# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000368356705*${_u_distance} variable latticeconst_converted equal 3.520000368356705*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000036835671 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204921 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2216922624 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*1*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2216922624*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2216922624 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.222 43614.222 3711.0228 3711.0228 1000 -17479.869 -17479.869 -17639.624 -17639.624 309.05712 309.05712 44161.06 44161.06 754.21022 754.21022 Loop time of 35.7265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.418 ns/day, 9.924 hours/ns, 27.990 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.071 | 35.071 | 35.071 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.43 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46171 | 0.46171 | 0.46171 | 0.0 | 1.29 Other | | 0.04126 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17479.869 -17479.869 -17639.624 -17639.624 309.05712 309.05712 44161.06 44161.06 754.21022 754.21022 2000 -17495.246 -17495.246 -17647.883 -17647.883 295.28703 295.28703 44163.39 44163.39 -519.49603 -519.49603 Loop time of 35.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.451 ns/day, 9.793 hours/ns, 28.365 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.634 | 34.634 | 34.634 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36748 | 0.36748 | 0.36748 | 0.0 | 1.04 Other | | 0.08106 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696932 ave 696932 max 696932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696932 Ave neighs/atom = 174.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17495.246 -17495.246 -17647.883 -17647.883 295.28703 295.28703 44163.39 44163.39 -519.49603 -519.49603 3000 -17487.707 -17487.707 -17638.659 -17638.659 292.02535 292.02535 44177.298 44177.298 83.373428 83.373428 Loop time of 34.1936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.498 hours/ns, 29.245 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.652 | 33.652 | 33.652 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10258 | 0.10258 | 0.10258 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37807 | 0.37807 | 0.37807 | 0.0 | 1.11 Other | | 0.06134 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697164 ave 697164 max 697164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697164 Ave neighs/atom = 174.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17487.707 -17487.707 -17638.659 -17638.659 292.02535 292.02535 44177.298 44177.298 83.373428 83.373428 4000 -17491.823 -17491.823 -17641.5 -17641.5 289.56113 289.56113 44157.747 44157.747 511.10367 511.10367 Loop time of 35.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.994 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.04 | 35.04 | 35.04 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.37 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.50791 | 0.50791 | 0.50791 | 0.0 | 1.42 Other | | 0.04091 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696640 ave 696640 max 696640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696640 Ave neighs/atom = 174.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17491.823 -17491.823 -17641.5 -17641.5 289.56113 289.56113 44157.747 44157.747 511.10367 511.10367 5000 -17488.434 -17488.434 -17642.922 -17642.922 298.86736 298.86736 44195.006 44195.006 -1022.8827 -1022.8827 Loop time of 35.2604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.450 ns/day, 9.795 hours/ns, 28.360 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.619 | 34.619 | 34.619 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22273 | 0.22273 | 0.22273 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39758 | 0.39758 | 0.39758 | 0.0 | 1.13 Other | | 0.02106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697086 ave 697086 max 697086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697086 Ave neighs/atom = 174.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.373348244163, Press = -16.8344821998818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17488.434 -17488.434 -17642.922 -17642.922 298.86736 298.86736 44195.006 44195.006 -1022.8827 -1022.8827 6000 -17490.946 -17490.946 -17644.365 -17644.365 296.79914 296.79914 44158.511 44158.511 160.82419 160.82419 Loop time of 35.1511 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.449 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.614 | 34.614 | 34.614 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.37272 | 0.37272 | 0.37272 | 0.0 | 1.06 Other | | 0.0411 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696956 ave 696956 max 696956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696956 Ave neighs/atom = 174.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868630988115, Press = 34.8134614467109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17490.946 -17490.946 -17644.365 -17644.365 296.79914 296.79914 44158.511 44158.511 160.82419 160.82419 7000 -17490.106 -17490.106 -17643.505 -17643.505 296.76085 296.76085 44156.006 44156.006 389.28773 389.28773 Loop time of 35.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.911 hours/ns, 28.028 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.125 | 35.125 | 35.125 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37994 | 0.37994 | 0.37994 | 0.0 | 1.06 Other | | 0.04091 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697090 ave 697090 max 697090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697090 Ave neighs/atom = 174.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.251351846938, Press = 12.9396702960096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17490.106 -17490.106 -17643.505 -17643.505 296.76085 296.76085 44156.006 44156.006 389.28773 389.28773 8000 -17487.574 -17487.574 -17640.9 -17640.9 296.6186 296.6186 44124.397 44124.397 1872.263 1872.263 Loop time of 34.9109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.697 hours/ns, 28.644 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.204 | 34.204 | 34.204 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3925 | 0.3925 | 0.3925 | 0.0 | 1.12 Other | | 0.1614 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697268 ave 697268 max 697268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697268 Ave neighs/atom = 174.