# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.867570169270039*${_u_distance} variable latticeconst_converted equal 2.867570169270039*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86757016927004 Lattice spacing in x,y,z = 2.8675702 2.8675702 2.8675702 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.675702 28.675702 28.675702) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23579.9110015415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23579.9110015415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23579.9110015415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.2519 -8484.2519 -8559.9992 -8559.9992 293.15 293.15 23579.911 23579.911 3431.1916 3431.1916 1000 -8409.9041 -8409.9041 -8486.0727 -8486.0727 294.78024 294.78024 23738.435 23738.435 3073.9302 3073.9302 Loop time of 101.784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.273 hours/ns, 9.825 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.62 | 101.62 | 101.62 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 0.02 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.12 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8409.9041 -8409.9041 -8486.0727 -8486.0727 294.78024 294.78024 23738.435 23738.435 3073.9302 3073.9302 2000 -8407.2971 -8407.2971 -8481.8985 -8481.8985 288.7152 288.7152 23761.71 23761.71 1779.8716 1779.8716 Loop time of 132.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.875 hours/ns, 7.533 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.61 | 132.61 | 132.61 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038533 | 0.038533 | 0.038533 | 0.0 | 0.03 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.091361 | 0.091361 | 0.091361 | 0.0 | 0.07 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240330.0 ave 240330 max 240330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240330 Ave neighs/atom = 120.16500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8407.2971 -8407.2971 -8481.8985 -8481.8985 288.7152 288.7152 23761.71 23761.71 1779.8716 1779.8716 3000 -8410.2289 -8410.2289 -8484.8488 -8484.8488 288.78659 288.78659 23776.765 23776.765 518.26763 518.26763 Loop time of 137.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.321 hours/ns, 7.249 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.79 | 137.79 | 137.79 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025902 | 0.025902 | 0.025902 | 0.0 | 0.02 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.09 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240068.0 ave 240068 max 240068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240068 Ave neighs/atom = 120.03400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8410.2289 -8410.2289 -8484.8488 -8484.8488 288.78659 288.78659 23776.765 23776.765 518.26763 518.26763 4000 -8407.0534 -8407.0534 -8481.0066 -8481.0066 286.20666 286.20666 23786.128 23786.128 289.63401 289.63401 Loop time of 138.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.568 hours/ns, 7.202 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.63 | 138.63 | 138.63 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031544 | 0.031544 | 0.031544 | 0.0 | 0.02 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.12 Other | | 0.01716 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239464.0 ave 239464 max 239464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239464 Ave neighs/atom = 119.73200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8407.0534 -8407.0534 -8481.0066 -8481.0066 286.20666 286.20666 23786.128 23786.128 289.63401 289.63401 5000 -8410.8517 -8410.8517 -8484.9403 -8484.9403 286.7306 286.7306 23784.374 23784.374 -69.653759 -69.653759 Loop time of 138.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.624 ns/day, 38.486 hours/ns, 7.218 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.2 | 138.2 | 138.2 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 0.09 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.17661 | 0.17661 | 0.17661 | 0.0 | 0.13 Other | | 0.04429 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239616.0 ave 239616 max 239616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239616 Ave neighs/atom = 119.80800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 288.873231042843, Press = 1122.34923960103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8410.8517 -8410.8517 -8484.9403 -8484.9403 286.7306 286.7306 23784.374 23784.374 -69.653759 -69.653759 6000 -8409.1129 -8409.1129 -8483.346 -8483.346 287.29004 287.29004 23801.029 23801.029 -1090.3562 -1090.3562 Loop time of 140.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.103 hours/ns, 7.104 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.51 | 140.51 | 140.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025678 | 0.025678 | 0.025678 | 0.0 | 0.02 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.19919 | 0.19919 | 0.19919 | 0.0 | 0.14 Other | | 0.03113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239226.0 ave 239226 max 239226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239226 Ave neighs/atom = 119.61300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.199962872756, Press = 121.074848910509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8409.1129 -8409.1129 -8483.346 -8483.346 287.29004 287.29004 23801.029 23801.029 -1090.3562 -1090.3562 7000 -8408.3438 -8408.3438 -8483.7123 -8483.7123 291.68396 291.68396 23826.024 23826.024 -2779.3086 -2779.3086 Loop time of 134.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.641 ns/day, 37.440 hours/ns, 7.419 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.52 | 134.52 | 134.52 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065734 | 0.065734 | 0.065734 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 0.14 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239276.0 ave 239276 max 239276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239276 Ave neighs/atom = 119.63800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.959475226398, Press = 58.7401190390152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8408.3438 -8408.3438 -8483.7123 -8483.7123 291.68396 291.68396 23826.024 23826.024 -2779.3086 -2779.3086 8000 -8406.1675 -8406.1675 -8484.1222 -8484.1222 301.69291 301.69291 23808.933 23808.933 -1463.5491 -1463.5491 Loop time of 134.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.370 hours/ns, 7.433 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.33 | 134.33 | 134.33 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066264 | 0.066264 | 0.066264 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12798 | 0.12798 | 0.12798 | 0.0 | 0.10 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238690.0 ave 238690 max 238690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238690 Ave neighs/atom = 119.34500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.977364024879, Press = 24.9656118673432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8406.1675 -8406.1675 -8484.1222 -8484.1222 301.69291 301.69291 23808.933 23808.933 -1463.5491 -1463.5491 9000 -8408.1919 -8408.1919 -8484.8704 -8484.8704 296.75383 296.75383 23802.882 23802.882 -1181.6684 -1181.6684 Loop time of 131.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.658 hours/ns, 7.578 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.78 | 131.78 | 131.78 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050188 | 0.050188 | 0.050188 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12868 | 0.12868 | 0.12868 | 0.0 | 0.10 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238928.0 ave 238928 max 238928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238928 Ave neighs/atom = 119.46400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.608247471742, Press = 16.0744345153971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8408.1919 -8408.1919 -8484.8704 -8484.8704 296.75383 296.75383 23802.882 23802.882 -1181.6684 -1181.6684 10000 -8410.7206 -8410.7206 -8485.4275 -8485.4275 289.12356 289.12356 23805.362 23805.362 -1584.9516 -1584.9516 Loop time of 133.983 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.218 hours/ns, 7.464 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.74 | 133.74 | 133.74 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 0.02 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.20092 | 0.20092 | 0.20092 | 0.0 | 0.15 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239188.0 ave 239188 max 239188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239188 Ave neighs/atom = 119.59400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.658572388519, Press = 10.640458271575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8410.7206 -8410.7206 -8485.4275 -8485.4275 289.12356 289.12356 23805.362 23805.362 -1584.9516 -1584.9516 11000 -8407.0564 -8407.0564 -8484.0112 -8484.0112 297.82283 297.82283 23816.676 23816.676 -2027.4596 -2027.4596 Loop time of 128.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.711 hours/ns, 7.778 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.31 | 128.31 | 128.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066182 | 0.066182 | 0.066182 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.09 Other | | 0.07134 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239098.0 ave 239098 max 239098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239098 Ave neighs/atom = 119.54900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.684227785126, Press = 8.31872382290794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8407.0564 -8407.0564 -8484.0112 -8484.0112 297.82283 297.82283 23816.676 23816.676 -2027.4596 -2027.4596 12000 -8407.0372 -8407.0372 -8482.3852 -8482.3852 291.60458 291.60458 23847.174 23847.174 -3919.8887 -3919.8887 Loop time of 131.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.544 hours/ns, 7.601 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.28 | 131.28 | 131.28 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.23948 | 0.23948 | 0.23948 | 0.0 | 0.18 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238948.0 ave 238948 max 238948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238948 Ave neighs/atom = 119.47400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.453451699431, Press = 3.45387305107578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8407.0372 -8407.0372 -8482.3852 -8482.3852 291.60458 291.60458 23847.174 23847.174 -3919.8887 -3919.8887 13000 -8408.4116 -8408.4116 -8483.7786 -8483.7786 291.67835 291.67835 23836.344 23836.344 -3288.3226 -3288.3226 Loop time of 126.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.101 hours/ns, 7.914 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.2 | 126.2 | 126.2 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045679 | 0.045679 | 0.045679 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.09 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238526.0 ave 238526 max 238526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238526 Ave neighs/atom = 119.26300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.405661419791, Press = 0.410218828357972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8408.4116 -8408.4116 -8483.7786 -8483.7786 291.67835 291.67835 23836.344 23836.344 -3288.3226 -3288.3226 14000 -8409.7361 -8409.7361 -8483.8361 -8483.8361 286.77453 286.77453 23805.191 23805.191 -1235.6208 -1235.6208 Loop time of 122.