47502.78 47502.78 234.25239 234.25239 Loop time of 727.431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.064 hours/ns, 1.375 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 726.68 | 726.68 | 726.68 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24227 | 0.24227 | 0.24227 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48429 | 0.48429 | 0.48429 | 0.0 | 0.07 Other | | 0.02618 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16093 ave 16093 max 16093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508660 ave 508660 max 508660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508660 Ave neighs/atom = 127.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.626409659603, Press = -3.85713535781969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13549.46 -13549.46 -13720.729 -13720.729 331.33173 331.33173 47502.78 47502.78 234.25239 234.25239 27000 -13545.289 -13545.289 -13718.957 -13718.957 335.97205 335.97205 47484.387 47484.387 912.69548 912.69548 Loop time of 708.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.698 hours/ns, 1.412 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 707.49 | 707.49 | 707.49 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18897 | 0.18897 | 0.18897 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36407 | 0.36407 | 0.36407 | 0.0 | 0.05 Other | | 0.06612 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16129 ave 16129 max 16129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509378 ave 509378 max 509378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509378 Ave neighs/atom = 127.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.650109486375, Press = -2.32713096265353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13545.289 -13545.289 -13718.957 -13718.957 335.97205 335.97205 47484.387 47484.387 912.69548 912.69548 28000 -13541.819 -13541.819 -13714.189 -13714.189 333.46276 333.46276 47527.941 47527.941 -335.09118 -335.09118 Loop time of 670.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.365 hours/ns, 1.491 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.22 | 670.22 | 670.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46527 | 0.46527 | 0.46527 | 0.0 | 0.07 Other | | 0.06628 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16017 ave 16017 max 16017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508706 ave 508706 max 508706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508706 Ave neighs/atom = 127.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.662492047954, Press = -0.493841577597984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13541.819 -13541.819 -13714.189 -13714.189 333.46276 333.46276 47527.941 47527.941 -335.09118 -335.09118 29000 -13546.38 -13546.38 -13717.535 -13717.535 331.11106 331.11106 47604.872 47604.872 -2744.2021 -2744.2021 Loop time of 641.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.111 hours/ns, 1.560 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 640.6 | 640.6 | 640.6 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20604 | 0.20604 | 0.20604 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34453 | 0.34453 | 0.34453 | 0.0 | 0.05 Other | | 0.04641 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15952 ave 15952 max 15952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507826 ave 507826 max 507826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507826 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.735464796047, Press = -3.29927814341084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13546.38 -13546.38 -13717.535 -13717.535 331.11106 331.11106 47604.872 47604.872 -2744.2021 -2744.2021 30000 -13543.813 -13543.813 -13717.345 -13717.345 335.7079 335.7079 47510.405 47510.405 159.98069 159.98069 Loop time of 552.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.156 ns/day, 153.546 hours/ns, 1.809 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 552.18 | 552.18 | 552.18 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17587 | 0.17587 | 0.17587 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38332 | 0.38332 | 0.38332 | 0.0 | 0.07 Other | | 0.02645 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15949 ave 15949 max 15949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506844 ave 506844 max 506844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506844 Ave neighs/atom = 126.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.759536234812, Press = -4.68118188627599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13543.813 -13543.813 -13717.345 -13717.345 335.7079 335.7079 47510.405 47510.405 159.98069 159.98069 31000 -13549.814 -13549.814 -13720.687 -13720.687 330.56546 330.56546 47469.156 47469.156 1295.8933 1295.8933 Loop time of 528.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.730 hours/ns, 1.893 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.64 | 527.64 | 527.64 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21732 | 0.21732 | 0.21732 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34472 | 0.34472 | 0.34472 | 0.0 | 0.07 Other | | 0.02614 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16152 ave 16152 max 16152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508440 ave 508440 max 508440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508440 Ave neighs/atom = 127.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.730192829851, Press = -1.71262042422089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13549.814 -13549.814 -13720.687 -13720.687 330.56546 330.56546 47469.156 47469.156 1295.8933 1295.8933 32000 -13545.81 -13545.81 -13716.916 -13716.916 331.01629 331.01629 47521.647 47521.647 -212.33844 -212.33844 Loop time of 629.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.768 hours/ns, 1.589 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 628.47 | 628.47 | 628.47 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2891 | 0.2891 | 0.2891 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34394 | 0.34394 | 0.34394 | 0.0 | 0.05 Other | | 0.06621 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16086 ave 16086 max 16086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509302 ave 509302 max 509302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509302 Ave neighs/atom = 127.