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.079287917395, Press = 11.0006734576827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17487.574 -17487.574 -17640.9 -17640.9 296.6186 296.6186 44124.397 44124.397 1872.263 1872.263 9000 -17493.251 -17493.251 -17643.645 -17643.645 290.94791 290.94791 44099.365 44099.365 2502.8403 2502.8403 Loop time of 31.7354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.815 hours/ns, 31.511 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.099 | 31.099 | 31.099 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42252 | 0.42252 | 0.42252 | 0.0 | 1.33 Other | | 0.0812 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697196 ave 697196 max 697196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697196 Ave neighs/atom = 174.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.850148806196, Press = -9.03850754711891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17493.251 -17493.251 -17643.645 -17643.645 290.94791 290.94791 44099.365 44099.365 2502.8403 2502.8403 10000 -17487.917 -17487.917 -17639.513 -17639.513 293.27379 293.27379 44170.189 44170.189 314.26647 314.26647 Loop time of 32.9334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.148 hours/ns, 30.364 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.383 | 32.383 | 32.383 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072596 | 0.072596 | 0.072596 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.43667 | 0.43667 | 0.43667 | 0.0 | 1.33 Other | | 0.04134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697588 ave 697588 max 697588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697588 Ave neighs/atom = 174.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.97464890498, Press = -5.67765027987596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17487.917 -17487.917 -17639.513 -17639.513 293.27379 293.27379 44170.189 44170.189 314.26647 314.26647 11000 -17495.026 -17495.026 -17643.787 -17643.787 287.7896 287.7896 44182.381 44182.381 -747.39713 -747.39713 Loop time of 32.0105 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.892 hours/ns, 31.240 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.435 | 31.435 | 31.435 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2031 | 0.2031 | 0.2031 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.94 Other | | 0.07094 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696462 ave 696462 max 696462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696462 Ave neighs/atom = 174.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938736894651, Press = 0.061199554248125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17495.026 -17495.026 -17643.787 -17643.787 287.7896 287.7896 44182.381 44182.381 -747.39713 -747.39713 12000 -17491.088 -17491.088 -17643.135 -17643.135 294.14444 294.14444 44168.754 44168.754 -77.239546 -77.239546 Loop time of 30.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.568 hours/ns, 32.420 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.109 | 30.109 | 30.109 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13272 | 0.13272 | 0.13272 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54189 | 0.54189 | 0.54189 | 0.0 | 1.76 Other | | 0.0611 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696922 ave 696922 max 696922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696922 Ave neighs/atom = 174.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952581804688, Press = 1.94964990761097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17491.088 -17491.088 -17643.135 -17643.135 294.14444 294.14444 44168.754 44168.754 -77.239546 -77.239546 13000 -17489.388 -17489.388 -17640.436 -17640.436 292.2134 292.2134 44128.959 44128.959 1760.8463 1760.8463 Loop time of 30.5 on 1 procs for 1000 steps with 4000 atoms Performance: 2.833 ns/day, 8.472 hours/ns, 32.787 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.898 | 29.898 | 29.898 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4286 | 0.4286 | 0.4286 | 0.0 | 1.41 Other | | 0.04122 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697050 ave 697050 max 697050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697050 Ave neighs/atom = 174.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.801109121844, Press = 5.1170097826012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17489.388 -17489.388 -17640.436 -17640.436 292.2134 292.2134 44128.959 44128.959 1760.8463 1760.8463 14000 -17491.559 -17491.559 -17646.559 -17646.559 299.85789 299.85789 44114.706 44114.706 1624.4471 1624.4471 Loop time of 28.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 3.006 ns/day, 7.985 hours/ns, 34.789 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.266 | 28.266 | 28.266 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34469 | 0.34469 | 0.34469 | 0.0 | 1.20 Other | | 0.02124 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697436 ave 697436 max 697436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697436 Ave neighs/atom = 174.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.713854341309, Press = -3.25209516326516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17491.559 -17491.559 -17646.559 -17646.559 299.85789 299.85789 44114.706 44114.706 1624.4471 1624.4471 15000 -17488.954 -17488.954 -17639.944 -17639.944 292.09954 292.09954 44154.499 44154.499 759.63175 759.63175 Loop time of 30.065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.874 ns/day, 8.351 hours/ns, 33.261 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.51 | 29.51 | 29.51 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092285 | 0.092285 | 0.092285 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40163 | 0.40163 | 0.40163 | 0.0 | 1.34 Other | | 0.06086 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697714 ave 697714 max 697714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697714 Ave neighs/atom = 174.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.726781595378, Press = -4.76542593397662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17488.954 -17488.954 -17639.944 -17639.944 292.09954 292.09954 44154.499 44154.499 759.63175 759.63175 16000 -17490.318 -17490.318 -17641.203 -17641.203 291.89666 291.89666 44169.896 44169.896 89.474258 89.474258 Loop time of 29.1737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.962 ns/day, 8.104 hours/ns, 34.277 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.658 | 28.658 | 28.658 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10223 | 0.10223 | 0.10223 | 0.0 | 0.35 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.37308 | 0.37308 | 0.37308 | 0.0 | 1.28 Other | | 0.04086 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697014 ave 697014 max 697014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697014 Ave neighs/atom = 174.