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.705 ns/day, 34.030 hours/ns, 8.163 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.24 | 122.24 | 122.24 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.20179 | 0.20179 | 0.20179 | 0.0 | 0.16 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238488.0 ave 238488 max 238488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238488 Ave neighs/atom = 119.24400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.327970784679, Press = 0.53503115687778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8409.7361 -8409.7361 -8483.8361 -8483.8361 286.77453 286.77453 23805.191 23805.191 -1235.6208 -1235.6208 15000 -8405.8158 -8405.8158 -8482.0025 -8482.0025 294.85054 294.85054 23799.474 23799.474 -448.77324 -448.77324 Loop time of 118.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.911 hours/ns, 8.440 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.31 | 118.31 | 118.31 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.09 Other | | 0.03086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239194.0 ave 239194 max 239194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239194 Ave neighs/atom = 119.59700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.325064702845, Press = 2.32388218649662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.8158 -8405.8158 -8482.0025 -8482.0025 294.85054 294.85054 23799.474 23799.474 -448.77324 -448.77324 16000 -8409.594 -8409.594 -8486.8378 -8486.8378 298.94138 298.94138 23786.658 23786.658 -298.17628 -298.17628 Loop time of 128.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.716 hours/ns, 7.777 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.33 | 128.33 | 128.33 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080267 | 0.080267 | 0.080267 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.12 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239002.0 ave 239002 max 239002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239002 Ave neighs/atom = 119.50100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.517552037982, Press = 2.81794256590135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8409.594 -8409.594 -8486.8378 -8486.8378 298.94138 298.94138 23786.658 23786.658 -298.17628 -298.17628 17000 -8410.7104 -8410.7104 -8486.2549 -8486.2549 292.36522 292.36522 23776.282 23776.282 497.587 497.587 Loop time of 123.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.347 hours/ns, 8.087 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.38 | 123.38 | 123.38 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051337 | 0.051337 | 0.051337 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.20903 | 0.20903 | 0.20903 | 0.0 | 0.17 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239286.0 ave 239286 max 239286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239286 Ave neighs/atom = 119.64300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.540482550862, Press = 2.67375475614265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8410.7104 -8410.7104 -8486.2549 -8486.2549 292.36522 292.36522 23776.282 23776.282 497.587 497.587 18000 -8406.7482 -8406.7482 -8483.0974 -8483.0974 295.4795 295.4795 23759.82 23759.82 2053.3211 2053.3211 Loop time of 122.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.706 ns/day, 33.988 hours/ns, 8.173 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.17 | 122.17 | 122.17 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045461 | 0.045461 | 0.045461 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.10 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239496.0 ave 239496 max 239496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239496 Ave neighs/atom = 119.74800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.470238020088, Press = 2.37052410347606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8406.7482 -8406.7482 -8483.0974 -8483.0974 295.4795 295.4795 23759.82 23759.82 2053.3211 2053.3211 19000 -8408.6458 -8408.6458 -8482.853 -8482.853 287.18919 287.18919 23731.918 23731.918 3952.1347 3952.1347 Loop time of 114.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.734 hours/ns, 8.753 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.01 | 114.01 | 114.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 0.02 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.15 Other | | 0.03079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239976.0 ave 239976 max 239976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239976 Ave neighs/atom = 119.98800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.43565340238, Press = 2.34976589012605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8408.6458 -8408.6458 -8482.853 -8482.853 287.18919 287.18919 23731.918 23731.918 3952.1347 3952.1347 20000 -8407.4636 -8407.4636 -8482.9753 -8482.9753 292.23817 292.23817 23745.603 23745.603 3025.337 3025.337 Loop time of 109.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.507 hours/ns, 9.105 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.63 | 109.63 | 109.63 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034282 | 0.034282 | 0.034282 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.14 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240522.0 ave 240522 max 240522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240522 Ave neighs/atom = 120.26100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.463441881059, Press = 4.60796692932795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8407.4636 -8407.4636 -8482.9753 -8482.9753 292.23817 292.23817 23745.603 23745.603 3025.337 3025.337 21000 -8406.2417 -8406.2417 -8484.0661 -8484.0661 301.18842 301.18842 23771.913 23771.913 1180.0269 1180.0269 Loop time of 108.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.175 hours/ns, 9.205 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.35 | 108.35 | 108.35 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065455 | 0.065455 | 0.065455 | 0.0 | 0.06 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.20343 | 0.20343 | 0.20343 | 0.0 | 0.19 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240172.0 ave 240172 max 240172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240172 Ave neighs/atom = 120.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.386036334488, Press = 5.17987579496826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8406.2417 -8406.2417 -8484.0661 -8484.0661 301.18842 301.18842 23771.913 23771.913 1180.0269 1180.0269 22000 -8408.4467 -8408.4467 -8483.7533 -8483.7533 291.44429 291.44429 23770.711 23770.711 1094.8585 1094.8585 Loop time of 109.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.279 hours/ns, 9.174 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.79 | 108.79 | 108.79 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.02 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.17535 | 0.17535 | 0.17535 | 0.0 | 0.16 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239530.0 ave 239530 max 239530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239530 Ave neighs/atom = 119.76500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.423772532152, Press = 5.17875548658655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8408.4467 -8408.4467 -8483.7533 -8483.7533 291.44429 291.44429 23770.711 23770.711 1094.8585 1094.8585 23000 -8407.9378 -8407.9378 -8483.6696 -8483.6696 293.08967 293.08967 23773.585 23773.585 957.68925 957.68925 Loop time of 111.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.777 ns/day, 30.876 hours/ns, 8.997 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.95 | 110.95 | 110.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045452 | 0.045452 | 0.045452 | 0.0 | 0.04 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.12 Other | | 0.03096 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239804.0 ave 239804 max 239804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239804 Ave neighs/atom = 119.90200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.391608995393, Press = 5.73380853587985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8407.9378 -8407.9378 -8483.6696 -8483.6696 293.08967 293.08967 23773.585 23773.585 957.68925 957.68925 24000 -8409.527 -8409.527 -8484.5936 -8484.5936 290.51546 290.51546 23775.765 23775.765 638.9795 638.9795 Loop time of 107.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.974 hours/ns, 9.267 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.64 | 107.64 | 107.64 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085744 | 0.085744 | 0.085744 | 0.0 | 0.08 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.16491 | 0.16491 | 0.16491 | 0.0 | 0.15 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239484.0 ave 239484 max 239484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239484 Ave neighs/atom = 119.74200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.406759867887, Press = 5.64125581620912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8409.527 -8409.527 -8484.5936 -8484.5936 290.51546 290.51546 23775.765 23775.765 638.9795 638.9795 25000 -8406.7269 -8406.7269 -8482.2424 -8482.2424 292.25262 292.25262 23791.192 23791.192 -46.932861 -46.932861 Loop time of 108.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.221 hours/ns, 9.192 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.57 | 108.57 | 108.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.02 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.15 Other | | 0.03079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239506.0 ave 239506 max 239506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239506 Ave neighs/atom = 119.75300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.485417906999, Press = 5.94934086101906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8406.7269 -8406.7269 -8482.2424 -8482.2424 292.25262 292.25262 23791.192 23791.192 -46.932861 -46.932861 26000 -8410.9956 -8410.9956 -8484.2972 -8484.2972 283.68481 283.68481 23802.699 23802.699 -1167.3903 -1167.3903 Loop time of 108.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.128 hours/ns, 9.220 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.28 | 108.28 | 108.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045175 | 0.045175 | 0.045175 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.12 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239356.0 ave 239356 max 239356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239356 Ave neighs/atom = 119.67800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.558577346549, Press = 6.2929855191579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8410.9956 -8410.9956 -8484.2972 -8484.2972 283.68481 283.68481 23802.699 23802.699 -1167.3903 -1167.3903 27000 -8406.081 -8406.081 -8482.378 -8482.378 295.27706 295.27706 23818.047 23818.047 -1848.3192 -1848.3192 Loop time of 97.8137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.170 hours/ns, 10.224 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.672 | 97.672 | 97.672 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025401 | 0.025401 | 0.025401 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.11 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239014.0 ave 239014 max 239014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239014 Ave neighs/atom = 119.50700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.63036885812, Press = 6.21785765057746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8406.081 -8406.081 -8482.378 -8482.378 295.27706 295.27706 23818.047 23818.047 -1848.3192 -1848.3192 28000 -8409.6021 -8409.6021 -8486.0067 -8486.0067 295.69372 295.69372 23802.008 23802.008 -1233.7561 -1233.7561 Loop time of 112.