# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9946083426475534*${_u_distance} variable latticeconst_converted equal 3.9946083426475534*1 lattice fcc ${latticeconst_converted} lattice fcc 3.99460834264755 Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.9461 39.9461 39.9461) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000461102 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001 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 63741.5491299752 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 63741.5491299752/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 63741.5491299752/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 63741.5491299752/(1*1*${_u_distance}) variable V0_metal equal 63741.5491299752/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 63741.5491299752*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 63741.5491299752 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12987.926 -12987.926 -13139.458 -13139.458 293.15 293.15 63741.549 63741.549 2539.2375 2539.2375 1000 -12821.466 -12821.466 -12972.616 -12972.616 292.40999 292.40999 65514.142 65514.142 -560.39252 -560.39252 Loop time of 65.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.251 hours/ns, 15.220 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.173 | 65.173 | 65.173 | 0.0 | 99.19 Neigh | 0.035833 | 0.035833 | 0.035833 | 0.0 | 0.05 Comm | 0.099503 | 0.099503 | 0.099503 | 0.0 | 0.15 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.35467 | 0.35467 | 0.35467 | 0.0 | 0.54 Other | | 0.03945 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 467390 ave 467390 max 467390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467390 Ave neighs/atom = 116.847 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12821.466 -12821.466 -12972.616 -12972.616 292.40999 292.40999 65514.142 65514.142 -560.39252 -560.39252 2000 -12835.481 -12835.481 -12984.751 -12984.751 288.77317 288.77317 65332.694 65332.694 32.192311 32.192311 Loop time of 67.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.881 hours/ns, 14.712 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.437 | 67.437 | 67.437 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33526 | 0.33526 | 0.33526 | 0.0 | 0.49 Other | | 0.05977 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464964 ave 464964 max 464964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464964 Ave neighs/atom = 116.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12835.481 -12835.481 -12984.751 -12984.751 288.77317 288.77317 65332.694 65332.694 32.192311 32.192311 3000 -12828.385 -12828.385 -12982.548 -12982.548 298.23808 298.23808 65384.228 65384.228 -36.070594 -36.070594 Loop time of 68.0452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.551 | 67.551 | 67.551 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.35535 | 0.35535 | 0.35535 | 0.0 | 0.52 Other | | 0.0195 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469292 ave 469292 max 469292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469292 Ave neighs/atom = 117.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12828.385 -12828.385 -12982.548 -12982.548 298.23808 298.23808 65384.228 65384.228 -36.070594 -36.070594 4000 -12831.756 -12831.756 -12980.774 -12980.774 288.28499 288.28499 65378.156 65378.156 -100.79051 -100.79051 Loop time of 67.9238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.868 hours/ns, 14.722 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.451 | 67.451 | 67.451 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078392 | 0.078392 | 0.078392 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35504 | 0.35504 | 0.35504 | 0.0 | 0.52 Other | | 0.03954 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468716 ave 468716 max 468716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468716 Ave neighs/atom = 117.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12831.756 -12831.756 -12980.774 -12980.774 288.28499 288.28499 65378.156 65378.156 -100.79051 -100.79051 5000 -12832.671 -12832.671 -12984.671 -12984.671 294.05436 294.05436 65290.211 65290.211 346.1323 346.1323 Loop time of 67.4001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.722 hours/ns, 14.837 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.996 | 66.996 | 66.996 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068581 | 0.068581 | 0.068581 | 0.0 | 0.10 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.29596 | 0.29596 | 0.29596 | 0.0 | 0.44 Other | | 0.03962 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468364 ave 468364 max 468364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468364 Ave neighs/atom = 117.