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.974758503876, Press = -1.95098401274015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17490.318 -17490.318 -17641.203 -17641.203 291.89666 291.89666 44169.896 44169.896 89.474258 89.474258 17000 -17487.778 -17487.778 -17642.08 -17642.08 298.50703 298.50703 44197.433 44197.433 -955.72656 -955.72656 Loop time of 29.8134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.282 hours/ns, 33.542 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.357 | 29.357 | 29.357 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092862 | 0.092862 | 0.092862 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3226 | 0.3226 | 0.3226 | 0.0 | 1.08 Other | | 0.04123 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696438 ave 696438 max 696438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696438 Ave neighs/atom = 174.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023730112665, Press = -1.53569629294095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17487.778 -17487.778 -17642.08 -17642.08 298.50703 298.50703 44197.433 44197.433 -955.72656 -955.72656 18000 -17490.888 -17490.888 -17641.35 -17641.35 291.07785 291.07785 44178.8 44178.8 -361.47802 -361.47802 Loop time of 29.507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.928 ns/day, 8.196 hours/ns, 33.890 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.873 | 28.873 | 28.873 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13253 | 0.13253 | 0.13253 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42012 | 0.42012 | 0.42012 | 0.0 | 1.42 Other | | 0.08127 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696598 ave 696598 max 696598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696598 Ave neighs/atom = 174.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133495616051, Press = 1.02062286558416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17490.888 -17490.888 -17641.35 -17641.35 291.07785 291.07785 44178.8 44178.8 -361.47802 -361.47802 19000 -17491.798 -17491.798 -17642.503 -17642.503 291.54882 291.54882 44173.232 44173.232 -275.49173 -275.49173 Loop time of 29.4606 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.184 hours/ns, 33.944 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.095 | 29.095 | 29.095 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.35 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24221 | 0.24221 | 0.24221 | 0.0 | 0.82 Other | | 0.02108 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696940 ave 696940 max 696940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696940 Ave neighs/atom = 174.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.078582406182, Press = 1.89457843795363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17491.798 -17491.798 -17642.503 -17642.503 291.54882 291.54882 44173.232 44173.232 -275.49173 -275.49173 20000 -17490.374 -17490.374 -17642.252 -17642.252 293.81908 293.81908 44156.963 44156.963 326.96214 326.96214 Loop time of 28.9346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.986 ns/day, 8.037 hours/ns, 34.561 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.32 | 28.32 | 28.32 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13237 | 0.13237 | 0.13237 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44137 | 0.44137 | 0.44137 | 0.0 | 1.53 Other | | 0.04106 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697292 ave 697292 max 697292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697292 Ave neighs/atom = 174.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134422179037, Press = 1.24017488596123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17490.374 -17490.374 -17642.252 -17642.252 293.81908 293.81908 44156.963 44156.963 326.96214 326.96214 21000 -17492.032 -17492.032 -17643.351 -17643.351 292.73565 292.73565 44140.054 44140.054 855.01953 855.01953 Loop time of 32.8965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.138 hours/ns, 30.398 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.35 | 32.35 | 32.35 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082746 | 0.082746 | 0.082746 | 0.0 | 0.25 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.34216 | 0.34216 | 0.34216 | 0.0 | 1.04 Other | | 0.1212 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697150 ave 697150 max 697150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697150 Ave neighs/atom = 174.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.066981065212, Press = 0.834360470245928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17492.032 -17492.032 -17643.351 -17643.351 292.73565 292.73565 44140.054 44140.054 855.01953 855.01953 22000 -17495.239 -17495.239 -17645.809 -17645.809 291.28757 291.28757 44138.289 44138.289 652.58421 652.58421 Loop time of 33.9863 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.441 hours/ns, 29.424 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.48 | 33.48 | 33.48 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072977 | 0.072977 | 0.072977 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39173 | 0.39173 | 0.39173 | 0.0 | 1.15 Other | | 0.04136 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697530 ave 697530 max 697530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697530 Ave neighs/atom = 174.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023154363167, Press = -0.741026152088366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17495.239 -17495.239 -17645.809 -17645.809 291.28757 291.28757 44138.289 44138.289 652.58421 652.58421 23000 -17489.423 -17489.423 -17639.429 -17639.429 290.19625 290.19625 44202.788 44202.788 -997.94632 -997.94632 Loop time of 34.2607 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.517 hours/ns, 29.188 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.725 | 33.725 | 33.725 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11261 | 0.11261 | 0.11261 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3625 | 0.3625 | 0.3625 | 0.0 | 1.06 Other | | 0.06099 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697448 ave 697448 max 697448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697448 Ave neighs/atom = 174.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938721203933, Press = -2.38557573594943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17489.423 -17489.423 -17639.429 -17639.429 290.19625 290.19625 44202.788 44202.788 -997.94632 -997.94632 24000 -17488.005 -17488.005 -17640.903 -17640.903 295.79123 295.79123 44244.078 44244.078 -2597.7167 -2597.7167 Loop time of 35.6868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.913 hours/ns, 28.022 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.948 | 34.948 | 34.948 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56389 | 0.56389 | 0.56389 | 0.0 | 1.58 Other | | 0.0413 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696302 ave 696302 max 696302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696302 Ave neighs/atom = 174.