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.769 ns/day, 31.198 hours/ns, 8.904 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.13 | 112.13 | 112.13 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.13 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238896.0 ave 238896 max 238896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238896 Ave neighs/atom = 119.44800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.623888246396, Press = 3.40503900158005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8409.6021 -8409.6021 -8486.0067 -8486.0067 295.69372 295.69372 23802.008 23802.008 -1233.7561 -1233.7561 29000 -8407.2977 -8407.2977 -8482.2393 -8482.2393 290.03176 290.03176 23795.558 23795.558 -367.52009 -367.52009 Loop time of 110.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.819 hours/ns, 9.013 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.76 | 110.76 | 110.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04553 | 0.04553 | 0.04553 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.12 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238780.0 ave 238780 max 238780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238780 Ave neighs/atom = 119.39000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.566727709471, Press = 2.83564221532282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8407.2977 -8407.2977 -8482.2393 -8482.2393 290.03176 290.03176 23795.558 23795.558 -367.52009 -367.52009 30000 -8408.6531 -8408.6531 -8486.1354 -8486.1354 299.86458 299.86458 23801.774 23801.774 -1201.9209 -1201.9209 Loop time of 107.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.734 hours/ns, 9.342 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.8 | 106.8 | 106.8 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045466 | 0.045466 | 0.045466 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.15 Other | | 0.03075 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239330.0 ave 239330 max 239330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239330 Ave neighs/atom = 119.66500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.577590620669, Press = 2.34119000471353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8408.6531 -8408.6531 -8486.1354 -8486.1354 299.86458 299.86458 23801.774 23801.774 -1201.9209 -1201.9209 31000 -8407.4331 -8407.4331 -8482.9426 -8482.9426 292.22933 292.22933 23824.204 23824.204 -2320.8993 -2320.8993 Loop time of 111.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.777 ns/day, 30.900 hours/ns, 8.990 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.06 | 111.06 | 111.06 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045519 | 0.045519 | 0.045519 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239030.0 ave 239030 max 239030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239030 Ave neighs/atom = 119.51500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.512647218837, Press = 1.75843739784246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8407.4331 -8407.4331 -8482.9426 -8482.9426 292.22933 292.22933 23824.204 23824.204 -2320.8993 -2320.8993 32000 -8409.6767 -8409.6767 -8484.3355 -8484.3355 288.93742 288.93742 23839.605 23839.605 -3715.4939 -3715.4939 Loop time of 108.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.034 hours/ns, 9.249 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.96 | 107.96 | 107.96 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045575 | 0.045575 | 0.045575 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.10 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238776.0 ave 238776 max 238776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238776 Ave neighs/atom = 119.38800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.536746251959, Press = 0.640508157939747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8409.6767 -8409.6767 -8484.3355 -8484.3355 288.93742 288.93742 23839.605 23839.605 -3715.4939 -3715.4939 33000 -8406.9746 -8406.9746 -8485.9119 -8485.9119 305.49549 305.49549 23820.542 23820.542 -2406.4122 -2406.4122 Loop time of 109.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.543 hours/ns, 9.095 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.76 | 109.76 | 109.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025413 | 0.025413 | 0.025413 | 0.0 | 0.02 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.15389 | 0.15389 | 0.15389 | 0.0 | 0.14 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238436.0 ave 238436 max 238436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238436 Ave neighs/atom = 119.21800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.530436651043, Press = 0.493699129971854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8406.9746 -8406.9746 -8485.9119 -8485.9119 305.49549 305.49549 23820.542 23820.542 -2406.4122 -2406.4122 34000 -8407.423 -8407.423 -8481.6861 -8481.6861 287.40595 287.40595 23797.284 23797.284 -421.69833 -421.69833 Loop time of 108.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.024 hours/ns, 9.252 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.94 | 107.94 | 107.94 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025249 | 0.025249 | 0.025249 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11434 | 0.11434 | 0.11434 | 0.0 | 0.11 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238630.0 ave 238630 max 238630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238630 Ave neighs/atom = 119.31500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.489808227802, Press = 1.04936714725725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8407.423 -8407.423 -8481.6861 -8481.6861 287.40595 287.40595 23797.284 23797.284 -421.69833 -421.69833 35000 -8405.8145 -8405.8145 -8483.0862 -8483.0862 299.04911 299.04911 23797.012 23797.012 -531.238 -531.238 Loop time of 106.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.660 hours/ns, 9.365 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.61 | 106.61 | 106.61 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.12 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239182.0 ave 239182 max 239182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239182 Ave neighs/atom = 119.59100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.523616642512, Press = 0.798085923954872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8405.8145 -8405.8145 -8483.0862 -8483.0862 299.04911 299.04911 23797.012 23797.012 -531.238 -531.238 36000 -8409.0755 -8409.0755 -8485.1954 -8485.1954 294.59191 294.59191 23789.72 23789.72 -307.65737 -307.65737 Loop time of 106.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.670 hours/ns, 9.362 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.63 | 106.63 | 106.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045296 | 0.045296 | 0.045296 | 0.0 | 0.04 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.12 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239184.0 ave 239184 max 239184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239184 Ave neighs/atom = 119.59200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.538480019627, Press = 0.245764647532556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8409.0755 -8409.0755 -8485.1954 -8485.1954 294.59191 294.59191 23789.72 23789.72 -307.65737 -307.65737 37000 -8408.9216 -8408.9216 -8483.7516 -8483.7516 289.5998 289.5998 23782.451 23782.451 266.49642 266.49642 Loop time of 107.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.946 hours/ns, 9.276 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025299 | 0.025299 | 0.025299 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.10 Other | | 0.01269 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239002.0 ave 239002 max 239002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239002 Ave neighs/atom = 119.50100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.618293779764, Press = -0.231582889015505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8408.9216 -8408.9216 -8483.7516 -8483.7516 289.5998 289.5998 23782.451 23782.451 266.49642 266.49642 38000 -8407.4149 -8407.4149 -8483.1947 -8483.1947 293.27573 293.27573 23765.515 23765.515 1631.3179 1631.3179 Loop time of 114.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.873 hours/ns, 8.715 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.47 | 114.47 | 114.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085525 | 0.085525 | 0.085525 | 0.0 | 0.07 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.16 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239330.0 ave 239330 max 239330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239330 Ave neighs/atom = 119.66500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.597292285849, Press = -0.145764551536816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8407.4149 -8407.4149 -8483.1947 -8483.1947 293.27573 293.27573 23765.515 23765.515 1631.3179 1631.3179 39000 -8410.9162 -8410.9162 -8486.6535 -8486.6535 293.11107 293.11107 23742.6 23742.6 2627.8297 2627.8297 Loop time of 112.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.771 ns/day, 31.118 hours/ns, 8.926 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.8 | 111.8 | 111.8 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065362 | 0.065362 | 0.065362 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.13 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239796.0 ave 239796 max 239796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239796 Ave neighs/atom = 119.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.533891007349, Press = 0.449653602544745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8410.9162 -8410.9162 -8486.6535 -8486.6535 293.11107 293.11107 23742.6 23742.6 2627.8297 2627.8297 40000 -8409.1334 -8409.1334 -8486.0878 -8486.0878 297.8215 297.8215 23751.451 23751.451 2264.8771 2264.8771 Loop time of 102.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.515 hours/ns, 9.742 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.48 | 102.48 | 102.48 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.12 Other | | 0.0309 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240044.0 ave 240044 max 240044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240044 Ave neighs/atom = 120.02200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.569348114108, Press = 1.51714933892063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8409.1334 -8409.1334 -8486.0878 -8486.0878 297.8215 297.8215 23751.451 23751.451 2264.8771 2264.8771 41000 -8406.017 -8406.017 -8483.2205 -8483.2205 298.78558 298.78558 23775.414 23775.414 996.11071 996.11071 Loop time of 109.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.366 hours/ns, 9.148 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.04 | 109.04 | 109.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055305 | 0.055305 | 0.055305 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.20903 | 0.20903 | 0.20903 | 0.0 | 0.19 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239848.0 ave 239848 max 239848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239848 Ave neighs/atom = 119.92400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.587857505928, Press = 1.96017436590198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8406.017 -8406.017 -8483.2205 -8483.2205 298.78558 298.78558 23775.414 23775.414 996.11071 996.11071 42000 -8408.6444 -8408.6444 -8484.2738 -8484.2738 292.69373 292.69373 23775.653 23775.653 783.01609 783.01609 Loop time of 106.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.626 hours/ns, 9.376 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.49 | 106.49 | 106.