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.680988503264, Press = -0.877886940170747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13545.81 -13545.81 -13716.916 -13716.916 331.01629 331.01629 47521.647 47521.647 -212.33844 -212.33844 33000 -13547.742 -13547.742 -13717.637 -13717.637 328.67429 328.67429 47554.255 47554.255 -1243.0443 -1243.0443 Loop time of 674.535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.371 hours/ns, 1.483 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 673.74 | 673.74 | 673.74 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28653 | 0.28653 | 0.28653 | 0.0 | 0.04 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.4261 | 0.4261 | 0.4261 | 0.0 | 0.06 Other | | 0.08641 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15936 ave 15936 max 15936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508208 ave 508208 max 508208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508208 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.585735901592, Press = -2.36080859066422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13547.742 -13547.742 -13717.637 -13717.637 328.67429 328.67429 47554.255 47554.255 -1243.0443 -1243.0443 34000 -13543.338 -13543.338 -13714.667 -13714.667 331.44665 331.44665 47506.947 47506.947 251.23112 251.23112 Loop time of 604.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 167.782 hours/ns, 1.656 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.27 | 603.27 | 603.27 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31744 | 0.31744 | 0.31744 | 0.0 | 0.05 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.36363 | 0.36363 | 0.36363 | 0.0 | 0.06 Other | | 0.06599 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15981 ave 15981 max 15981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508086 ave 508086 max 508086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508086 Ave neighs/atom = 127.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.506263030756, Press = -3.78061247165141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13543.338 -13543.338 -13714.667 -13714.667 331.44665 331.44665 47506.947 47506.947 251.23112 251.23112 35000 -13548.451 -13548.451 -13719.263 -13719.263 330.44598 330.44598 47421.588 47421.588 2698.1122 2698.1122 Loop time of 516.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.400 hours/ns, 1.937 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.64 | 515.64 | 515.64 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17648 | 0.17648 | 0.17648 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.374 | 0.374 | 0.374 | 0.0 | 0.07 Other | | 0.04613 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16053 ave 16053 max 16053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508196 ave 508196 max 508196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508196 Ave neighs/atom = 127.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.480177588482, Press = -1.12547837184949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13548.451 -13548.451 -13719.263 -13719.263 330.44598 330.44598 47421.588 47421.588 2698.1122 2698.1122 36000 -13544.382 -13544.382 -13718.812 -13718.812 337.44817 337.44817 47523.815 47523.815 -325.02886 -325.02886 Loop time of 656.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.255 hours/ns, 1.524 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.21 | 655.21 | 655.21 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34991 | 0.34991 | 0.34991 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5093 | 0.5093 | 0.5093 | 0.0 | 0.08 Other | | 0.04635 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16248 ave 16248 max 16248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510276 ave 510276 max 510276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510276 Ave neighs/atom = 127.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479471154779, Press = 0.356132394983027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13544.382 -13544.382 -13718.812 -13718.812 337.44817 337.44817 47523.815 47523.815 -325.02886 -325.02886 37000 -13542.56 -13542.56 -13716.856 -13716.856 337.18646 337.18646 47553.153 47553.153 -1132.0512 -1132.0512 Loop time of 801.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.108 ns/day, 222.525 hours/ns, 1.248 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 800.42 | 800.42 | 800.42 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23851 | 0.23851 | 0.23851 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36406 | 0.36406 | 0.36406 | 0.0 | 0.05 Other | | 0.06583 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16024 ave 16024 max 16024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508826 ave 508826 max 508826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508826 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.469814715178, Press = -1.72631889683065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13542.56 -13542.56 -13716.856 -13716.856 337.18646 337.18646 47553.153 47553.153 -1132.0512 -1132.0512 38000 -13548.091 -13548.091 -13720.575 -13720.575 333.68297 333.68297 47506.648 47506.648 176.39221 176.39221 Loop time of 783.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 217.601 hours/ns, 1.277 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 782.54 | 782.54 | 782.54 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27473 | 0.27473 | 0.27473 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4432 | 0.4432 | 0.4432 | 0.0 | 0.06 Other | | 0.1062 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15906 ave 15906 max 15906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508302 ave 508302 max 508302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508302 Ave neighs/atom = 127.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.490605295243, Press = -2.191629943097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13548.091 -13548.091 -13720.575 -13720.575 333.68297 333.68297 47506.648 47506.648 176.39221 176.39221 39000 -13540.754 -13540.754 -13717.177 -13717.177 341.30194 341.30194 47490.227 47490.227 805.44545 805.44545 Loop time of 686.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.741 hours/ns, 1.456 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 685.75 | 685.75 | 685.75 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46805 | 0.46805 | 0.46805 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40499 | 0.40499 | 0.40499 | 0.0 | 0.06 Other | | 0.04689 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15981 ave 15981 max 15981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508702 ave 508702 max 508702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508702 Ave neighs/atom = 127.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.535548502162, Press = -1.2950708942388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13540.754 -13540.754 -13717.177 -13717.177 341.30194 341.30194 47490.227 47490.227 805.44545 805.44545 40000 -13548.144 -13548.144 -13717.152 -13717.152 326.95637 326.95637 47530.272 47530.272 -548.66451 -548.66451 Loop time of 611.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 169.955 hours/ns, 1.634 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 611.29 | 611.29 | 611.29 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15799 | 0.15799 | 0.15799 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34539 | 0.34539 | 0.34539 | 0.0 | 0.06 Other | | 0.04679 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16022 ave 16022 max 16022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508882 ave 508882 max 508882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508882 Ave neighs/atom = 127.