# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.03330184519291*${_u_distance} variable latticeconst_converted equal 4.03330184519291*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03330184519291 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.333 40.333 40.333) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000449181 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65611.8336561544 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*1*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65611.8336561544*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65611.8336561544 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13327.289 -13327.289 -13478.822 -13478.822 293.15 293.15 65611.834 65611.834 2466.8263 2466.8263 1000 -13151.145 -13151.145 -13308.597 -13308.597 304.60247 304.60247 66876.766 66876.766 604.7809 604.7809 Loop time of 49.987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.885 hours/ns, 20.005 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.267 | 49.267 | 49.267 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20249 | 0.20249 | 0.20249 | 0.0 | 0.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.47574 | 0.47574 | 0.47574 | 0.0 | 0.95 Other | | 0.04136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13151.145 -13151.145 -13308.597 -13308.597 304.60247 304.60247 66876.766 66876.766 604.7809 604.7809 2000 -13171.135 -13171.135 -13320.727 -13320.727 289.39636 289.39636 66847.318 66847.318 -202.53923 -202.53923 Loop time of 49.5323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.759 hours/ns, 20.189 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.808 | 48.808 | 48.808 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.29 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.50879 | 0.50879 | 0.50879 | 0.0 | 1.03 Other | | 0.07157 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590388 ave 590388 max 590388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590388 Ave neighs/atom = 147.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13171.135 -13171.135 -13320.727 -13320.727 289.39636 289.39636 66847.318 66847.318 -202.53923 -202.53923 3000 -13158.756 -13158.756 -13311.901 -13311.901 296.26975 296.26975 66967.191 66967.191 -709.89384 -709.89384 Loop time of 47.5872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.219 hours/ns, 21.014 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.775 | 46.775 | 46.775 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18359 | 0.18359 | 0.18359 | 0.0 | 0.39 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.53679 | 0.53679 | 0.53679 | 0.0 | 1.13 Other | | 0.09152 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589842 ave 589842 max 589842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589842 Ave neighs/atom = 147.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13158.756 -13158.756 -13311.901 -13311.901 296.26975 296.26975 66967.191 66967.191 -709.89384 -709.89384 4000 -13168.291 -13168.291 -13316.495 -13316.495 286.71108 286.71108 66913.182 66913.182 -527.93575 -527.93575 Loop time of 49.6111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.781 hours/ns, 20.157 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.77 | 48.77 | 48.77 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61634 | 0.61634 | 0.61634 | 0.0 | 1.24 Other | | 0.04154 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588888 ave 588888 max 588888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588888 Ave neighs/atom = 147.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13168.291 -13168.291 -13316.495 -13316.495 286.71108 286.71108 66913.182 66913.182 -527.93575 -527.93575 5000 -13161.39 -13161.39 -13313.606 -13313.606 294.47209 294.47209 66883.639 66883.639 52.562499 52.562499 Loop time of 48.0745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.354 hours/ns, 20.801 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.403 | 47.403 | 47.403 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42712 | 0.42712 | 0.42712 | 0.0 | 0.89 Other | | 0.09145 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589380 ave 589380 max 589380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589380 Ave neighs/atom = 147.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.921156957973, Press = 585.130205699259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13161.39 -13161.39 -13313.606 -13313.606 294.47209 294.47209 66883.639 66883.639 52.562499 52.562499 6000 -13166.861 -13166.861 -13318.229 -13318.229 292.83108 292.83108 66791.844 66791.844 587.77949 587.77949 Loop time of 43.699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.139 hours/ns, 22.884 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.852 | 42.852 | 42.852 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10277 | 0.10277 | 0.10277 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.62243 | 0.62243 | 0.62243 | 0.0 | 1.42 Other | | 0.1219 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589876 ave 589876 max 589876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589876 Ave neighs/atom = 147.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.042749639498, Press = 34.6502098323055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13166.861 -13166.861 -13318.229 -13318.229 292.83108 292.83108 66791.844 66791.844 587.77949 587.77949 7000 -13160.877 -13160.877 -13313.52 -13313.52 295.2977 295.2977 66812.794 66812.794 961.5073 961.5073 Loop time of 44.1047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.673 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.406 | 43.406 | 43.406 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46409 | 0.46409 | 0.46409 | 0.0 | 1.05 Other | | 0.08112 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590840 ave 590840 max 590840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590840 Ave neighs/atom = 147.