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048736 | 0.048736 | 0.048736 | 0.0 | 0.05 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.10 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239466.0 ave 239466 max 239466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239466 Ave neighs/atom = 119.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.585072251296, Press = 1.81685096993747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8408.6444 -8408.6444 -8484.2738 -8484.2738 292.69373 292.69373 23775.653 23775.653 783.01609 783.01609 43000 -8409.1693 -8409.1693 -8484.8787 -8484.8787 293.00289 293.00289 23773.39 23773.39 754.34064 754.34064 Loop time of 103.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.794 hours/ns, 9.647 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.45 | 103.45 | 103.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044265 | 0.044265 | 0.044265 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.12 Other | | 0.03088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239424.0 ave 239424 max 239424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239424 Ave neighs/atom = 119.71200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.573141958885, Press = 1.64451187041627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8409.1693 -8409.1693 -8484.8787 -8484.8787 293.00289 293.00289 23773.39 23773.39 754.34064 754.34064 44000 -8410.2201 -8410.2201 -8486.0216 -8486.0216 293.35983 293.35983 23757.737 23757.737 1730.101 1730.101 Loop time of 100.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.857 ns/day, 28.018 hours/ns, 9.914 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.66 | 100.66 | 100.66 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045693 | 0.045693 | 0.045693 | 0.0 | 0.05 Output | 6.02e-05 | 6.02e-05 | 6.02e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.15 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239526.0 ave 239526 max 239526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239526 Ave neighs/atom = 119.76300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.484114446595, Press = 2.57971863970575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8410.2201 -8410.2201 -8486.0216 -8486.0216 293.35983 293.35983 23757.737 23757.737 1730.101 1730.101 45000 -8405.8364 -8405.8364 -8483.847 -8483.847 301.90927 301.90927 23769.069 23769.069 1428.7686 1428.7686 Loop time of 105.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.338 hours/ns, 9.468 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.42 | 105.42 | 105.42 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045378 | 0.045378 | 0.045378 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.11 Other | | 0.03116 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239808.0 ave 239808 max 239808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239808 Ave neighs/atom = 119.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.479854916138, Press = 3.03344711943862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8405.8364 -8405.8364 -8483.847 -8483.847 301.90927 301.90927 23769.069 23769.069 1428.7686 1428.7686 46000 -8410.1183 -8410.1183 -8485.5286 -8485.5286 291.84574 291.84574 23778.458 23778.458 398.32845 398.32845 Loop time of 94.7263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.313 hours/ns, 10.557 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.481 | 94.481 | 94.481 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025475 | 0.025475 | 0.025475 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.18888 | 0.18888 | 0.18888 | 0.0 | 0.20 Other | | 0.03079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239656.0 ave 239656 max 239656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239656 Ave neighs/atom = 119.82800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.485298179211, Press = 3.24884978007018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8410.1183 -8410.1183 -8485.5286 -8485.5286 291.84574 291.84574 23778.458 23778.458 398.32845 398.32845 47000 -8412.9546 -8412.9546 -8487.3047 -8487.3047 287.74247 287.74247 23787.437 23787.437 -636.23452 -636.23452 Loop time of 96.7348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.871 hours/ns, 10.338 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.57 | 96.57 | 96.57 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045378 | 0.045378 | 0.045378 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239424.0 ave 239424 max 239424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239424 Ave neighs/atom = 119.71200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.46016249986, Press = 2.92819490523369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8412.9546 -8412.9546 -8487.3047 -8487.3047 287.74247 287.74247 23787.437 23787.437 -636.23452 -636.23452 48000 -8409.1252 -8409.1252 -8485.1856 -8485.1856 294.36156 294.36156 23797.691 23797.691 -948.39333 -948.39333 Loop time of 96.4286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.786 hours/ns, 10.370 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.231 | 96.231 | 96.231 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058789 | 0.058789 | 0.058789 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.11 Other | | 0.03074 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239268.0 ave 239268 max 239268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239268 Ave neighs/atom = 119.63400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.43031755688, Press = 1.85918922757265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8409.1252 -8409.1252 -8485.1856 -8485.1856 294.36156 294.36156 23797.691 23797.691 -948.39333 -948.39333 49000 -8406.6977 -8406.6977 -8483.4445 -8483.4445 297.01792 297.01792 23800.451 23800.451 -821.20745 -821.20745 Loop time of 97.3239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.034 hours/ns, 10.275 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.147 | 97.147 | 97.147 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056537 | 0.056537 | 0.056537 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.11 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239228.0 ave 239228 max 239228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239228 Ave neighs/atom = 119.61400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.368189335747, Press = 1.6114395382892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8406.6977 -8406.6977 -8483.4445 -8483.4445 297.01792 297.01792 23800.451 23800.451 -821.20745 -821.20745 50000 -8409.7324 -8409.7324 -8484.0134 -8484.0134 287.47501 287.47501 23796.812 23796.812 -802.29866 -802.29866 Loop time of 99.9552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.765 hours/ns, 10.004 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.81 | 99.81 | 99.81 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088271 | 0.088271 | 0.088271 | 0.0 | 0.09 Other | | 0.0312 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239058.0 ave 239058 max 239058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239058 Ave neighs/atom = 119.52900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.385926101145, Press = 1.30398934333348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8409.7324 -8409.7324 -8484.0134 -8484.0134 287.47501 287.47501 23796.812 23796.812 -802.29866 -802.29866 51000 -8406.4702 -8406.4702 -8482.157 -8482.157 292.91562 292.91562 23799.131 23799.131 -696.64506 -696.64506 Loop time of 91.7625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.942 ns/day, 25.490 hours/ns, 10.898 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.637 | 91.637 | 91.637 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.089414 | 0.089414 | 0.089414 | 0.0 | 0.10 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239286.0 ave 239286 max 239286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239286 Ave neighs/atom = 119.64300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.428553992057, Press = 1.2550972820438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8406.4702 -8406.4702 -8482.157 -8482.157 292.91562 292.91562 23799.131 23799.131 -696.64506 -696.64506 52000 -8408.5835 -8408.5835 -8484.7081 -8484.7081 294.60997 294.60997 23807.738 23807.738 -1579.6687 -1579.6687 Loop time of 92.7534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.932 ns/day, 25.765 hours/ns, 10.781 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.529 | 92.529 | 92.529 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070291 | 0.070291 | 0.070291 | 0.0 | 0.08 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.14285 | 0.14285 | 0.14285 | 0.0 | 0.15 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239358.0 ave 239358 max 239358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239358 Ave neighs/atom = 119.67900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.444238613802, Press = 1.04248239806482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8408.5835 -8408.5835 -8484.7081 -8484.7081 294.60997 294.60997 23807.738 23807.738 -1579.6687 -1579.6687 53000 -8406.4772 -8406.4772 -8485.7941 -8485.7941 306.96458 306.96458 23829.887 23829.887 -3182.4647 -3182.4647 Loop time of 95.8794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.633 hours/ns, 10.430 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.651 | 95.651 | 95.651 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047035 | 0.047035 | 0.047035 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.17038 | 0.17038 | 0.17038 | 0.0 | 0.18 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238842.0 ave 238842 max 238842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238842 Ave neighs/atom = 119.42100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.414581548578, Press = 0.256601351238003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8406.4772 -8406.4772 -8485.7941 -8485.7941 306.96458 306.96458 23829.887 23829.887 -3182.4647 -3182.4647 54000 -8410.1259 -8410.1259 -8482.3905 -8482.3905 279.67168 279.67168 23811.953 23811.953 -1745.2895 -1745.2895 Loop time of 96.2868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.746 hours/ns, 10.386 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.073 | 96.073 | 96.073 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.17792 | 0.17792 | 0.17792 | 0.0 | 0.18 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238522.0 ave 238522 max 238522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238522 Ave neighs/atom = 119.26100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.440074390832, Press = -0.172187713726395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8410.1259 -8410.1259 -8482.3905 -8482.3905 279.67168 279.67168 23811.953 23811.953 -1745.2895 -1745.2895 55000 -8405.6537 -8405.6537 -8484.0695 -8484.0695 303.47735 303.47735 23804.863 23804.863 -1138.5364 -1138.5364 Loop time of 93.5545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.987 hours/ns, 10.689 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.4 | 93.4 | 93.4 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.13 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238988.0 ave 238988 max 238988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238988 Ave neighs/atom = 119.49400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.481313583205, Press = 0.100812740831638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8405.6537 -8405.6537 -8484.0695 -8484.0695 303.47735 303.47735 23804.863 23804.863 -1138.5364 -1138.5364 56000 -8407.7675 -8407.7675 -8484.4539 -8484.4539 296.78421 296.78421 23791.436 23791.436 -328.51674 -328.51674 Loop time of 95.2487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.458 hours/ns, 10.499 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.062 | 95.062 | 95.062 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046182 | 0.046182 | 0.046182 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.12976 | 0.12976 | 0.12976 | 0.0 | 0.14 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239022.0 ave 239022 max 239022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239022 Ave neighs/atom = 119.51100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.492133248094, Press = 0.628863074581552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8407.7675 -8407.7675 -8484.4539 -8484.4539 296.78421 296.78421 23791.436 23791.436 -328.51674 -328.51674 57000 -8411.0579 -8411.0579 -8485.3549 -8485.3549 287.53711 287.53711 23782.096 23782.096 77.81671 77.81671 Loop time of 96.4588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.794 hours/ns, 10.367 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.224 | 96.224 | 96.224 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025692 | 0.025692 | 0.025692 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.21 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239104.0 ave 239104 max 239104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239104 Ave neighs/atom = 119.55200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50356508813, Press = 0.856189566688044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8411.0579 -8411.0579 -8485.3549 -8485.3549 287.53711 287.53711 23782.096 23782.096 77.81671 77.81671 58000 -8408.8844 -8408.8844 -8483.7451 -8483.7451 289.7187 289.7187 23784.635 23784.635 145.29162 145.29162 Loop time of 95.4647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.518 hours/ns, 10.475 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.297 | 95.297 | 95.297 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045896 | 0.045896 | 0.045896 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.12 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239362.0 ave 239362 max 239362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239362 Ave neighs/atom = 119.68100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.510531359454, Press = 0.875624372050059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8408.8844 -8408.8844 -8483.7451 -8483.7451 289.7187 289.7187 23784.635 23784.635 145.29162 145.29162 59000 -8405.7852 -8405.7852 -8482.8382 -8482.8382 298.20302 298.20302 23789.657 23789.657 66.870733 66.870733 Loop time of 98.9149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.476 hours/ns, 10.110 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.79 | 98.79 | 98.79 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025676 | 0.025676 | 0.025676 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088709 | 0.088709 | 0.088709 | 0.0 | 0.09 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239494.0 ave 239494 max 239494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239494 Ave neighs/atom = 119.74700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.500988355362, Press = 0.833441587101878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8405.7852 -8405.7852 -8482.8382 -8482.8382 298.20302 298.20302 23789.657 23789.657 66.870733 66.870733 60000 -8409.6208 -8409.6208 -8485.0547 -8485.0547 291.93698 291.93698 23776.461 23776.461 537.81583 537.81583 Loop time of 94.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.387 hours/ns, 10.527 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.849 | 94.849 | 94.849 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025611 | 0.025611 | 0.025611 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239448.0 ave 239448 max 239448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239448 Ave neighs/atom = 119.72400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.547750505562, Press = 0.751500363178637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8409.6208 -8409.6208 -8485.0547 -8485.0547 291.93698 291.93698 23776.461 23776.461 537.81583 537.81583 61000 -8404.9677 -8404.9677 -8482.9568 -8482.9568 301.82602 301.82602 23774.742 23774.742 1025.0498 1025.0498 Loop time of 93.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.880 hours/ns, 10.733 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.966 | 92.966 | 92.966 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.16 Other | | 0.03076 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239440.0 ave 239440 max 239440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239440 Ave neighs/atom = 119.72000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.552468096637, Press = 0.918159618306033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8404.9677 -8404.9677 -8482.9568 -8482.9568 301.82602 301.82602 23774.742 23774.742 1025.0498 1025.0498 62000 -8410.4796 -8410.4796 -8486.718 -8486.718 295.05042 295.05042 23765.251 23765.251 1086.135 1086.135 Loop time of 93.8022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.056 hours/ns, 10.661 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.607 | 93.607 | 93.607 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085716 | 0.085716 | 0.085716 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.098754 | 0.098754 | 0.098754 | 0.0 | 0.11 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239798.0 ave 239798 max 239798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239798 Ave neighs/atom = 119.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.584468723855, Press = 1.13616459935956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8410.4796 -8410.4796 -8486.718 -8486.718 295.05042 295.05042 23765.251 23765.251 1086.135 1086.135 63000 -8408.33 -8408.33 -8484.8745 -8484.8745 296.235 296.235 23761.359 23761.359 1627.9959 1627.9959 Loop time of 91.5688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.944 ns/day, 25.436 hours/ns, 10.921 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.364 | 91.364 | 91.364 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08566 | 0.08566 | 0.08566 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.12 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239822.0 ave 239822 max 239822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239822 Ave neighs/atom = 119.91100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.581581640858, Press = 1.46367797962031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8408.33 -8408.33 -8484.8745 -8484.8745 296.235 296.235 23761.359 23761.359 1627.9959 1627.9959 64000 -8412.0445 -8412.0445 -8487.2078 -8487.2078 290.88979 290.88979 23757.564 23757.564 1504.7523 1504.7523 Loop time of 97.5742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.104 hours/ns, 10.249 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.433 | 97.433 | 97.433 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025735 | 0.025735 | 0.025735 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089209 | 0.089209 | 0.089209 | 0.0 | 0.09 Other | | 0.0266 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239810.0 ave 239810 max 239810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239810 Ave neighs/atom = 119.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.527158774464, Press = 2.02887831442878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8412.0445 -8412.0445 -8487.2078 -8487.2078 290.88979 290.88979 23757.564 23757.564 1504.7523 1504.7523 65000 -8409.9743 -8409.9743 -8484.8773 -8484.8773 289.88235 289.88235 23774.907 23774.907 701.34844 701.34844 Loop time of 89.6294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.897 hours/ns, 11.157 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.455 | 89.455 | 89.455 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025576 | 0.025576 | 0.025576 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.15 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239764.0 ave 239764 max 239764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239764 Ave neighs/atom = 119.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.52786296189, Press = 2.09206006666747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8409.9743 -8409.9743 -8484.8773 -8484.8773 289.88235 289.88235 23774.907 23774.907 701.34844 701.34844 66000 -8409.1269 -8409.1269 -8485.1498 -8485.1498 294.21663 294.21663 23784.394 23784.394 -56.030107 -56.030107 Loop time of 82.7758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.993 hours/ns, 12.081 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.629 | 82.629 | 82.629 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.13 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239412.0 ave 239412 max 239412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239412 Ave neighs/atom = 119.70600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.553936052417, Press = 1.3237402136339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8409.1269 -8409.1269 -8485.1498 -8485.1498 294.21663 294.21663 23784.394 23784.394 -56.030107 -56.030107 67000 -8408.6461 -8408.6461 -8484.5567 -8484.5567 293.78188 293.78188 23786.292 23786.292 -75.918831 -75.918831 Loop time of 86.5831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.051 hours/ns, 11.550 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.395 | 86.395 | 86.395 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048388 | 0.048388 | 0.048388 | 0.0 | 0.06 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.15 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239210.0 ave 239210 max 239210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239210 Ave neighs/atom = 119.60500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.595202359379, Press = 0.921144748893268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8408.6461 -8408.6461 -8484.5567 -8484.5567 293.78188 293.78188 23786.292 23786.292 -75.918831 -75.918831 68000 -8406.3591 -8406.3591 -8483.15 -8483.15 297.18888 297.18888 23792.532 23792.532 -254.34655 -254.34655 Loop time of 85.6406 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.789 hours/ns, 11.677 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.51 | 85.51 | 85.51 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.093884 | 0.093884 | 0.093884 | 0.0 | 0.11 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239392.0 ave 239392 max 239392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239392 Ave neighs/atom = 119.69600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.603927319978, Press = 0.907598249621372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8406.3591 -8406.3591 -8483.15 -8483.15 297.18888 297.18888 23792.532 23792.532 -254.34655 -254.34655 69000 -8408.2699 -8408.2699 -8483.7086 -8483.7086 291.95531 291.95531 23790.989 23790.989 -213.3626 -213.3626 Loop time of 91.