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.566295001335, Press = 0.2877332563658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13548.144 -13548.144 -13717.152 -13717.152 326.95637 326.95637 47530.272 47530.272 -548.66451 -548.66451 41000 -13539.921 -13539.921 -13716.584 -13716.584 341.76793 341.76793 47610.195 47610.195 -2775.2277 -2775.2277 Loop time of 685.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.392 hours/ns, 1.459 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 684.78 | 684.78 | 684.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19836 | 0.19836 | 0.19836 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38276 | 0.38276 | 0.38276 | 0.0 | 0.06 Other | | 0.04688 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16007 ave 16007 max 16007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508346 ave 508346 max 508346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508346 Ave neighs/atom = 127.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.597576200952, Press = -2.20869858273344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13539.921 -13539.921 -13716.584 -13716.584 341.76793 341.76793 47610.195 47610.195 -2775.2277 -2775.2277 42000 -13545.033 -13545.033 -13715.633 -13715.633 330.03617 330.03617 47505.79 47505.79 235.0877 235.0877 Loop time of 682.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.686 hours/ns, 1.464 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 682.22 | 682.22 | 682.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21584 | 0.21584 | 0.21584 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36255 | 0.36255 | 0.36255 | 0.0 | 0.05 Other | | 0.06598 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15924 ave 15924 max 15924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506928 ave 506928 max 506928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506928 Ave neighs/atom = 126.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605166792432, Press = -2.87080911764257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13545.033 -13545.033 -13715.633 -13715.633 330.03617 330.03617 47505.79 47505.79 235.0877 235.0877 43000 -13546.312 -13546.312 -13718.336 -13718.336 332.79264 332.79264 47465.998 47465.998 1377.2775 1377.2775 Loop time of 665.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.755 hours/ns, 1.503 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 664.42 | 664.42 | 664.42 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22997 | 0.22997 | 0.22997 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32127 | 0.32127 | 0.32127 | 0.0 | 0.05 Other | | 0.1462 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15979 ave 15979 max 15979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509310 ave 509310 max 509310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509310 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573816049191, Press = -1.03868612269739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13546.312 -13546.312 -13718.336 -13718.336 332.79264 332.79264 47465.998 47465.998 1377.2775 1377.2775 44000 -13544.764 -13544.764 -13716.064 -13716.064 331.39189 331.39189 47519.572 47519.572 -165.10717 -165.10717 Loop time of 667.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.435 hours/ns, 1.498 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 666.84 | 666.84 | 666.84 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15653 | 0.15653 | 0.15653 | 0.0 | 0.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.5001 | 0.5001 | 0.5001 | 0.0 | 0.07 Other | | 0.06602 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16107 ave 16107 max 16107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510000 ave 510000 max 510000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510000 Ave neighs/atom = 127.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573680611067, Press = -0.204333313004507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13544.764 -13544.764 -13716.064 -13716.064 331.39189 331.39189 47519.572 47519.572 -165.10717 -165.10717 45000 -13548.026 -13548.026 -13720.859 -13720.859 334.35642 334.35642 47561.005 47561.005 -1473.8793 -1473.8793 Loop time of 681.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.291 hours/ns, 1.467 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 680.65 | 680.65 | 680.65 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25699 | 0.25699 | 0.25699 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47429 | 0.47429 | 0.47429 | 0.0 | 0.07 Other | | 0.06615 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16055 ave 16055 max 16055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508390 ave 508390 max 508390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508390 Ave neighs/atom = 127.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540410141633, Press = -1.68297297880982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13548.026 -13548.026 -13720.859 -13720.859 334.35642 334.35642 47561.005 47561.005 -1473.8793 -1473.8793 46000 -13541.485 -13541.485 -13715.631 -13715.631 336.89607 336.89607 47481.743 47481.743 1049.3285 1049.3285 Loop time of 783.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 217.771 hours/ns, 1.276 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 783.39 | 783.39 | 783.39 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21399 | 0.21399 | 0.21399 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26142 | 0.26142 | 0.26142 | 0.0 | 0.03 Other | | 0.1058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16025 ave 16025 max 16025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508618 ave 508618 max 508618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508618 Ave neighs/atom = 127.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.54118586402, Press = -3.31322687846264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13541.485 -13541.485 -13715.631 -13715.631 336.89607 336.89607 47481.743 47481.743 1049.3285 1049.3285 47000 -13548.303 -13548.303 -13718.299 -13718.299 328.8692 328.8692 47417.801 47417.801 2797.6653 2797.6653 Loop time of 746.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 207.415 hours/ns, 1.339 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 745.95 | 745.95 | 745.95 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29638 | 0.29638 | 0.29638 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3607 | 0.3607 | 0.3607 | 0.0 | 0.05 Other | | 0.08614 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16117 ave 16117 max 16117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508826 ave 508826 max 508826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508826 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.550685695984, Press = -0.341593974514152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13548.303 -13548.303 -13718.299 -13718.299 328.8692 328.8692 47417.801 47417.801 2797.6653 2797.6653 48000 -13541.556 -13541.556 -13715.081 -13715.081 335.69513 335.69513 47528.404 47528.404 -371.14654 -371.14654 Loop time of 669.