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274548291262, Press = 5.78573806517647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13160.877 -13160.877 -13313.52 -13313.52 295.2977 295.2977 66812.794 66812.794 961.5073 961.5073 8000 -13165.192 -13165.192 -13315.713 -13315.713 291.19245 291.19245 66828.203 66828.203 511.39571 511.39571 Loop time of 44.6014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.389 hours/ns, 22.421 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19403 | 0.19403 | 0.19403 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46396 | 0.46396 | 0.46396 | 0.0 | 1.04 Other | | 0.04171 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590878 ave 590878 max 590878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590878 Ave neighs/atom = 147.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.055808655339, Press = -4.30784588868891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13165.192 -13165.192 -13315.713 -13315.713 291.19245 291.19245 66828.203 66828.203 511.39571 511.39571 9000 -13164.525 -13164.525 -13314.051 -13314.051 289.2691 289.2691 66915.549 66915.549 -349.19525 -349.19525 Loop time of 44.2115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.281 hours/ns, 22.619 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.549 | 43.549 | 43.549 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44724 | 0.44724 | 0.44724 | 0.0 | 1.01 Other | | 0.06179 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590468 ave 590468 max 590468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590468 Ave neighs/atom = 147.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842357888693, Press = 2.69185145213782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13164.525 -13164.525 -13314.051 -13314.051 289.2691 289.2691 66915.549 66915.549 -349.19525 -349.19525 10000 -13168.412 -13168.412 -13316.654 -13316.654 286.78488 286.78488 66876.902 66876.902 -51.02065 -51.02065 Loop time of 44.3326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.557 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.513 | 43.513 | 43.513 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23373 | 0.23373 | 0.23373 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.56382 | 0.56382 | 0.56382 | 0.0 | 1.27 Other | | 0.02158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589700 ave 589700 max 589700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589700 Ave neighs/atom = 147.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.620003159874, Press = 9.32485552821746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13168.412 -13168.412 -13316.654 -13316.654 286.78488 286.78488 66876.902 66876.902 -51.02065 -51.02065 11000 -13161.185 -13161.185 -13313.03 -13313.03 293.7548 293.7548 66839.507 66839.507 543.04369 543.04369 Loop time of 42.3367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.760 hours/ns, 23.620 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.55 | 41.55 | 41.55 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25372 | 0.25372 | 0.25372 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47138 | 0.47138 | 0.47138 | 0.0 | 1.11 Other | | 0.0616 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589946 ave 589946 max 589946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589946 Ave neighs/atom = 147.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.588101658157, Press = 7.28051398192165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13161.185 -13161.185 -13313.03 -13313.03 293.7548 293.7548 66839.507 66839.507 543.04369 543.04369 12000 -13167.989 -13167.989 -13317.952 -13317.952 290.11346 290.11346 66739.509 66739.509 1298.1064 1298.1064 Loop time of 41.5729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.548 hours/ns, 24.054 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.775 | 40.775 | 40.775 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26268 | 0.26268 | 0.26268 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49306 | 0.49306 | 0.49306 | 0.0 | 1.19 Other | | 0.04163 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590556 ave 590556 max 590556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590556 Ave neighs/atom = 147.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.54212924786, Press = 2.70857383466664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13167.989 -13167.989 -13317.952 -13317.952 290.11346 290.11346 66739.509 66739.509 1298.1064 1298.1064 13000 -13162.239 -13162.239 -13313.812 -13313.812 293.22884 293.22884 66916.223 66916.223 -348.16739 -348.16739 Loop time of 43.5671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.102 hours/ns, 22.953 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.9 | 42.9 | 42.9 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51876 | 0.51876 | 0.51876 | 0.0 | 1.19 Other | | 0.02161 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591440 ave 591440 max 591440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591440 Ave neighs/atom = 147.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.478385327414, Press = -3.03445715365273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13162.239 -13162.239 -13313.812 -13313.812 293.22884 293.22884 66916.223 66916.223 -348.16739 -348.16739 14000 -13166.123 -13166.123 -13312.983 -13312.983 284.1113 284.1113 66936.253 66936.253 -575.29388 -575.29388 Loop time of 45.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.501 hours/ns, 22.220 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.086 | 44.086 | 44.086 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16357 | 0.16357 | 0.16357 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.69348 | 0.69348 | 0.69348 | 0.0 | 1.54 Other | | 0.06182 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590034 ave 590034 max 590034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590034 Ave neighs/atom = 147.