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.971589474931, Press = 291.179053373346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12832.671 -12832.671 -12984.671 -12984.671 294.05436 294.05436 65290.211 65290.211 346.1323 346.1323 6000 -12829.619 -12829.619 -12981.721 -12981.721 294.25176 294.25176 65523.724 65523.724 -941.2403 -941.2403 Loop time of 76.6176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.283 hours/ns, 13.052 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.024 | 76.024 | 76.024 | 0.0 | 99.23 Neigh | 0.03659 | 0.03659 | 0.03659 | 0.0 | 0.05 Comm | 0.098525 | 0.098525 | 0.098525 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41919 | 0.41919 | 0.41919 | 0.0 | 0.55 Other | | 0.03937 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467430 ave 467430 max 467430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467430 Ave neighs/atom = 116.858 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.702955771651, Press = 35.3586376670366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12829.619 -12829.619 -12981.721 -12981.721 294.25176 294.25176 65523.724 65523.724 -941.2403 -941.2403 7000 -12833.174 -12833.174 -12981.18 -12981.18 286.32906 286.32906 65255.539 65255.539 656.20716 656.20716 Loop time of 73.3616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.378 hours/ns, 13.631 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.769 | 72.769 | 72.769 | 0.0 | 99.19 Neigh | 0.036548 | 0.036548 | 0.036548 | 0.0 | 0.05 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39773 | 0.39773 | 0.39773 | 0.0 | 0.54 Other | | 0.03935 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471014 ave 471014 max 471014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471014 Ave neighs/atom = 117.754 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.950480085849, Press = -7.38523993846879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12833.174 -12833.174 -12981.18 -12981.18 286.32906 286.32906 65255.539 65255.539 656.20716 656.20716 8000 -12829.887 -12829.887 -12981.535 -12981.535 293.37354 293.37354 65412.486 65412.486 -252.50335 -252.50335 Loop time of 69.9434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.429 hours/ns, 14.297 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.42 | 69.42 | 69.42 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046046 | 0.046046 | 0.046046 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43775 | 0.43775 | 0.43775 | 0.0 | 0.63 Other | | 0.03941 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470752 ave 470752 max 470752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470752 Ave neighs/atom = 117.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622649781498, Press = 18.5745466558988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12829.887 -12829.887 -12981.535 -12981.535 293.37354 293.37354 65412.486 65412.486 -252.50335 -252.50335 9000 -12833.204 -12833.204 -12983.281 -12983.281 290.33432 290.33432 65381.106 65381.106 -198.95399 -198.95399 Loop time of 69.9513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.431 hours/ns, 14.296 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.426 | 69.426 | 69.426 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077656 | 0.077656 | 0.077656 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40832 | 0.40832 | 0.40832 | 0.0 | 0.58 Other | | 0.0393 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467800 ave 467800 max 467800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467800 Ave neighs/atom = 116.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.607827456632, Press = 2.01134429743266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12833.204 -12833.204 -12983.281 -12983.281 290.33432 290.33432 65381.106 65381.106 -198.95399 -198.95399 10000 -12828.273 -12828.273 -12981.97 -12981.97 297.3374 297.3374 65332.815 65332.815 270.9137 270.9137 Loop time of 85.2329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.676 hours/ns, 11.733 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.576 | 84.576 | 84.576 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078327 | 0.078327 | 0.078327 | 0.0 | 0.09 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.49894 | 0.49894 | 0.49894 | 0.0 | 0.59 Other | | 0.07946 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468348 ave 468348 max 468348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468348 Ave neighs/atom = 117.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.606583746682, Press = 6.09012304781804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12828.273 -12828.273 -12981.97 -12981.97 297.3374 297.3374 65332.815 65332.815 270.9137 270.9137 11000 -12835.579 -12835.579 -12984.1 -12984.1 287.32292 287.32292 65396.237 65396.237 -321.84523 -321.84523 Loop time of 85.6166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.782 hours/ns, 11.680 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.998 | 84.998 | 84.998 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.16 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.43999 | 0.43999 | 0.43999 | 0.0 | 0.51 Other | | 0.03958 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469270 ave 469270 max 469270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469270 Ave neighs/atom = 117.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.48309801537, Press = 4.1975009458861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12835.579 -12835.579 -12984.1 -12984.1 287.32292 287.32292 65396.237 65396.237 -321.84523 -321.84523 12000 -12829.22 -12829.22 -12984.889 -12984.889 301.15129 301.15129 65225.045 65225.045 834.543 834.543 Loop time of 85.6537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.793 hours/ns, 11.675 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.015 | 85.015 | 85.015 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13863 | 0.13863 | 0.13863 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4602 | 0.4602 | 0.4602 | 0.0 | 0.54 Other | | 0.0396 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467928 ave 467928 max 467928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467928 Ave neighs/atom = 116.