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.066 hours/ns, 1.493 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.21 | 669.21 | 669.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23366 | 0.23366 | 0.23366 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32794 | 0.32794 | 0.32794 | 0.0 | 0.05 Other | | 0.06754 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16144 ave 16144 max 16144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510394 ave 510394 max 510394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510394 Ave neighs/atom = 127.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576247654126, Press = -0.134827314936914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13541.556 -13541.556 -13715.081 -13715.081 335.69513 335.69513 47528.404 47528.404 -371.14654 -371.14654 49000 -13547.126 -13547.126 -13719.7 -13719.7 333.85584 333.85584 47549.122 47549.122 -1112.6694 -1112.6694 Loop time of 722.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.599 hours/ns, 1.385 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 721.36 | 721.36 | 721.36 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28285 | 0.28285 | 0.28285 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47031 | 0.47031 | 0.47031 | 0.0 | 0.07 Other | | 0.04865 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15969 ave 15969 max 15969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507682 ave 507682 max 507682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507682 Ave neighs/atom = 126.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.559696311203, Press = -1.25293844849711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13547.126 -13547.126 -13719.7 -13719.7 333.85584 333.85584 47549.122 47549.122 -1112.6694 -1112.6694 50000 -13552.468 -13552.468 -13720.352 -13720.352 324.78483 324.78483 47495.164 47495.164 363.5008 363.5008 Loop time of 689.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.649 hours/ns, 1.449 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 689.27 | 689.27 | 689.27 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20315 | 0.20315 | 0.20315 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43893 | 0.43893 | 0.43893 | 0.0 | 0.06 Other | | 0.02775 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16048 ave 16048 max 16048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508648 ave 508648 max 508648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508648 Ave neighs/atom = 127.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.541396924445, Press = -1.98553543262749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13552.468 -13552.468 -13720.352 -13720.352 324.78483 324.78483 47495.164 47495.164 363.5008 363.5008 51000 -13542.735 -13542.735 -13714.741 -13714.741 332.75795 332.75795 47447.517 47447.517 2014.0927 2014.0927 Loop time of 644.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.018 hours/ns, 1.552 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.87 | 643.87 | 643.87 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20105 | 0.20105 | 0.20105 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3484 | 0.3484 | 0.3484 | 0.0 | 0.05 Other | | 0.04777 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16068 ave 16068 max 16068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509528 ave 509528 max 509528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509528 Ave neighs/atom = 127.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.499818103559, Press = -0.601282224015544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13542.735 -13542.735 -13714.741 -13714.741 332.75795 332.75795 47447.517 47447.517 2014.0927 2014.0927 52000 -13546.351 -13546.351 -13719.415 -13719.415 334.80437 334.80437 47541.902 47541.902 -832.64768 -832.64768 Loop time of 688.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 191.217 hours/ns, 1.453 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 687.65 | 687.65 | 687.65 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30169 | 0.30169 | 0.30169 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36016 | 0.36016 | 0.36016 | 0.0 | 0.05 Other | | 0.06972 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15968 ave 15968 max 15968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509680 ave 509680 max 509680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509680 Ave neighs/atom = 127.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.492437053961, Press = 1.01861846279945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13546.351 -13546.351 -13719.415 -13719.415 334.80437 334.80437 47541.902 47541.902 -832.64768 -832.64768 53000 -13546.434 -13546.434 -13717.995 -13717.995 331.89644 331.89644 47568.219 47568.219 -1682.8837 -1682.8837 Loop time of 695.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 193.311 hours/ns, 1.437 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 695.11 | 695.11 | 695.11 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25299 | 0.25299 | 0.25299 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50533 | 0.50533 | 0.50533 | 0.0 | 0.07 Other | | 0.04822 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15955 ave 15955 max 15955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508234 ave 508234 max 508234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508234 Ave neighs/atom = 127.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.530178042938, Press = -1.32091348156429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13546.434 -13546.434 -13717.995 -13717.995 331.89644 331.89644 47568.219 47568.219 -1682.8837 -1682.8837 54000 -13545.103 -13545.103 -13716.913 -13716.913 332.37701 332.37701 47498.827 47498.827 458.20556 458.20556 Loop time of 610.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.570 hours/ns, 1.638 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 609.77 | 609.77 | 609.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21965 | 0.21965 | 0.21965 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37506 | 0.37506 | 0.37506 | 0.0 | 0.06 Other | | 0.08687 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15996 ave 15996 max 15996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507806 ave 507806 max 507806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507806 Ave neighs/atom = 126.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.534528085874, Press = -1.51676830966358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13545.103 -13545.103 -13716.913 -13716.913 332.37701 332.37701 47498.827 47498.827 458.20556 458.20556 55000 -13548.719 -13548.719 -13718.181 -13718.181 327.83484 327.83484 47480.427 47480.427 890.29882 890.29882 Loop time of 525.