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.488032376242, Press = 2.74261025036881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13166.123 -13166.123 -13312.983 -13312.983 284.1113 284.1113 66936.253 66936.253 -575.29388 -575.29388 15000 -13162.882 -13162.882 -13315.228 -13315.228 294.72396 294.72396 66907.048 66907.048 -401.66081 -401.66081 Loop time of 43.1371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.003 ns/day, 11.983 hours/ns, 23.182 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.226 | 42.226 | 42.226 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2036 | 0.2036 | 0.2036 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61476 | 0.61476 | 0.61476 | 0.0 | 1.43 Other | | 0.09221 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589358 ave 589358 max 589358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589358 Ave neighs/atom = 147.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.438751884704, Press = 3.76103547886131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13162.882 -13162.882 -13315.228 -13315.228 294.72396 294.72396 66907.048 66907.048 -401.66081 -401.66081 16000 -13164.415 -13164.415 -13316.758 -13316.758 294.71749 294.71749 66873.056 66873.056 -40.436641 -40.436641 Loop time of 43.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.041 hours/ns, 23.070 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.355 | 42.355 | 42.355 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25401 | 0.25401 | 0.25401 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.57369 | 0.57369 | 0.57369 | 0.0 | 1.32 Other | | 0.1633 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589630 ave 589630 max 589630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589630 Ave neighs/atom = 147.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.379534504414, Press = 1.8799424973834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13164.415 -13164.415 -13316.758 -13316.758 294.71749 294.71749 66873.056 66873.056 -40.436641 -40.436641 17000 -13163.67 -13163.67 -13318.868 -13318.868 300.24021 300.24021 66880.218 66880.218 -192.52312 -192.52312 Loop time of 40.4706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.135 ns/day, 11.242 hours/ns, 24.709 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.873 | 39.873 | 39.873 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17603 | 0.17603 | 0.17603 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35984 | 0.35984 | 0.35984 | 0.0 | 0.89 Other | | 0.0617 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589712 ave 589712 max 589712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589712 Ave neighs/atom = 147.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.458648402885, Press = 2.83740826441578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13163.67 -13163.67 -13318.868 -13318.868 300.24021 300.24021 66880.218 66880.218 -192.52312 -192.52312 18000 -13170.281 -13170.281 -13319.271 -13319.271 288.23209 288.23209 66906.275 66906.275 -661.66913 -661.66913 Loop time of 42.0196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.672 hours/ns, 23.798 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.225 | 41.225 | 41.225 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18858 | 0.18858 | 0.18858 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58393 | 0.58393 | 0.58393 | 0.0 | 1.39 Other | | 0.02169 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589276 ave 589276 max 589276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589276 Ave neighs/atom = 147.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.398636799397, Press = 2.37921486861648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13170.281 -13170.281 -13319.271 -13319.271 288.23209 288.23209 66906.275 66906.275 -661.66913 -661.66913 19000 -13162.761 -13162.761 -13314.654 -13314.654 293.84729 293.84729 66942.801 66942.801 -663.71972 -663.71972 Loop time of 38.2743 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.632 hours/ns, 26.127 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.626 | 37.626 | 37.626 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44978 | 0.44978 | 0.44978 | 0.0 | 1.18 Other | | 0.06416 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589326 ave 589326 max 589326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589326 Ave neighs/atom = 147.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.517054505571, Press = 5.40476148926751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13162.761 -13162.761 -13314.654 -13314.654 293.84729 293.84729 66942.801 66942.801 -663.71972 -663.71972 20000 -13164.451 -13164.451 -13316.883 -13316.883 294.8896 294.8896 66830.297 66830.297 352.28911 352.28911 Loop time of 35.5858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.428 ns/day, 9.885 hours/ns, 28.101 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.889 | 34.889 | 34.889 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18395 | 0.18395 | 0.18395 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45845 | 0.45845 | 0.45845 | 0.0 | 1.29 Other | | 0.05447 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588770 ave 588770 max 588770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588770 Ave neighs/atom = 147.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.55029296259, Press = 3.90431195493685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13164.451 -13164.451 -13316.883 -13316.883 294.8896 294.8896 66830.297 66830.297 352.28911 352.28911 21000 -13162.275 -13162.275 -13315.022 -13315.022 295.49982 295.49982 66852.932 66852.932 258.65626 258.65626 Loop time of 35.3318 on 1 procs for 1000 steps with 4000 atoms Performance: 2.445 ns/day, 9.814 hours/ns, 28.303 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.825 | 34.825 | 34.825 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35217 | 0.35217 | 0.35217 | 0.0 | 1.00 Other | | 0.04157 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590540 ave 590540 max 590540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590540 Ave neighs/atom = 147.