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933540389902, Press = 0.0677696053539185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17488.005 -17488.005 -17640.903 -17640.903 295.79123 295.79123 44244.078 44244.078 -2597.7167 -2597.7167 25000 -17491.345 -17491.345 -17640.585 -17640.585 288.71479 288.71479 44197.884 44197.884 -985.6139 -985.6139 Loop time of 34.9983 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.722 hours/ns, 28.573 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.381 | 34.381 | 34.381 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45334 | 0.45334 | 0.45334 | 0.0 | 1.30 Other | | 0.04112 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695874 ave 695874 max 695874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695874 Ave neighs/atom = 173.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.880363777282, Press = 2.26375825652166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17491.345 -17491.345 -17640.585 -17640.585 288.71479 288.71479 44197.884 44197.884 -985.6139 -985.6139 26000 -17487.077 -17487.077 -17641.883 -17641.883 299.48189 299.48189 44161.792 44161.792 329.05917 329.05917 Loop time of 34.7453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.781 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.196 | 34.196 | 34.196 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3425 | 0.3425 | 0.3425 | 0.0 | 0.99 Other | | 0.05111 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696640 ave 696640 max 696640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696640 Ave neighs/atom = 174.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842621826127, Press = 1.63168915939711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17487.077 -17487.077 -17641.883 -17641.883 299.48189 299.48189 44161.792 44161.792 329.05917 329.05917 27000 -17500.246 -17500.246 -17647.224 -17647.224 284.33895 284.33895 44145.625 44145.625 225.61864 225.61864 Loop time of 35.7643 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.935 hours/ns, 27.961 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.107 | 35.107 | 35.107 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.43 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.4228 | 0.4228 | 0.4228 | 0.0 | 1.18 Other | | 0.08122 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696950 ave 696950 max 696950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696950 Ave neighs/atom = 174.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813437060343, Press = -0.153878945690235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17500.246 -17500.246 -17647.224 -17647.224 284.33895 284.33895 44145.625 44145.625 225.61864 225.61864 28000 -17490.151 -17490.151 -17641.13 -17641.13 292.079 292.079 44164.115 44164.115 253.1845 253.1845 Loop time of 34.6169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.616 hours/ns, 28.888 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.079 | 34.079 | 34.079 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32351 | 0.32351 | 0.32351 | 0.0 | 0.93 Other | | 0.06113 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697216 ave 697216 max 697216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697216 Ave neighs/atom = 174.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.760831728454, Press = 0.107309329069617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17490.151 -17490.151 -17641.13 -17641.13 292.079 292.079 44164.115 44164.115 253.1845 253.1845 29000 -17491.031 -17491.031 -17643.525 -17643.525 295.01046 295.01046 44182.722 44182.722 -644.03183 -644.03183 Loop time of 33.4224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.920 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.898 | 32.898 | 32.898 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13989 | 0.13989 | 0.13989 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34282 | 0.34282 | 0.34282 | 0.0 | 1.03 Other | | 0.04124 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697052 ave 697052 max 697052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697052 Ave neighs/atom = 174.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.72848241142, Press = 0.258937518339021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17491.031 -17491.031 -17643.525 -17643.525 295.01046 295.01046 44182.722 44182.722 -644.03183 -644.03183 30000 -17487.294 -17487.294 -17642.564 -17642.564 300.38165 300.38165 44170.401 44170.401 -28.761867 -28.761867 Loop time of 34.2606 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.517 hours/ns, 29.188 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.691 | 33.691 | 33.691 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43499 | 0.43499 | 0.43499 | 0.0 | 1.27 Other | | 0.02112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696974 ave 696974 max 696974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696974 Ave neighs/atom = 174.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753182217102, Press = 2.34725252193464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17487.294 -17487.294 -17642.564 -17642.564 300.38165 300.38165 44170.401 44170.401 -28.761867 -28.761867 31000 -17495.029 -17495.029 -17646.487 -17646.487 293.0055 293.0055 44125.748 44125.748 1033.7246 1033.7246 Loop time of 32.8547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.437 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.348 | 32.348 | 32.348 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09318 | 0.09318 | 0.09318 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35212 | 0.35212 | 0.35212 | 0.0 | 1.07 Other | | 0.06118 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696864 ave 696864 max 696864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696864 Ave neighs/atom = 174.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.718136550198, Press = 0.760222704771459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17495.029 -17495.029 -17646.487 -17646.487 293.0055 293.0055 44125.748 44125.748 1033.7246 1033.7246 32000 -17490.412 -17490.412 -17641.139 -17641.139 291.59248 291.59248 44122.316 44122.316 1956.5052 1956.5052 Loop time of 30.8512 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.570 hours/ns, 32.414 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.29 | 30.29 | 30.29 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13337 | 0.13337 | 0.13337 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3868 | 0.3868 | 0.3868 | 0.0 | 1.25 Other | | 0.04096 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697900 ave 697900 max 697900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697900 Ave neighs/atom = 174.