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.045 hours/ns, 1.902 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.02 | 525.02 | 525.02 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19701 | 0.19701 | 0.19701 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49634 | 0.49634 | 0.49634 | 0.0 | 0.09 Other | | 0.04656 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16059 ave 16059 max 16059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508796 ave 508796 max 508796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508796 Ave neighs/atom = 127.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.548201726026, Press = -0.536718341188514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13548.719 -13548.719 -13718.181 -13718.181 327.83484 327.83484 47480.427 47480.427 890.29882 890.29882 56000 -13546.983 -13546.983 -13717.894 -13717.894 330.63806 330.63806 47533.757 47533.757 -670.85439 -670.85439 Loop time of 602.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 167.232 hours/ns, 1.661 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 601.45 | 601.45 | 601.45 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24002 | 0.24002 | 0.24002 | 0.0 | 0.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28343 | 0.28343 | 0.28343 | 0.0 | 0.05 Other | | 0.06676 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16165 ave 16165 max 16165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509570 ave 509570 max 509570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509570 Ave neighs/atom = 127.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.532596578956, Press = -0.179691380703009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13546.983 -13546.983 -13717.894 -13717.894 330.63806 330.63806 47533.757 47533.757 -670.85439 -670.85439 57000 -13544.858 -13544.858 -13718.284 -13718.284 335.5056 335.5056 47614.022 47614.022 -2908.2764 -2908.2764 Loop time of 599.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.499 hours/ns, 1.668 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.85 | 598.85 | 598.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23244 | 0.23244 | 0.23244 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24419 | 0.24419 | 0.24419 | 0.0 | 0.04 Other | | 0.06659 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15927 ave 15927 max 15927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508236 ave 508236 max 508236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508236 Ave neighs/atom = 127.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.524509961384, Press = -1.83061357865143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13544.858 -13544.858 -13718.284 -13718.284 335.5056 335.5056 47614.022 47614.022 -2908.2764 -2908.2764 58000 -13546.815 -13546.815 -13718.006 -13718.006 331.17948 331.17948 47478.394 47478.394 975.08341 975.08341 Loop time of 572.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.162 hours/ns, 1.745 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 572.44 | 572.44 | 572.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19686 | 0.19686 | 0.19686 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29424 | 0.29424 | 0.29424 | 0.0 | 0.05 Other | | 0.04612 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15881 ave 15881 max 15881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506556 ave 506556 max 506556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506556 Ave neighs/atom = 126.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.47182519162, Press = -2.04183141596569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13546.815 -13546.815 -13718.006 -13718.006 331.17948 331.17948 47478.394 47478.394 975.08341 975.08341 59000 -13544.629 -13544.629 -13714.224 -13714.224 328.09433 328.09433 47461.477 47461.477 1553.406 1553.406 Loop time of 688.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.367 hours/ns, 1.452 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 688.22 | 688.22 | 688.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22015 | 0.22015 | 0.22015 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43903 | 0.43903 | 0.43903 | 0.0 | 0.06 Other | | 0.04623 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16093 ave 16093 max 16093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509512 ave 509512 max 509512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509512 Ave neighs/atom = 127.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.480691389549, Press = -0.267293724331133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13544.629 -13544.629 -13714.224 -13714.224 328.09433 328.09433 47461.477 47461.477 1553.406 1553.406 60000 -13547.27 -13547.27 -13720.064 -13720.064 334.28239 334.28239 47537.728 47537.728 -792.75926 -792.75926 Loop time of 651.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.955 hours/ns, 1.535 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.73 | 650.73 | 650.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29841 | 0.29841 | 0.29841 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32468 | 0.32468 | 0.32468 | 0.0 | 0.05 Other | | 0.08619 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16166 ave 16166 max 16166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509336 ave 509336 max 509336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509336 Ave neighs/atom = 127.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505400411371, Press = -0.100674224172625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13547.27 -13547.27 -13720.064 -13720.064 334.28239 334.28239 47537.728 47537.728 -792.75926 -792.75926 61000 -13542.737 -13542.737 -13719.782 -13719.782 342.5062 342.5062 47549.425 47549.425 -1073.3426 -1073.3426 Loop time of 635.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.395 hours/ns, 1.575 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 634.41 | 634.41 | 634.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35403 | 0.35403 | 0.35403 | 0.0 | 0.06 Other | | 0.08622 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15991 ave 15991 max 15991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508524 ave 508524 max 508524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508524 Ave neighs/atom = 127.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.532962541869, Press = -1.12223300172103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13542.737 -13542.737 -13719.782 -13719.782 342.5062 342.5062 47549.425 47549.425 -1073.3426 -1073.3426 62000 -13543.436 -13543.436 -13715.442 -13715.442 332.75736 332.75736 47498.265 47498.265 469.15183 469.15183 Loop time of 628.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.450 hours/ns, 1.592 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.48 | 627.48 | 627.