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.288 hours/ns, 10.984 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.905 | 90.905 | 90.905 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.095708 | 0.095708 | 0.095708 | 0.0 | 0.11 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239378.0 ave 239378 max 239378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239378 Ave neighs/atom = 119.68900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.646004058652, Press = 0.884219365457222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8408.2699 -8408.2699 -8483.7086 -8483.7086 291.95531 291.95531 23790.989 23790.989 -213.3626 -213.3626 70000 -8408.316 -8408.316 -8485.051 -8485.051 296.97205 296.97205 23800.5 23800.5 -1050.1201 -1050.1201 Loop time of 87.7544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.985 ns/day, 24.376 hours/ns, 11.395 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.627 | 87.627 | 87.627 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090761 | 0.090761 | 0.090761 | 0.0 | 0.10 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239478.0 ave 239478 max 239478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239478 Ave neighs/atom = 119.73900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.635687250155, Press = 0.785050323523189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8408.316 -8408.316 -8485.051 -8485.051 296.97205 296.97205 23800.5 23800.5 -1050.1201 -1050.1201 71000 -8408.9139 -8408.9139 -8483.1155 -8483.1155 287.16804 287.16804 23808.253 23808.253 -1402.4542 -1402.4542 Loop time of 86.7603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.100 hours/ns, 11.526 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.624 | 86.624 | 86.624 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.099247 | 0.099247 | 0.099247 | 0.0 | 0.11 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239034.0 ave 239034 max 239034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239034 Ave neighs/atom = 119.51700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.619164519019, Press = 0.774219332370121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8408.9139 -8408.9139 -8483.1155 -8483.1155 287.16804 287.16804 23808.253 23808.253 -1402.4542 -1402.4542 72000 -8405.5986 -8405.5986 -8482.4081 -8482.4081 297.26047 297.26047 23830.908 23830.908 -2767.5088 -2767.5088 Loop time of 86.8584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.127 hours/ns, 11.513 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.714 | 86.714 | 86.714 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025529 | 0.025529 | 0.025529 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.12 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238970.0 ave 238970 max 238970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238970 Ave neighs/atom = 119.48500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.59025415347, Press = 0.590954046627937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8405.5986 -8405.5986 -8482.4081 -8482.4081 297.26047 297.26047 23830.908 23830.908 -2767.5088 -2767.5088 73000 -8409.8405 -8409.8405 -8483.8868 -8483.8868 286.56658 286.56658 23828.798 23828.798 -2932.6451 -2932.6451 Loop time of 88.9894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.971 ns/day, 24.719 hours/ns, 11.237 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.821 | 88.821 | 88.821 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02596 | 0.02596 | 0.02596 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.12 Other | | 0.03088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238524.0 ave 238524 max 238524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238524 Ave neighs/atom = 119.26200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.612619419643, Press = 0.132830466839883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8409.8405 -8409.8405 -8483.8868 -8483.8868 286.56658 286.56658 23828.798 23828.798 -2932.6451 -2932.6451 74000 -8406.6079 -8406.6079 -8481.8153 -8481.8153 291.0605 291.0605 23823.373 23823.373 -2146.7356 -2146.7356 Loop time of 86.0827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.004 ns/day, 23.912 hours/ns, 11.617 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.908 | 85.908 | 85.908 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13859 | 0.13859 | 0.13859 | 0.0 | 0.16 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238666.0 ave 238666 max 238666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238666 Ave neighs/atom = 119.33300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.642147509347, Press = 0.0345959923825809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8406.6079 -8406.6079 -8481.8153 -8481.8153 291.0605 291.0605 23823.373 23823.373 -2146.7356 -2146.7356 75000 -8408.0458 -8408.0458 -8483.3759 -8483.3759 291.53563 291.53563 23805.414 23805.414 -1099.3833 -1099.3833 Loop time of 87.0019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.993 ns/day, 24.167 hours/ns, 11.494 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.817 | 86.817 | 86.817 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045512 | 0.045512 | 0.045512 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 0.15 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238916.0 ave 238916 max 238916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238916 Ave neighs/atom = 119.45800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.657014798645, Press = 0.176985706201471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8408.0458 -8408.0458 -8483.3759 -8483.3759 291.53563 291.53563 23805.414 23805.414 -1099.3833 -1099.3833 76000 -8411.4197 -8411.4197 -8486.7022 -8486.7022 291.35112 291.35112 23789.036 23789.036 -519.36563 -519.36563 Loop time of 88.2155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.504 hours/ns, 11.336 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.02 | 88.02 | 88.02 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.18 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239062.0 ave 239062 max 239062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239062 Ave neighs/atom = 119.53100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.665671894621, Press = 0.336606474626926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8411.4197 -8411.4197 -8486.7022 -8486.7022 291.35112 291.35112 23789.036 23789.036 -519.36563 -519.36563 77000 -8406.2455 -8406.2455 -8481.8618 -8481.8618 292.6428 292.6428 23786.205 23786.205 445.25527 445.25527 Loop time of 87.1119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.198 hours/ns, 11.479 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.984 | 86.984 | 86.984 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09133 | 0.09133 | 0.09133 | 0.0 | 0.10 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239188.0 ave 239188 max 239188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239188 Ave neighs/atom = 119.59400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.673895097228, Press = 0.361165198253263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8406.2455 -8406.2455 -8481.8618 -8481.8618 292.6428 292.6428 23786.205 23786.205 445.25527 445.25527 78000 -8407.8969 -8407.8969 -8483.7064 -8483.7064 293.39079 293.39079 23775.299 23775.299 742.28782 742.28782 Loop time of 84.3644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.435 hours/ns, 11.853 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.172 | 84.172 | 84.172 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053727 | 0.053727 | 0.053727 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.15 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239488.0 ave 239488 max 239488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239488 Ave neighs/atom = 119.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.652278164506, Press = 0.312205046501944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8407.8969 -8407.8969 -8483.7064 -8483.7064 293.39079 293.39079 23775.299 23775.299 742.28782 742.28782 79000 -8408.8727 -8408.8727 -8483.3073 -8483.3073 288.06955 288.06955 23760.442 23760.442 1962.0011 1962.0011 Loop time of 81.0586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.516 hours/ns, 12.337 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.878 | 80.878 | 80.878 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039959 | 0.039959 | 0.039959 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.16 Other | | 0.01146 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239792.0 ave 239792 max 239792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239792 Ave neighs/atom = 119.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.643812946221, Press = 0.242244164854014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8408.8727 -8408.8727 -8483.3073 -8483.3073 288.06955 288.06955 23760.442 23760.442 1962.0011 1962.0011 80000 -8407.2803 -8407.2803 -8485.8733 -8485.8733 304.16309 304.16309 23751.371 23751.371 2406.3262 2406.3262 Loop time of 84.2538 on 1 procs for 1000 steps with 2000 atoms Performance: 1.025 ns/day, 23.404 hours/ns, 11.869 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.126 | 84.126 | 84.126 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025927 | 0.025927 | 0.025927 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091267 | 0.091267 | 0.091267 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239970.0 ave 239970 max 239970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239970 Ave neighs/atom = 119.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.634920557439, Press = 0.593058777830906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8407.2803 -8407.2803 -8485.8733 -8485.8733 304.16309 304.16309 23751.371 23751.371 2406.3262 2406.3262 81000 -8407.0569 -8407.0569 -8482.8911 -8482.8911 293.4863 293.4863 23744.136 23744.136 3108.3167 3108.3167 Loop time of 79.8859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.191 hours/ns, 12.518 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.761 | 79.761 | 79.761 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088326 | 0.088326 | 0.088326 | 0.0 | 0.11 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239888.0 ave 239888 max 239888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239888 Ave neighs/atom = 119.94400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.654591637619, Press = 0.956901420612542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8407.0569 -8407.0569 -8482.8911 -8482.8911 293.4863 293.4863 23744.136 23744.136 3108.3167 3108.3167 82000 -8409.8267 -8409.8267 -8486.1973 -8486.1973 295.56238 295.56238 23759.352 23759.352 1622.2365 1622.2365 Loop time of 79.2397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.011 hours/ns, 12.620 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.115 | 79.115 | 79.115 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088475 | 0.088475 | 0.088475 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239964.0 ave 239964 max 239964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239964 Ave neighs/atom = 119.98200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.665133242137, Press = 1.05293591554687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8409.8267 -8409.8267 -8486.1973 -8486.1973 295.56238 295.56238 23759.352 23759.352 1622.2365 1622.2365 83000 -8405.3239 -8405.3239 -8483.0287 -8483.0287 300.72546 300.72546 23781.427 23781.427 653.40417 653.40417 Loop time of 83.3515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.153 hours/ns, 11.997 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.207 | 83.207 | 83.207 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.03 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.13 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239924.0 ave 239924 max 239924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239924 Ave neighs/atom = 119.