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.705419846378, Press = -0.0541349934321166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17490.412 -17490.412 -17641.139 -17641.139 291.59248 291.59248 44122.316 44122.316 1956.5052 1956.5052 33000 -17499.455 -17499.455 -17647.032 -17647.032 285.49763 285.49763 44120.95 44120.95 1151.9876 1151.9876 Loop time of 28.9029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.989 ns/day, 8.029 hours/ns, 34.599 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.366 | 28.366 | 28.366 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36211 | 0.36211 | 0.36211 | 0.0 | 1.25 Other | | 0.04133 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697366 ave 697366 max 697366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697366 Ave neighs/atom = 174.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.641874745458, Press = -1.47927487977726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17499.455 -17499.455 -17647.032 -17647.032 285.49763 285.49763 44120.95 44120.95 1151.9876 1151.9876 34000 -17490.607 -17490.607 -17641.065 -17641.065 291.07055 291.07055 44201.47 44201.47 -1081.2912 -1081.2912 Loop time of 30.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.865 ns/day, 8.377 hours/ns, 33.158 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.61 | 29.61 | 29.61 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14273 | 0.14273 | 0.14273 | 0.0 | 0.47 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38499 | 0.38499 | 0.38499 | 0.0 | 1.28 Other | | 0.02126 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697840 ave 697840 max 697840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697840 Ave neighs/atom = 174.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.616279274215, Press = -1.29512945224959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17490.607 -17490.607 -17641.065 -17641.065 291.07055 291.07055 44201.47 44201.47 -1081.2912 -1081.2912 35000 -17488.721 -17488.721 -17639.991 -17639.991 292.64313 292.64313 44219.71 44219.71 -1693.8981 -1693.8981 Loop time of 29.185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.960 ns/day, 8.107 hours/ns, 34.264 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.662 | 28.662 | 28.662 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14266 | 0.14266 | 0.14266 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3586 | 0.3586 | 0.3586 | 0.0 | 1.23 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696546 ave 696546 max 696546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696546 Ave neighs/atom = 174.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651835177008, Press = 0.0816580297135539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17488.721 -17488.721 -17639.991 -17639.991 292.64313 292.64313 44219.71 44219.71 -1693.8981 -1693.8981 36000 -17493.605 -17493.605 -17640.653 -17640.653 284.4744 284.4744 44169.049 44169.049 50.332072 50.332072 Loop time of 29.9121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.888 ns/day, 8.309 hours/ns, 33.431 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.255 | 29.255 | 29.255 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46319 | 0.46319 | 0.46319 | 0.0 | 1.55 Other | | 0.08128 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696168 ave 696168 max 696168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696168 Ave neighs/atom = 174.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.665165097883, Press = 1.08136010636537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17493.605 -17493.605 -17640.653 -17640.653 284.4744 284.4744 44169.049 44169.049 50.332072 50.332072 37000 -17488.922 -17488.922 -17642.287 -17642.287 296.69437 296.69437 44159.887 44159.887 424.65851 424.65851 Loop time of 27.7925 on 1 procs for 1000 steps with 4000 atoms Performance: 3.109 ns/day, 7.720 hours/ns, 35.981 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.422 | 27.422 | 27.422 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053098 | 0.053098 | 0.053098 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25582 | 0.25582 | 0.25582 | 0.0 | 0.92 Other | | 0.06129 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696942 ave 696942 max 696942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696942 Ave neighs/atom = 174.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.615462573881, Press = 0.994353934818859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17488.922 -17488.922 -17642.287 -17642.287 296.69437 296.69437 44159.887 44159.887 424.65851 424.65851 38000 -17492.502 -17492.502 -17643.972 -17643.972 293.02882 293.02882 44163.591 44163.591 -0.68782255 -0.68782255 Loop time of 28.1819 on 1 procs for 1000 steps with 4000 atoms Performance: 3.066 ns/day, 7.828 hours/ns, 35.484 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.717 | 27.717 | 27.717 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11216 | 0.11216 | 0.11216 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31135 | 0.31135 | 0.31135 | 0.0 | 1.10 Other | | 0.04105 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696996 ave 696996 max 696996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696996 Ave neighs/atom = 174.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.645675763623, Press = -0.574098736659841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17492.502 -17492.502 -17643.972 -17643.972 293.02882 293.02882 44163.591 44163.591 -0.68782255 -0.68782255 39000 -17485.968 -17485.968 -17641.347 -17641.347 300.59024 300.59024 44193.086 44193.086 -746.74399 -746.74399 Loop time of 26.845 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.457 hours/ns, 37.251 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.39 | 26.39 | 26.39 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28179 | 0.28179 | 0.28179 | 0.0 | 1.05 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697208 ave 697208 max 697208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697208 Ave neighs/atom = 174.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.708421819766, Press = -0.156491992981416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17485.968 -17485.968 -17641.347 -17641.347 300.59024 300.59024 44193.086 44193.086 -746.74399 -746.74399 40000 -17492.229 -17492.229 -17642.996 -17642.996 291.66956 291.66956 44200.419 44200.419 -1261.4469 -1261.4469 Loop time of 26.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.361 hours/ns, 37.736 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.083 | 26.083 | 26.083 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24204 | 0.24204 | 0.24204 | 0.0 | 0.91 Other | | 0.04217 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696690 ave 696690 max 696690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696690 Ave neighs/atom = 174.