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15651 | 0.15651 | 0.15651 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35682 | 0.35682 | 0.35682 | 0.0 | 0.06 Other | | 0.02667 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15940 ave 15940 max 15940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508180 ave 508180 max 508180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508180 Ave neighs/atom = 127.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.537880655683, Press = -1.34528459984107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13543.436 -13543.436 -13715.442 -13715.442 332.75736 332.75736 47498.265 47498.265 469.15183 469.15183 63000 -13550.725 -13550.725 -13719.351 -13719.351 326.21951 326.21951 47429.092 47429.092 2381.8082 2381.8082 Loop time of 609.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.355 hours/ns, 1.640 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 609.21 | 609.21 | 609.21 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17713 | 0.17713 | 0.17713 | 0.0 | 0.03 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.26395 | 0.26395 | 0.26395 | 0.0 | 0.04 Other | | 0.02588 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508908 ave 508908 max 508908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508908 Ave neighs/atom = 127.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.51898926115, Press = -0.195951417534045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13550.725 -13550.725 -13719.351 -13719.351 326.21951 326.21951 47429.092 47429.092 2381.8082 2381.8082 64000 -13543.338 -13543.338 -13716.795 -13716.795 335.56442 335.56442 47544.448 47544.448 -854.93658 -854.93658 Loop time of 521.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.749 hours/ns, 1.919 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.55 | 520.55 | 520.55 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21806 | 0.21806 | 0.21806 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20417 | 0.20417 | 0.20417 | 0.0 | 0.04 Other | | 0.1265 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16150 ave 16150 max 16150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510340 ave 510340 max 510340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510340 Ave neighs/atom = 127.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.506677190531, Press = 0.685797540204132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13543.338 -13543.338 -13716.795 -13716.795 335.56442 335.56442 47544.448 47544.448 -854.93658 -854.93658 65000 -13546.6 -13546.6 -13719.587 -13719.587 334.6561 334.6561 47558.336 47558.336 -1362.3519 -1362.3519 Loop time of 450.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.116 hours/ns, 2.220 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.96 | 449.96 | 449.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11811 | 0.11811 | 0.11811 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31478 | 0.31478 | 0.31478 | 0.0 | 0.07 Other | | 0.02651 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16077 ave 16077 max 16077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508358 ave 508358 max 508358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508358 Ave neighs/atom = 127.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473201289458, Press = -0.850535289009524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13546.6 -13546.6 -13719.587 -13719.587 334.6561 334.6561 47558.336 47558.336 -1362.3519 -1362.3519 66000 -13540.632 -13540.632 -13717.274 -13717.274 341.72611 341.72611 47506.537 47506.537 274.97834 274.97834 Loop time of 411.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.316 hours/ns, 2.430 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.11 | 411.11 | 411.11 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13717 | 0.13717 | 0.13717 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24437 | 0.24437 | 0.24437 | 0.0 | 0.06 Other | | 0.04627 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15946 ave 15946 max 15946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508640 ave 508640 max 508640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508640 Ave neighs/atom = 127.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.50962283501, Press = -1.15628960096587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13540.632 -13540.632 -13717.274 -13717.274 341.72611 341.72611 47506.537 47506.537 274.97834 274.97834 67000 -13546.37 -13546.37 -13719.511 -13719.511 334.95256 334.95256 47473.819 47473.819 1124.9777 1124.9777 Loop time of 377.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.733 hours/ns, 2.652 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.67 | 376.67 | 376.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20308 | 0.20308 | 0.20308 | 0.0 | 0.05 Other | | 0.02624 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15991 ave 15991 max 15991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508860 ave 508860 max 508860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508860 Ave neighs/atom = 127.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.512466106849, Press = -0.415033922577912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13546.37 -13546.37 -13719.511 -13719.511 334.95256 334.95256 47473.819 47473.819 1124.9777 1124.9777 68000 -13545.664 -13545.664 -13719.568 -13719.568 336.4299 336.4299 47526.148 47526.148 -361.97943 -361.97943 Loop time of 407.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.209 hours/ns, 2.454 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.14 | 407.14 | 407.14 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.06 Other | | 0.04671 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16080 ave 16080 max 16080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510324 ave 510324 max 510324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510324 Ave neighs/atom = 127.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.531445591681, Press = 0.00903258395954123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13545.664 -13545.664 -13719.568 -13719.568 336.4299 336.4299 47526.148 47526.148 -361.97943 -361.97943 69000 -13547.096 -13547.096 -13719.487 -13719.487 333.50244 333.50244 47619.854 47619.854 -3187.6072 -3187.6072 Loop time of 407.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.133 hours/ns, 2.455 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.9 | 406.9 | 406.9 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097709 | 0.097709 | 0.097709 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2349 | 0.2349 | 0.2349 | 0.0 | 0.06 Other | | 0.04642 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15978 ave 15978 max 15978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508912 ave 508912 max 508912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508912 Ave neighs/atom = 127.