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.68237418024, Press = 0.800512782037667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8405.3239 -8405.3239 -8483.0287 -8483.0287 300.72546 300.72546 23781.427 23781.427 653.40417 653.40417 84000 -8407.8541 -8407.8541 -8483.6869 -8483.6869 293.48109 293.48109 23781.96 23781.96 348.52903 348.52903 Loop time of 82.909 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.030 hours/ns, 12.061 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.765 | 82.765 | 82.765 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025549 | 0.025549 | 0.025549 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.13 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239426.0 ave 239426 max 239426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239426 Ave neighs/atom = 119.71300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.691566251829, Press = 0.76936051048321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8407.8541 -8407.8541 -8483.6869 -8483.6869 293.48109 293.48109 23781.96 23781.96 348.52903 348.52903 85000 -8410.3728 -8410.3728 -8483.3652 -8483.3652 282.48789 282.48789 23780.828 23780.828 439.06475 439.06475 Loop time of 80.4868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.357 hours/ns, 12.424 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.362 | 80.362 | 80.362 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087964 | 0.087964 | 0.087964 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239492.0 ave 239492 max 239492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239492 Ave neighs/atom = 119.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.685025099839, Press = 0.751543609256086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8410.3728 -8410.3728 -8483.3652 -8483.3652 282.48789 282.48789 23780.828 23780.828 439.06475 439.06475 86000 -8408.162 -8408.162 -8484.5705 -8484.5705 295.70875 295.70875 23797.686 23797.686 -824.47511 -824.47511 Loop time of 81.4598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.061 ns/day, 22.628 hours/ns, 12.276 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.295 | 81.295 | 81.295 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045323 | 0.045323 | 0.045323 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.13 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239490.0 ave 239490 max 239490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239490 Ave neighs/atom = 119.74500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.642490641209, Press = 1.2887792311209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8408.162 -8408.162 -8484.5705 -8484.5705 295.70875 295.70875 23797.686 23797.686 -824.47511 -824.47511 87000 -8411.632 -8411.632 -8486.763 -8486.763 290.76493 290.76493 23806.225 23806.225 -1765.7446 -1765.7446 Loop time of 82.4933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.047 ns/day, 22.915 hours/ns, 12.122 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.328 | 82.328 | 82.328 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 0.03 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.12906 | 0.12906 | 0.12906 | 0.0 | 0.16 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239342.0 ave 239342 max 239342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239342 Ave neighs/atom = 119.67100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.620783964001, Press = 1.28681387715444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8411.632 -8411.632 -8486.763 -8486.763 290.76493 290.76493 23806.225 23806.225 -1765.7446 -1765.7446 88000 -8407.9094 -8407.9094 -8485.926 -8485.926 301.93252 301.93252 23812.163 23812.163 -1836.0651 -1836.0651 Loop time of 79.7153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.143 hours/ns, 12.545 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.551 | 79.551 | 79.551 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.16 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238968.0 ave 238968 max 238968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238968 Ave neighs/atom = 119.48400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.592988757232, Press = 0.893730471768396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8407.9094 -8407.9094 -8485.926 -8485.926 301.93252 301.93252 23812.163 23812.163 -1836.0651 -1836.0651 89000 -8411.3648 -8411.3648 -8485.0638 -8485.0638 285.2227 285.2227 23803.604 23803.604 -1347.5831 -1347.5831 Loop time of 80.7425 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.428 hours/ns, 12.385 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.615 | 80.615 | 80.615 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.091175 | 0.091175 | 0.091175 | 0.0 | 0.11 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238682.0 ave 238682 max 238682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238682 Ave neighs/atom = 119.34100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.573942503411, Press = 0.554977859578346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8411.3648 -8411.3648 -8485.0638 -8485.0638 285.2227 285.2227 23803.604 23803.604 -1347.5831 -1347.5831 90000 -8409.3394 -8409.3394 -8485.3127 -8485.3127 294.0245 294.0245 23806.236 23806.236 -1413.1893 -1413.1893 Loop time of 80.7074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.071 ns/day, 22.419 hours/ns, 12.390 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.519 | 80.519 | 80.519 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046103 | 0.046103 | 0.046103 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.16 Other | | 0.01179 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239066.0 ave 239066 max 239066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239066 Ave neighs/atom = 119.53300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.585153549428, Press = 0.411299569061149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8409.3394 -8409.3394 -8485.3127 -8485.3127 294.0245 294.0245 23806.236 23806.236 -1413.1893 -1413.1893 91000 -8405.7312 -8405.7312 -8482.2772 -8482.2772 296.24117 296.24117 23806.491 23806.491 -1056.156 -1056.156 Loop time of 84.1071 on 1 procs for 1000 steps with 2000 atoms Performance: 1.027 ns/day, 23.363 hours/ns, 11.890 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.966 | 83.966 | 83.966 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.094218 | 0.094218 | 0.094218 | 0.0 | 0.11 Other | | 0.01156 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238906.0 ave 238906 max 238906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238906 Ave neighs/atom = 119.45300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.600800269386, Press = 0.301759575034615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8405.7312 -8405.7312 -8482.2772 -8482.2772 296.24117 296.24117 23806.491 23806.491 -1056.156 -1056.156 92000 -8410.8215 -8410.8215 -8483.0989 -8483.0989 279.72077 279.72077 23810.123 23810.123 -1599.4282 -1599.4282 Loop time of 84.664 on 1 procs for 1000 steps with 2000 atoms Performance: 1.021 ns/day, 23.518 hours/ns, 11.811 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.513 | 84.513 | 84.513 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047579 | 0.047579 | 0.047579 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091859 | 0.091859 | 0.091859 | 0.0 | 0.11 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239174.0 ave 239174 max 239174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239174 Ave neighs/atom = 119.58700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.618497328929, Press = 0.0512972569176029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8410.8215 -8410.8215 -8483.0989 -8483.0989 279.72077 279.72077 23810.123 23810.123 -1599.4282 -1599.4282 93000 -8409.1463 -8409.1463 -8482.4183 -8482.4183 283.57041 283.57041 23820.483 23820.483 -2215.4408 -2215.4408 Loop time of 83.6204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.033 ns/day, 23.228 hours/ns, 11.959 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.489 | 83.489 | 83.489 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02698 | 0.02698 | 0.02698 | 0.0 | 0.03 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.093054 | 0.093054 | 0.093054 | 0.0 | 0.11 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239054.0 ave 239054 max 239054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239054 Ave neighs/atom = 119.52700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.611528361279, Press = -0.565366155453361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8409.1463 -8409.1463 -8482.4183 -8482.4183 283.57041 283.57041 23820.483 23820.483 -2215.4408 -2215.4408 94000 -8408.1962 -8408.1962 -8484.4906 -8484.4906 295.26752 295.26752 23802.695 23802.695 -1133.8191 -1133.8191 Loop time of 86.0495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.004 ns/day, 23.903 hours/ns, 11.621 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.878 | 85.878 | 85.878 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.16 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238830.0 ave 238830 max 238830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238830 Ave neighs/atom = 119.41500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.580808856753, Press = -0.418860857926764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8408.1962 -8408.1962 -8484.4906 -8484.4906 295.26752 295.26752 23802.695 23802.695 -1133.8191 -1133.8191 95000 -8408.2183 -8408.2183 -8485.4755 -8485.4755 298.99359 298.99359 23787.495 23787.495 -192.27547 -192.27547 Loop time of 87.9987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.444 hours/ns, 11.364 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.829 | 87.829 | 87.829 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067191 | 0.067191 | 0.067191 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091325 | 0.091325 | 0.091325 | 0.0 | 0.10 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239130.0 ave 239130 max 239130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239130 Ave neighs/atom = 119.56500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.562331969446, Press = -0.0137615156784848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8408.2183 -8408.2183 -8485.4755 -8485.4755 298.99359 298.99359 23787.495 23787.495 -192.27547 -192.27547 96000 -8408.7391 -8408.7391 -8485.0017 -8485.0017 295.14436 295.14436 23779.152 23779.152 456.34071 456.34071 Loop time of 87.9152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.421 hours/ns, 11.375 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.783 | 87.783 | 87.783 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026827 | 0.026827 | 0.026827 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.0934 | 0.0934 | 0.0934 | 0.0 | 0.11 Other | | 0.01145 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239326.0 ave 239326 max 239326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239326 Ave neighs/atom = 119.66300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.530879947344, Press = 0.228524906644891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8408.7391 -8408.7391 -8485.0017 -8485.0017 295.14436 295.14436 23779.152 23779.152 456.34071 456.34071 97000 -8412.3998 -8412.3998 -8486.5904 -8486.5904 287.12529 287.12529 23774.154 23774.154 520.75975 520.75975 Loop time of 87.1853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.218 hours/ns, 11.470 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.033 | 87.033 | 87.033 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027272 | 0.027272 | 0.027272 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.13 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239402.0 ave 239402 max 239402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239402 Ave neighs/atom = 119.70100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.519630329761, Press = 0.252915131565697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8412.3998 -8412.3998 -8486.5904 -8486.5904 287.12529 287.12529 23774.154 23774.154 520.75975 