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.535639415844, Press = 2.27489507919679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13162.275 -13162.275 -13315.022 -13315.022 295.49982 295.49982 66852.932 66852.932 258.65626 258.65626 22000 -13164.33 -13164.33 -13315.419 -13315.419 292.29143 292.29143 66886.805 66886.805 -162.81816 -162.81816 Loop time of 35.0366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.466 ns/day, 9.732 hours/ns, 28.542 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.468 | 34.468 | 34.468 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.37247 | 0.37247 | 0.37247 | 0.0 | 1.06 Other | | 0.06181 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590038 ave 590038 max 590038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590038 Ave neighs/atom = 147.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.522513595641, Press = 1.81914917746312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13164.33 -13164.33 -13315.419 -13315.419 292.29143 292.29143 66886.805 66886.805 -162.81816 -162.81816 23000 -13164.964 -13164.964 -13315.616 -13315.616 291.44546 291.44546 66920.132 66920.132 -537.16974 -537.16974 Loop time of 34.4318 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.564 hours/ns, 29.043 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.803 | 33.803 | 33.803 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093816 | 0.093816 | 0.093816 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41295 | 0.41295 | 0.41295 | 0.0 | 1.20 Other | | 0.1218 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589996 ave 589996 max 589996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589996 Ave neighs/atom = 147.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.560291953288, Press = 3.56292941656696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13164.964 -13164.964 -13315.616 -13315.616 291.44546 291.44546 66920.132 66920.132 -537.16974 -537.16974 24000 -13161.517 -13161.517 -13313.595 -13313.595 294.20451 294.20451 66795.08 66795.08 1076.5427 1076.5427 Loop time of 30.9523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.791 ns/day, 8.598 hours/ns, 32.308 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.474 | 30.474 | 30.474 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3533 | 0.3533 | 0.3533 | 0.0 | 1.14 Other | | 0.02158 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589364 ave 589364 max 589364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589364 Ave neighs/atom = 147.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.639429344602, Press = 4.31490396878864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13161.517 -13161.517 -13313.595 -13313.595 294.20451 294.20451 66795.08 66795.08 1076.5427 1076.5427 25000 -13164.154 -13164.154 -13317.835 -13317.835 297.3063 297.3063 66765.381 66765.381 1064.1384 1064.1384 Loop time of 31.7423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.504 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.365 | 31.365 | 31.365 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1036 | 0.1036 | 0.1036 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25239 | 0.25239 | 0.25239 | 0.0 | 0.80 Other | | 0.02159 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590856 ave 590856 max 590856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590856 Ave neighs/atom = 147.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.655429249366, Press = 2.05342771321715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13164.154 -13164.154 -13317.835 -13317.835 297.3063 297.3063 66765.381 66765.381 1064.1384 1064.1384 26000 -13159.312 -13159.312 -13310.994 -13310.994 293.43915 293.43915 66880.965 66880.965 355.10624 355.10624 Loop time of 29.4086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.938 ns/day, 8.169 hours/ns, 34.004 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.791 | 28.791 | 28.791 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19995 | 0.19995 | 0.19995 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37584 | 0.37584 | 0.37584 | 0.0 | 1.28 Other | | 0.04145 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590774 ave 590774 max 590774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590774 Ave neighs/atom = 147.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.761815604296, Press = 1.24858482254004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13159.312 -13159.312 -13310.994 -13310.994 293.43915 293.43915 66880.965 66880.965 355.10624 355.10624 27000 -13164.659 -13164.659 -13315.769 -13315.769 292.33305 292.33305 66790.668 66790.668 811.97356 811.97356 Loop time of 30.682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.592 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.016 | 30.016 | 30.016 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18344 | 0.18344 | 0.18344 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44104 | 0.44104 | 0.44104 | 0.0 | 1.44 Other | | 0.04173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590426 ave 590426 max 590426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590426 Ave neighs/atom = 147.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.757266479868, Press = 1.64830653900618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13164.659 -13164.659 -13315.769 -13315.769 292.33305 292.33305 66790.668 66790.668 811.97356 811.97356 28000 -13168.156 -13168.156 -13318.821 -13318.821 291.47131 291.47131 66789.762 66789.762 563.90505 563.90505 Loop time of 29.