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753884424048, Press = 0.376050052676227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17492.229 -17492.229 -17642.996 -17642.996 291.66956 291.66956 44200.419 44200.419 -1261.4469 -1261.4469 41000 -17492.998 -17492.998 -17644.351 -17644.351 292.80199 292.80199 44173.177 44173.177 -425.1875 -425.1875 Loop time of 26.4603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.265 ns/day, 7.350 hours/ns, 37.793 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.185 | 26.185 | 26.185 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052497 | 0.052497 | 0.052497 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20211 | 0.20211 | 0.20211 | 0.0 | 0.76 Other | | 0.0211 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696420 ave 696420 max 696420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696420 Ave neighs/atom = 174.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.786356142776, Press = 1.24175664635087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17492.998 -17492.998 -17644.351 -17644.351 292.80199 292.80199 44173.177 44173.177 -425.1875 -425.1875 42000 -17491.214 -17491.214 -17641.747 -17641.747 291.21634 291.21634 44138.347 44138.347 1220.7409 1220.7409 Loop time of 26.4406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.268 ns/day, 7.345 hours/ns, 37.821 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.024 | 26.024 | 26.024 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072379 | 0.072379 | 0.072379 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28305 | 0.28305 | 0.28305 | 0.0 | 1.07 Other | | 0.06108 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696966 ave 696966 max 696966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696966 Ave neighs/atom = 174.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.72947989088, Press = 1.25944685097938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17491.214 -17491.214 -17641.747 -17641.747 291.21634 291.21634 44138.347 44138.347 1220.7409 1220.7409 43000 -17492.869 -17492.869 -17644.625 -17644.625 293.58057 293.58057 44117.273 44117.273 1653.8084 1653.8084 Loop time of 26.4337 on 1 procs for 1000 steps with 4000 atoms Performance: 3.269 ns/day, 7.343 hours/ns, 37.830 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.998 | 25.998 | 25.998 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092342 | 0.092342 | 0.092342 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28206 | 0.28206 | 0.28206 | 0.0 | 1.07 Other | | 0.06178 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697254 ave 697254 max 697254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697254 Ave neighs/atom = 174.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.729453312018, Press = -0.0746882486792022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17492.869 -17492.869 -17644.625 -17644.625 293.58057 293.58057 44117.273 44117.273 1653.8084 1653.8084 44000 -17487.303 -17487.303 -17639.23 -17639.23 293.91318 293.91318 44184.247 44184.247 -181.96706 -181.96706 Loop time of 26.4096 on 1 procs for 1000 steps with 4000 atoms Performance: 3.272 ns/day, 7.336 hours/ns, 37.865 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.074 | 26.074 | 26.074 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20249 | 0.20249 | 0.20249 | 0.0 | 0.77 Other | | 0.02095 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697242 ave 697242 max 697242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697242 Ave neighs/atom = 174.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.704666635607, Press = -1.19296159559804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17487.303 -17487.303 -17639.23 -17639.23 293.91318 293.91318 44184.247 44184.247 -181.96706 -181.96706 45000 -17493.195 -17493.195 -17644.926 -17644.926 293.53462 293.53462 44182.33 44182.33 -840.71303 -840.71303 Loop time of 26.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.320 hours/ns, 37.948 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.856 | 25.856 | 25.856 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36213 | 0.36213 | 0.36213 | 0.0 | 1.37 Other | | 0.02088 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696114 ave 696114 max 696114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696114 Ave neighs/atom = 174.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.710441758143, Press = -0.42775712845132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17493.195 -17493.195 -17644.926 -17644.926 293.53462 293.53462 44182.33 44182.33 -840.71303 -840.71303 46000 -17488.192 -17488.192 -17642.126 -17642.126 297.79658 297.79658 44198.731 44198.731 -1051.8561 -1051.8561 Loop time of 26.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.302 ns/day, 7.268 hours/ns, 38.217 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.731 | 25.731 | 25.731 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092341 | 0.092341 | 0.092341 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28165 | 0.28165 | 0.28165 | 0.0 | 1.08 Other | | 0.06109 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696892 ave 696892 max 696892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696892 Ave neighs/atom = 174.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.714992772867, Press = 0.14995392588197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17488.192 -17488.192 -17642.126 -17642.126 297.79658 297.79658 44198.731 44198.731 -1051.8561 -1051.8561 47000 -17495.912 -17495.912 -17644.823 -17644.823 288.07961 288.07961 44149.641 44149.641 346.75767 346.75767 Loop time of 26.5844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.250 ns/day, 7.385 hours/ns, 37.616 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.148 | 26.148 | 26.148 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072679 | 0.072679 | 0.072679 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28256 | 0.28256 | 0.28256 | 0.0 | 1.06 Other | | 0.08137 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696672 ave 696672 max 696672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696672 Ave neighs/atom = 174.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.685641186196, Press = 0.984228029739994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17495.912 -17495.912 -17644.823 -17644.823 288.07961 288.07961 44149.641 44149.641 346.75767 346.75767 48000 -17487.012 -17487.012 -17640.077 -17640.077 296.1133 296.1133 44123.726 44123.726 2032.4392 2032.4392 Loop time of 26.5738 on 1 procs for 1000 steps with 4000 atoms Performance: 3.251 ns/day, 7.382 hours/ns, 37.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.166 | 26.166 | 26.166 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083071 | 0.083071 | 0.083071 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30353 | 0.30353 | 0.30353 | 0.0 | 1.14 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697332 ave 697332 max 697332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697332 Ave neighs/atom = 174.