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.525276029242, Press = -1.28820451567032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13547.096 -13547.096 -13719.487 -13719.487 333.50244 333.50244 47619.854 47619.854 -3187.6072 -3187.6072 70000 -13545.706 -13545.706 -13717.956 -13717.956 333.23023 333.23023 47492.767 47492.767 594.14204 594.14204 Loop time of 400.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.297 hours/ns, 2.496 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.12 | 400.12 | 400.12 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19831 | 0.19831 | 0.19831 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26437 | 0.26437 | 0.26437 | 0.0 | 0.07 Other | | 0.08626 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15945 ave 15945 max 15945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506926 ave 506926 max 506926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506926 Ave neighs/atom = 126.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.532743236687, Press = -1.54855048651442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13545.706 -13545.706 -13717.956 -13717.956 333.23023 333.23023 47492.767 47492.767 594.14204 594.14204 71000 -13544.237 -13544.237 -13716.581 -13716.581 333.41062 333.41062 47483.768 47483.768 892.55602 892.55602 Loop time of 381.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.835 hours/ns, 2.625 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.67 | 380.67 | 380.67 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099249 | 0.099249 | 0.099249 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18395 | 0.18395 | 0.18395 | 0.0 | 0.05 Other | | 0.04675 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16002 ave 16002 max 16002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509416 ave 509416 max 509416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509416 Ave neighs/atom = 127.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.502193812633, Press = -0.394411609125391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13544.237 -13544.237 -13716.581 -13716.581 333.41062 333.41062 47483.768 47483.768 892.55602 892.55602 72000 -13553.016 -13553.016 -13722.388 -13722.388 327.66201 327.66201 47518.084 47518.084 -301.58306 -301.58306 Loop time of 401.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.608 hours/ns, 2.489 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.4 | 401.4 | 401.4 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.05 Other | | 0.04652 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15922 ave 15922 max 15922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509018 ave 509018 max 509018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509018 Ave neighs/atom = 127.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.480122948839, Press = -0.123906450469273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13553.016 -13553.016 -13722.388 -13722.388 327.66201 327.66201 47518.084 47518.084 -301.58306 -301.58306 73000 -13544 -13544 -13717.897 -13717.897 336.41659 336.41659 47556.749 47556.749 -1285.5967 -1285.5967 Loop time of 465.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.322 hours/ns, 2.148 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.03 | 465.03 | 465.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.03 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.30578 | 0.30578 | 0.30578 | 0.0 | 0.07 Other | | 0.06654 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15979 ave 15979 max 15979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509466 ave 509466 max 509466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509466 Ave neighs/atom = 127.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45924598825, Press = -0.83172541881757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13544 -13544 -13717.897 -13717.897 336.41659 336.41659 47556.749 47556.749 -1285.5967 -1285.5967 74000 -13552.541 -13552.541 -13721.621 -13721.621 327.09686 327.09686 47472.333 47472.333 1028.748 1028.748 Loop time of 446.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.919 hours/ns, 2.242 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.54 | 445.54 | 445.54 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24038 | 0.24038 | 0.24038 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27007 | 0.27007 | 0.27007 | 0.0 | 0.06 Other | | 0.05671 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16044 ave 16044 max 16044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507980 ave 507980 max 507980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507980 Ave neighs/atom = 126.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.429158277453, Press = -1.45393915498192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13552.541 -13552.541 -13721.621 -13721.621 327.09686 327.09686 47472.333 47472.333 1028.748 1028.748 75000 -13547.021 -13547.021 -13717.742 -13717.742 330.27156 330.27156 47434.562 47434.562 2260.8065 2260.8065 Loop time of 461.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.224 hours/ns, 2.166 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.17 | 461.17 | 461.17 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13024 | 0.13024 | 0.13024 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26492 | 0.26492 | 0.26492 | 0.0 | 0.06 Other | | 0.04656 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16209 ave 16209 max 16209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510242 ave 510242 max 510242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510242 Ave neighs/atom = 127.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405755639335, Press = -0.0300061828905266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13547.021 -13547.021 -13717.742 -13717.742 330.27156 330.27156 47434.562 47434.562 2260.8065 2260.8065 76000 -13545.766 -13545.766 -13718.389 -13718.389 333.95028 333.95028 47526.605 47526.605 -427.58952 -427.58952 Loop time of 420.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.842 hours/ns, 2.377 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.2 | 420.2 | 420.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.225 | 0.225 | 0.225 | 0.0 | 0.05 Other | | 0.02658 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510018 ave 510018 max 510018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510018 Ave neighs/atom = 127.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.394247363809, Press = -0.0595944373762297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13545.766 -13545.766 -13718.389 -13718.389 333.95028 333.95028 47526.605 47526.605 -427.58952 -427.58952 77000 -13549.626 -13549.626 -13719.784 -13719.784 329.18121 329.18121 47538.315 47538.315 -825.05528 -825.05528 Loop time of 446.