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.944 ns/day, 8.152 hours/ns, 34.076 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.84 | 28.84 | 28.84 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093295 | 0.093295 | 0.093295 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35213 | 0.35213 | 0.35213 | 0.0 | 1.20 Other | | 0.06151 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590690 ave 590690 max 590690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590690 Ave neighs/atom = 147.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.762089030337, Press = 1.06029846591888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13168.156 -13168.156 -13318.821 -13318.821 291.47131 291.47131 66789.762 66789.762 563.90505 563.90505 29000 -13161.123 -13161.123 -13314.565 -13314.565 296.84386 296.84386 66795.969 66795.969 902.33432 902.33432 Loop time of 27.9928 on 1 procs for 1000 steps with 4000 atoms Performance: 3.087 ns/day, 7.776 hours/ns, 35.724 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.438 | 27.438 | 27.438 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37091 | 0.37091 | 0.37091 | 0.0 | 1.33 Other | | 0.08149 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590210 ave 590210 max 590210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590210 Ave neighs/atom = 147.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753721863014, Press = -0.737973898505289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13161.123 -13161.123 -13314.565 -13314.565 296.84386 296.84386 66795.969 66795.969 902.33432 902.33432 30000 -13165.638 -13165.638 -13315.939 -13315.939 290.76819 290.76819 66924.464 66924.464 -614.90324 -614.90324 Loop time of 29.8146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.282 hours/ns, 33.541 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.366 | 29.366 | 29.366 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083542 | 0.083542 | 0.083542 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32302 | 0.32302 | 0.32302 | 0.0 | 1.08 Other | | 0.04165 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590506 ave 590506 max 590506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590506 Ave neighs/atom = 147.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820872629554, Press = -0.414855815270975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13165.638 -13165.638 -13315.939 -13315.939 290.76819 290.76819 66924.464 66924.464 -614.90324 -614.90324 31000 -13162.119 -13162.119 -13313.85 -13313.85 293.53463 293.53463 66958.458 66958.458 -909.13536 -909.13536 Loop time of 32.4615 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.017 hours/ns, 30.806 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.926 | 31.926 | 31.926 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18289 | 0.18289 | 0.18289 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33083 | 0.33083 | 0.33083 | 0.0 | 1.02 Other | | 0.02153 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588868 ave 588868 max 588868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588868 Ave neighs/atom = 147.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885808136355, Press = 0.896831904760688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13162.119 -13162.119 -13313.85 -13313.85 293.53463 293.53463 66958.458 66958.458 -909.13536 -909.13536 32000 -13162.335 -13162.335 -13313.919 -13313.919 293.24936 293.24936 66931.694 66931.694 -580.87146 -580.87146 Loop time of 32.508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.030 hours/ns, 30.762 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.885 | 31.885 | 31.885 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088624 | 0.088624 | 0.088624 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47232 | 0.47232 | 0.47232 | 0.0 | 1.45 Other | | 0.06202 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588908 ave 588908 max 588908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588908 Ave neighs/atom = 147.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.890227208832, Press = 2.06945944224032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13162.335 -13162.335 -13313.919 -13313.919 293.24936 293.24936 66931.694 66931.694 -580.87146 -580.87146 33000 -13163.896 -13163.896 -13315.132 -13315.132 292.57633 292.57633 66854.265 66854.265 340.10763 340.10763 Loop time of 30.4041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.842 ns/day, 8.446 hours/ns, 32.890 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.796 | 29.796 | 29.796 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45272 | 0.45272 | 0.45272 | 0.0 | 1.49 Other | | 0.04182 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589410 ave 589410 max 589410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589410 Ave neighs/atom = 147.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895428022078, Press = 2.45159095889851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13163.896 -13163.896 -13315.132 -13315.132 292.57633 292.57633 66854.265 66854.265 340.10763 340.10763 34000 -13164.531 -13164.531 -13316.455 -13316.455 293.90578 293.90578 66755.003 66755.003 1352.79 1352.79 Loop time of 29.9804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.328 hours/ns, 33.355 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.457 | 29.457 | 29.457 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35834 | 0.35834 | 0.35834 | 0.0 | 1.20 Other | | 0.04151 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590526 ave 590526 max 590526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590526 Ave neighs/atom = 147.