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.685352104322, Press = 0.482149262330858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17487.012 -17487.012 -17640.077 -17640.077 296.1133 296.1133 44123.726 44123.726 2032.4392 2032.4392 49000 -17493.633 -17493.633 -17644.764 -17644.764 292.3731 292.3731 44127.84 44127.84 1250.3012 1250.3012 Loop time of 28.2945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.054 ns/day, 7.860 hours/ns, 35.343 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.667 | 27.667 | 27.667 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092977 | 0.092977 | 0.092977 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45297 | 0.45297 | 0.45297 | 0.0 | 1.60 Other | | 0.08137 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697006 ave 697006 max 697006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697006 Ave neighs/atom = 174.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.702263200808, Press = -0.636038368745582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17493.633 -17493.633 -17644.764 -17644.764 292.3731 292.3731 44127.84 44127.84 1250.3012 1250.3012 50000 -17486.982 -17486.982 -17639.194 -17639.194 294.46486 294.46486 44182.774 44182.774 -143.07918 -143.07918 Loop time of 31.7848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.829 hours/ns, 31.462 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.208 | 31.208 | 31.208 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 0.35 Output | 0.020088 | 0.020088 | 0.020088 | 0.0 | 0.06 Modify | 0.42261 | 0.42261 | 0.42261 | 0.0 | 1.33 Other | | 0.021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697470 ave 697470 max 697470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697470 Ave neighs/atom = 174.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725156022364, Press = -0.304379867040359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17486.982 -17486.982 -17639.194 -17639.194 294.46486 294.46486 44182.774 44182.774 -143.07918 -143.07918 51000 -17489.923 -17489.923 -17640.39 -17640.39 291.08738 291.08738 44202.907 44202.907 -1186.3513 -1186.3513 Loop time of 32.01 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.892 hours/ns, 31.240 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.351 | 31.351 | 31.351 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46389 | 0.46389 | 0.46389 | 0.0 | 1.45 Other | | 0.04106 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696694 ave 696694 max 696694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696694 Ave neighs/atom = 174.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753709122664, Press = 0.137413904261653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17489.923 -17489.923 -17640.39 -17640.39 291.08738 291.08738 44202.907 44202.907 -1186.3513 -1186.3513 52000 -17494.006 -17494.006 -17644.963 -17644.963 292.03671 292.03671 44187.863 44187.863 -996.85603 -996.85603 Loop time of 32.3187 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.977 hours/ns, 30.942 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.802 | 31.802 | 31.802 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36304 | 0.36304 | 0.36304 | 0.0 | 1.12 Other | | 0.04108 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696432 ave 696432 max 696432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696432 Ave neighs/atom = 174.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.748749045683, Press = 0.597797812803846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17494.006 -17494.006 -17644.963 -17644.963 292.03671 292.03671 44187.863 44187.863 -996.85603 -996.85603 53000 -17490.248 -17490.248 -17642.733 -17642.733 294.99191 294.99191 44153.361 44153.361 561.26199 561.26199 Loop time of 32.4315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.664 ns/day, 9.009 hours/ns, 30.834 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.844 | 31.844 | 31.844 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27317 | 0.27317 | 0.27317 | 0.0 | 0.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29294 | 0.29294 | 0.29294 | 0.0 | 0.90 Other | | 0.02111 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697140 ave 697140 max 697140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697140 Ave neighs/atom = 174.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768942112027, Press = 0.69850522189364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17490.248 -17490.248 -17642.733 -17642.733 294.99191 294.99191 44153.361 44153.361 561.26199 561.26199 54000 -17489.568 -17489.568 -17641.653 -17641.653 294.21855 294.21855 44134.372 44134.372 1446.7524 1446.7524 Loop time of 32.46 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.017 hours/ns, 30.807 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.063 | 32.063 | 32.063 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093386 | 0.093386 | 0.093386 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24237 | 0.24237 | 0.24237 | 0.0 | 0.75 Other | | 0.06135 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697110 ave 697110 max 697110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697110 Ave neighs/atom = 174.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776950097651, Press = 0.317195908564215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17489.568 -17489.568 -17641.653 -17641.653 294.21855 294.21855 44134.372 44134.372 1446.7524 1446.7524 55000 -17489.985 -17489.985 -17641.173 -17641.173 292.48417 292.48417 44113.331 44113.331 2309.8774 2309.8774 Loop time of 31.9613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.878 hours/ns, 31.288 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.223 | 31.223 | 31.223 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48398 | 0.48398 | 0.48398 | 0.0 | 1.51 Other | | 0.08114 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697176 ave 697176 max 697176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697176 Ave neighs/atom = 174.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806723299043, Press = -0.399395620183536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17489.985 -17489.985 -17641.173 -17641.173 292.48417 292.48417 44113.331 44113.331 2309.8774 2309.8774 56000 -17493.984 -17493.984 -17644.389 -17644.389 290.96747 290.96747 44146.878 44146.878 578.73014 578.73014 Loop time of 34.3031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.519 ns/day, 9.529 hours/ns, 29.152 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.835 | 33.835 | 33.835 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.33 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.31338 | 0.31338 | 0.31338 | 0.0 | 0.91 Other | | 0.04114 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697428 ave 697428 max 697428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697428 Ave neighs/atom = 174.