520.75975 98000 -8408.1713 -8408.1713 -8484.0428 -8484.0428 293.63073 293.63073 23773.345 23773.345 931.96211 931.96211 Loop time of 86.1692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.003 ns/day, 23.936 hours/ns, 11.605 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.998 | 85.998 | 85.998 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046843 | 0.046843 | 0.046843 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.13 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239588.0 ave 239588 max 239588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239588 Ave neighs/atom = 119.79400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.496153828102, Press = 0.249717928995335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8408.1713 -8408.1713 -8484.0428 -8484.0428 293.63073 293.63073 23773.345 23773.345 931.96211 931.96211 99000 -8411.7428 -8411.7428 -8487.1727 -8487.1727 291.92124 291.92124 23749.209 23749.209 2148.6143 2148.6143 Loop time of 88.7556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.654 hours/ns, 11.267 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.545 | 88.545 | 88.545 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027026 | 0.027026 | 0.027026 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.17236 | 0.17236 | 0.17236 | 0.0 | 0.19 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239604.0 ave 239604 max 239604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239604 Ave neighs/atom = 119.80200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.470481578438, Press = 0.369136949917166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8411.7428 -8411.7428 -8487.1727 -8487.1727 291.92124 291.92124 23749.209 23749.209 2148.6143 2148.6143 100000 -8407.9732 -8407.9732 -8485.4777 -8485.4777 299.95038 299.95038 23751.601 23751.601 2367.3091 2367.3091 Loop time of 85.6471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.791 hours/ns, 11.676 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.485 | 85.485 | 85.485 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026844 | 0.026844 | 0.026844 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.14 Other | | 0.01129 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239910.0 ave 239910 max 239910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239910 Ave neighs/atom = 119.95500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.456577594244, Press = 0.622811110058103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8407.9732 -8407.9732 -8485.4777 -8485.4777 299.95038 299.95038 23751.601 23751.601 2367.3091 2367.3091 101000 -8411.8559 -8411.8559 -8486.4635 -8486.4635 288.7394 288.7394 23750.874 23750.874 2108.2878 2108.2878 Loop time of 87.2276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.230 hours/ns, 11.464 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.057 | 87.057 | 87.057 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.15 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239826.0 ave 239826 max 239826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239826 Ave neighs/atom = 119.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.432556468984, Press = 0.826448091887369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8411.8559 -8411.8559 -8486.4635 -8486.4635 288.7394 288.7394 23750.874 23750.874 2108.2878 2108.2878 102000 -8409.4197 -8409.4197 -8485.5088 -8485.5088 294.473 294.473 23761.817 23761.817 1602.0695 1602.0695 Loop time of 86.9758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.993 ns/day, 24.160 hours/ns, 11.497 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.825 | 86.825 | 86.825 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.092121 | 0.092121 | 0.092121 | 0.0 | 0.11 Other | | 0.03139 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239864.0 ave 239864 max 239864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239864 Ave neighs/atom = 119.93200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.436497611836, Press = 0.907159816318265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8409.4197 -8409.4197 -8485.5088 -8485.5088 294.473 294.473 23761.817 23761.817 1602.0695 1602.0695 103000 -8407.089 -8407.089 -8481.3837 -8481.3837 287.52836 287.52836 23774.356 23774.356 1311.6219 1311.6219 Loop time of 88.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.576 hours/ns, 11.303 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.343 | 88.343 | 88.343 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02699 | 0.02699 | 0.02699 | 0.0 | 0.03 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.093014 | 0.093014 | 0.093014 | 0.0 | 0.11 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239630.0 ave 239630 max 239630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239630 Ave neighs/atom = 119.81500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.438916741606, Press = 0.941694099950351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8407.089 -8407.089 -8481.3837 -8481.3837 287.52836 287.52836 23774.356 23774.356 1311.6219 1311.6219 104000 -8410.8247 -8410.8247 -8484.8099 -8484.8099 286.33028 286.33028 23777.472 23777.472 383.37974 383.37974 Loop time of 90.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.016 hours/ns, 11.104 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.847 | 89.847 | 89.847 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047104 | 0.047104 | 0.047104 | 0.0 | 0.05 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.17 Other | | 0.01151 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.429008161191, Press = 0.914264682750374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8410.8247 -8410.8247 -8484.8099 -8484.8099 286.33028 286.33028 23777.472 23777.472 383.37974 383.37974 105000 -8407.8432 -8407.8432 -8484.0516 -8484.0516 294.93435 294.93435 23793.456 23793.456 -434.15107 -434.15107 Loop time of 85.4304 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.731 hours/ns, 11.705 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.279 | 85.279 | 85.279 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.092143 | 0.092143 | 0.092143 | 0.0 | 0.11 Other | | 0.03165 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239708.0 ave 239708 max 239708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239708 Ave neighs/atom = 119.85400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.403817690875, Press = 0.886861061065657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8407.8432 -8407.8432 -8484.0516 -8484.0516 294.93435 294.93435 23793.456 23793.456 -434.15107 -434.15107 106000 -8407.3491 -8407.3491 -8483.4555 -8483.4555 294.53978 294.53978 23806.669 23806.669 -1247.5669 -1247.5669 Loop time of 89.4757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.966 ns/day, 24.854 hours/ns, 11.176 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.322 | 89.322 | 89.322 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02803 | 0.02803 | 0.02803 | 0.0 | 0.03 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.11399 | 0.11399 | 0.11399 | 0.0 | 0.13 Other | | 0.01161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239104.0 ave 239104 max 239104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239104 Ave neighs/atom = 119.55200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.385643708376, Press = 0.777557919582675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8407.3491 -8407.3491 -8483.4555 -8483.4555 294.53978 294.53978 23806.669 23806.669 -1247.5669 -1247.5669 107000 -8412.128 -8412.128 -8485.1439 -8485.1439 282.57884 282.57884 23835.241 23835.241 -3557.5223 -3557.5223 Loop time of 85.9717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.005 ns/day, 23.881 hours/ns, 11.632 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.778 | 85.778 | 85.778 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029501 | 0.029501 | 0.029501 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.18 Other | | 0.0121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238950.0 ave 238950 max 238950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238950 Ave neighs/atom = 119.47500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.366669291499, Press = 0.970158852474557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8412.128 -8412.128 -8485.1439 -8485.1439 282.57884 282.57884 23835.241 23835.241 -3557.5223 -3557.5223 108000 -8407.0466 -8407.0466 -8482.7293 -8482.7293 292.90007 292.90007 23835.074 23835.074 -3141.4327 -3141.4327 Loop time of 85.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.825 hours/ns, 11.659 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.607 | 85.607 | 85.607 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.15 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238584.0 ave 238584 max 238584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238584 Ave neighs/atom = 119.29200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.348880518627, Press = 0.657163051630054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8407.0466 -8407.0466 -8482.7293 -8482.7293 292.90007 292.90007 23835.074 23835.074 -3141.4327 -3141.4327 109000 -8410.1439 -8410.1439 -8485.0421 -8485.0421 289.86389 289.86389 23810.096 23810.096 -1722.3945 -1722.3945 Loop time of 84.0216 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.339 hours/ns, 11.902 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.869 | 83.869 | 83.869 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026934 | 0.026934 | 0.026934 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.14 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238430.0 ave 238430 max 238430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238430 Ave neighs/atom = 119.21500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.355363278992, Press = 0.348633045720679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8410.1439 -8410.1439 -8485.0421 -8485.0421 289.86389 289.86389 23810.096 23810.096 -1722.3945 -1722.3945 110000 -8407.4547 -8407.4547 -8485.1707 -8485.1707 300.76883 300.76883 23810.799 23810.799 -1783.0954 -1783.0954 Loop time of 87.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.438 hours/ns, 11.367 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.84 | 87.84 | 87.84 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027286 | 0.027286 | 0.027286 | 0.0 | 0.03 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.09726 | 0.09726 | 0.09726 | 0.0 | 0.11 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238674.0 ave 238674 max 238674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238674 Ave neighs/atom = 119.33700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.347142441897, Press = 0.251658093305043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8407.4547 -8407.4547 -8485.1707 -8485.1707 300.76883 300.76883 23810.799 23810.799 -1783.0954 -1783.0954 111000 -8406.7938 -8406.7938 -8483.8898 -8483.8898 298.36944 298.36944 23806.346 23806.346 -1271.8794 -1271.8794 Loop time of 86.4833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.023 hours/ns, 11.563 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.292 | 86.292 | 86.292 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067183 | 0.067183 | 0.067183 | 0.0 | 0.08 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.13 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238854.0 ave 238854 max 238854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238854 Ave neighs/atom = 119.42700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23786.3848962667 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0