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.121 hours/ns, 2.238 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.35 | 446.35 | 446.35 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.239 | 0.239 | 0.239 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22517 | 0.22517 | 0.22517 | 0.0 | 0.05 Other | | 0.02696 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16038 ave 16038 max 16038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508372 ave 508372 max 508372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508372 Ave neighs/atom = 127.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36039021532, Press = -0.656687133125457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13549.626 -13549.626 -13719.784 -13719.784 329.18121 329.18121 47538.315 47538.315 -825.05528 -825.05528 78000 -13547.708 -13547.708 -13722.866 -13722.866 338.85579 338.85579 47502.693 47502.693 265.79861 265.79861 Loop time of 575.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.946 hours/ns, 1.737 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 575.23 | 575.23 | 575.23 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40109 | 0.40109 | 0.40109 | 0.0 | 0.07 Other | | 0.02551 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16023 ave 16023 max 16023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508438 ave 508438 max 508438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508438 Ave neighs/atom = 127.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.362836191543, Press = -0.840184736013556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13547.708 -13547.708 -13722.866 -13722.866 338.85579 338.85579 47502.693 47502.693 265.79861 265.79861 79000 -13541.087 -13541.087 -13715.311 -13715.311 337.04909 337.04909 47471.624 47471.624 1294.2409 1294.2409 Loop time of 525.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 145.937 hours/ns, 1.903 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.67 | 524.67 | 524.67 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31554 | 0.31554 | 0.31554 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34559 | 0.34559 | 0.34559 | 0.0 | 0.07 Other | | 0.04556 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16091 ave 16091 max 16091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509696 ave 509696 max 509696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509696 Ave neighs/atom = 127.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.372056806598, Press = -0.225748622684102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13541.087 -13541.087 -13715.311 -13715.311 337.04909 337.04909 47471.624 47471.624 1294.2409 1294.2409 80000 -13543.872 -13543.872 -13717.553 -13717.553 335.99766 335.99766 47548.808 47548.808 -992.48905 -992.48905 Loop time of 417.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.889 hours/ns, 2.397 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.69 | 416.69 | 416.69 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17741 | 0.17741 | 0.17741 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24187 | 0.24187 | 0.24187 | 0.0 | 0.06 Other | | 0.09639 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508770 ave 508770 max 508770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508770 Ave neighs/atom = 127.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374979139224, Press = 0.341914515244514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13543.872 -13543.872 -13717.553 -13717.553 335.99766 335.99766 47548.808 47548.808 -992.48905 -992.48905 81000 -13545.861 -13545.861 -13718.179 -13718.179 333.36076 333.36076 47587.638 47587.638 -2177.1166 -2177.1166 Loop time of 534.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.383 hours/ns, 1.872 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.72 | 533.72 | 533.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13645 | 0.13645 | 0.13645 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29689 | 0.29689 | 0.29689 | 0.0 | 0.06 Other | | 0.02611 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15917 ave 15917 max 15917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507450 ave 507450 max 507450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507450 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378985215351, Press = -0.918319195800785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13545.861 -13545.861 -13718.179 -13718.179 333.36076 333.36076 47587.638 47587.638 -2177.1166 -2177.1166 82000 -13543.511 -13543.511 -13716.785 -13716.785 335.21001 335.21001 47502.512 47502.512 354.19981 354.19981 Loop time of 448.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.654 hours/ns, 2.228 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.31 | 448.31 | 448.31 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26486 | 0.26486 | 0.26486 | 0.0 | 0.06 Other | | 0.02604 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15984 ave 15984 max 15984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506772 ave 506772 max 506772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506772 Ave neighs/atom = 126.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370404473223, Press = -0.740939536243157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13543.511 -13543.511 -13716.785 -13716.785 335.21001 335.21001 47502.512 47502.512 354.19981 354.19981 83000 -13556.318 -13556.318 -13723.92 -13723.92 324.23638 324.23638 47486.365 47486.365 554.80985 554.80985 Loop time of 594.494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.137 hours/ns, 1.682 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.76 | 593.76 | 593.76 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21711 | 0.21711 | 0.21711 | 0.0 | 0.04 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.44668 | 0.44668 | 0.44668 | 0.0 | 0.08 Other | | 0.06617 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16116 ave 16116 max 16116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508792 ave 508792 max 508792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508792 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36672863178, Press = -0.447300986585864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13556.318 -13556.318 -13723.92 -13723.92 324.23638 324.23638 47486.365 47486.365 554.80985 554.80985 84000 -13543.663 -13543.663 -13717.062 -13717.062 335.45076 335.45076 47522.829 47522.829 -280.64197 -280.64197 Loop time of 419.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.546 hours/ns, 2.383 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.06 | 419.06 | 419.06 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30625 | 0.30625 | 0.30625 | 0.0 | 0.07 Other | | 0.02642 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16103 ave 16103 max 16103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509730 ave 509730 max 509730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509730 Ave neighs/atom = 127.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 47513.3001218716 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0