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.796726144706, Press = -1.23047519651656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17493.984 -17493.984 -17644.389 -17644.389 290.96747 290.96747 44146.878 44146.878 578.73014 578.73014 57000 -17490.091 -17490.091 -17641.718 -17641.718 293.33209 293.33209 44201.868 44201.868 -1204.026 -1204.026 Loop time of 37.4762 on 1 procs for 1000 steps with 4000 atoms Performance: 2.305 ns/day, 10.410 hours/ns, 26.684 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.767 | 36.767 | 36.767 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53452 | 0.53452 | 0.53452 | 0.0 | 1.43 Other | | 0.06123 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697076 ave 697076 max 697076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697076 Ave neighs/atom = 174.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.816614630711, Press = -0.0565643045468493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17490.091 -17490.091 -17641.718 -17641.718 293.33209 293.33209 44201.868 44201.868 -1204.026 -1204.026 58000 -17489.442 -17489.442 -17640.412 -17640.412 292.06299 292.06299 44206.679 44206.679 -1242.0419 -1242.0419 Loop time of 37.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.328 hours/ns, 26.896 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.501 | 36.501 | 36.501 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093421 | 0.093421 | 0.093421 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56446 | 0.56446 | 0.56446 | 0.0 | 1.52 Other | | 0.02128 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696506 ave 696506 max 696506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696506 Ave neighs/atom = 174.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.808418975097, Press = 0.570891346168956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17489.442 -17489.442 -17640.412 -17640.412 292.06299 292.06299 44206.679 44206.679 -1242.0419 -1242.0419 59000 -17492.499 -17492.499 -17642.057 -17642.057 289.33156 289.33156 44134.453 44134.453 1339.0865 1339.0865 Loop time of 37.32 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.367 hours/ns, 26.795 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.528 | 36.528 | 36.528 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17347 | 0.17347 | 0.17347 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.47733 | 0.47733 | 0.47733 | 0.0 | 1.28 Other | | 0.1416 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696428 ave 696428 max 696428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696428 Ave neighs/atom = 174.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.835481343715, Press = 0.572935686791377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17492.499 -17492.499 -17642.057 -17642.057 289.33156 289.33156 44134.453 44134.453 1339.0865 1339.0865 60000 -17490.607 -17490.607 -17641.781 -17641.781 292.45507 292.45507 44145.524 44145.524 971.0889 971.0889 Loop time of 37.5091 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.419 hours/ns, 26.660 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.922 | 36.922 | 36.922 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15278 | 0.15278 | 0.15278 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37298 | 0.37298 | 0.37298 | 0.0 | 0.99 Other | | 0.0614 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697176 ave 697176 max 697176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697176 Ave neighs/atom = 174.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.84092633259, Press = -0.160881172613213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17490.607 -17490.607 -17641.781 -17641.781 292.45507 292.45507 44145.524 44145.524 971.0889 971.0889 61000 -17482.995 -17482.995 -17635.656 -17635.656 295.33351 295.33351 44200.97 44200.97 -307.48841 -307.48841 Loop time of 37.6828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.467 hours/ns, 26.537 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.054 | 37.054 | 37.054 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46391 | 0.46391 | 0.46391 | 0.0 | 1.23 Other | | 0.06135 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696948 ave 696948 max 696948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696948 Ave neighs/atom = 174.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868753472417, Press = -0.278013169391187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17482.995 -17482.995 -17635.656 -17635.656 295.33351 295.33351 44200.97 44200.97 -307.48841 -307.48841 62000 -17493.145 -17493.145 -17644.99 -17644.99 293.75599 293.75599 44186.847 44186.847 -978.58938 -978.58938 Loop time of 38.4936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.693 hours/ns, 25.978 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.935 | 37.935 | 37.935 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093437 | 0.093437 | 0.093437 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44349 | 0.44349 | 0.44349 | 0.0 | 1.15 Other | | 0.02122 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695924 ave 695924 max 695924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695924 Ave neighs/atom = 173.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892962283437, Press = 0.513861413075404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17493.145 -17493.145 -17644.99 -17644.99 293.75599 293.75599 44186.847 44186.847 -978.58938 -978.58938 63000 -17491.364 -17491.364 -17644.34 -17644.34 295.94242 295.94242 44163.518 44163.518 -24.160523 -24.160523 Loop time of 37.198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.883 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.594 | 36.594 | 36.594 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44882 | 0.44882 | 0.44882 | 0.0 | 1.21 Other | | 0.0216 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696760 ave 696760 max 696760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696760 Ave neighs/atom = 174.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919444989781, Press = 0.334083837267264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17491.364 -17491.364 -17644.34 -17644.34 295.94242 295.94242 44163.518 44163.518 -24.160523 -24.160523 64000 -17489.83 -17489.83 -17639.393 -17639.393 289.33946 289.33946 44146.149 44146.149 1144.2547 1144.2547 Loop time of 34.9437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.707 hours/ns, 28.618 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.34 | 34.34 | 34.34 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17386 | 0.17386 | 0.17386 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3879 | 0.3879 | 0.3879 | 0.0 | 1.11 Other | | 0.04181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697128 ave 697128 max 697128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697128 Ave neighs/atom = 174.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44168.8882903007 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0