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878766520447, Press = 1.05950990771773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13164.531 -13164.531 -13316.455 -13316.455 293.90578 293.90578 66755.003 66755.003 1352.79 1352.79 35000 -13161.501 -13161.501 -13313.432 -13313.432 293.92033 293.92033 66870.456 66870.456 330.77098 330.77098 Loop time of 31.602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.644 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.008 | 31.008 | 31.008 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18181 | 0.18181 | 0.18181 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35064 | 0.35064 | 0.35064 | 0.0 | 1.11 Other | | 0.06156 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591178 ave 591178 max 591178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591178 Ave neighs/atom = 147.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.934531805799, Press = 0.544765938379699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13161.501 -13161.501 -13313.432 -13313.432 293.92033 293.92033 66870.456 66870.456 330.77098 330.77098 36000 -13165.678 -13165.678 -13316.926 -13316.926 292.59966 292.59966 66913.754 66913.754 -670.00708 -670.00708 Loop time of 31.6585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.729 ns/day, 8.794 hours/ns, 31.587 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.05 | 31.05 | 31.05 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17376 | 0.17376 | 0.17376 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39323 | 0.39323 | 0.39323 | 0.0 | 1.24 Other | | 0.04156 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590000 ave 590000 max 590000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590000 Ave neighs/atom = 147.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900268446522, Press = 1.19432398847699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13165.678 -13165.678 -13316.926 -13316.926 292.59966 292.59966 66913.754 66913.754 -670.00708 -670.00708 37000 -13161.022 -13161.022 -13316.243 -13316.243 300.28622 300.28622 66911.803 66911.803 -457.30702 -457.30702 Loop time of 31.9467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.874 hours/ns, 31.302 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.357 | 31.357 | 31.357 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096443 | 0.096443 | 0.096443 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47176 | 0.47176 | 0.47176 | 0.0 | 1.48 Other | | 0.02143 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588888 ave 588888 max 588888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588888 Ave neighs/atom = 147.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879003038104, Press = 2.55658220958103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13161.022 -13161.022 -13316.243 -13316.243 300.28622 300.28622 66911.803 66911.803 -457.30702 -457.30702 38000 -13160.626 -13160.626 -13315.179 -13315.179 298.99427 298.99427 66801.341 66801.341 905.64258 905.64258 Loop time of 31.3377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.910 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.721 | 30.721 | 30.721 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44118 | 0.44118 | 0.44118 | 0.0 | 1.41 Other | | 0.02154 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589320 ave 589320 max 589320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589320 Ave neighs/atom = 147.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.96802259829, Press = 1.51270156546006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13160.626 -13160.626 -13315.179 -13315.179 298.99427 298.99427 66801.341 66801.341 905.64258 905.64258 39000 -13165.149 -13165.149 -13316.695 -13316.695 293.17705 293.17705 66792.835 66792.835 862.88242 862.88242 Loop time of 30.2815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.412 hours/ns, 33.023 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.752 | 29.752 | 29.752 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 1.17 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590984 ave 590984 max 590984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590984 Ave neighs/atom = 147.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.97576370614, Press = 0.533513752492175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13165.149 -13165.149 -13316.695 -13316.695 293.17705 293.17705 66792.835 66792.835 862.88242 862.88242 40000 -13158.676 -13158.676 -13313.647 -13313.647 299.80011 299.80011 66890.379 66890.379 72.235621 72.235621 Loop time of 31.0258 on 1 procs for 1000 steps with 4000 atoms Performance: 2.785 ns/day, 8.618 hours/ns, 32.231 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.521 | 30.521 | 30.521 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073348 | 0.073348 | 0.073348 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41008 | 0.41008 | 0.41008 | 0.0 | 1.32 Other | | 0.02145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591036 ave 591036 max 591036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591036 Ave neighs/atom = 147.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.006874709182, Press = 0.389186929973044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13158.676 -13158.676 -13313.647 -13313.647 299.80011 299.80011 66890.379 66890.379 72.235621 72.235621 41000 -13165.384 -13165.384 -13315.505 -13315.505 290.41904 290.41904 66891.105 66891.105 -156.30874 -156.30874 Loop time of 32.543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.040 hours/ns, 30.729 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.866 | 31.866 | 31.866 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22413 | 0.22413 | 0.22413 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38155 | 0.38155 | 0.38155 | 0.0 | 1.17 Other | | 0.07176 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589698 ave 589698 max 589698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589698 Ave neighs/atom = 147.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 66872.1071297896 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0