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.378737221209, Press = 0.172581312365545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12829.22 -12829.22 -12984.889 -12984.889 301.15129 301.15129 65225.045 65225.045 834.543 834.543 13000 -12827.046 -12827.046 -12978.945 -12978.945 293.86035 293.86035 65441.537 65441.537 -257.05823 -257.05823 Loop time of 83.5905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.220 hours/ns, 11.963 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.053 | 83.053 | 83.053 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098594 | 0.098594 | 0.098594 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39928 | 0.39928 | 0.39928 | 0.0 | 0.48 Other | | 0.03956 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471706 ave 471706 max 471706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471706 Ave neighs/atom = 117.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.403823983247, Press = 8.88973352079067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12827.046 -12827.046 -12978.945 -12978.945 293.86035 293.86035 65441.537 65441.537 -257.05823 -257.05823 14000 -12827.335 -12827.335 -12980.679 -12980.679 296.65317 296.65317 65418.787 65418.787 -205.2177 -205.2177 Loop time of 77.7529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.598 hours/ns, 12.861 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.3 | 77.3 | 77.3 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078269 | 0.078269 | 0.078269 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35471 | 0.35471 | 0.35471 | 0.0 | 0.46 Other | | 0.01947 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467384 ave 467384 max 467384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467384 Ave neighs/atom = 116.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.536591955044, Press = 0.200443733298932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12827.335 -12827.335 -12980.679 -12980.679 296.65317 296.65317 65418.787 65418.787 -205.2177 -205.2177 15000 -12834.069 -12834.069 -12983.445 -12983.445 288.97757 288.97757 65281.421 65281.421 428.76254 428.76254 Loop time of 79.6681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.130 hours/ns, 12.552 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.937 | 78.937 | 78.937 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094332 | 0.094332 | 0.094332 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59755 | 0.59755 | 0.59755 | 0.0 | 0.75 Other | | 0.03945 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467498 ave 467498 max 467498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467498 Ave neighs/atom = 116.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.681086506143, Press = 4.28333051505191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12834.069 -12834.069 -12983.445 -12983.445 288.97757 288.97757 65281.421 65281.421 428.76254 428.76254 16000 -12828.746 -12828.746 -12981.344 -12981.344 295.21227 295.21227 65476.411 65476.411 -640.58584 -640.58584 Loop time of 78.2226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.728 hours/ns, 12.784 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.801 | 77.801 | 77.801 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077854 | 0.077854 | 0.077854 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3085 | 0.3085 | 0.3085 | 0.0 | 0.39 Other | | 0.0356 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470294 ave 470294 max 470294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470294 Ave neighs/atom = 117.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.741913655028, Press = 2.12460841162094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12828.746 -12828.746 -12981.344 -12981.344 295.21227 295.21227 65476.411 65476.411 -640.58584 -640.58584 17000 -12831.751 -12831.751 -12983.705 -12983.705 293.9662 293.9662 65105.075 65105.075 1511.5159 1511.5159 Loop time of 77.3341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.482 hours/ns, 12.931 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.719 | 76.719 | 76.719 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077903 | 0.077903 | 0.077903 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49812 | 0.49812 | 0.49812 | 0.0 | 0.64 Other | | 0.03926 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466576 ave 466576 max 466576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466576 Ave neighs/atom = 116.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.909581868978, Press = 1.88110191854278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12831.751 -12831.751 -12983.705 -12983.705 293.9662 293.9662 65105.075 65105.075 1511.5159 1511.5159 18000 -12829.023 -12829.023 -12985.117 -12985.117 301.97314 301.97314 65499.853 65499.853 -829.75324 -829.75324 Loop time of 72.1579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.044 hours/ns, 13.858 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.656 | 71.656 | 71.656 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038367 | 0.038367 | 0.038367 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38395 | 0.38395 | 0.38395 | 0.0 | 0.53 Other | | 0.07963 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473192 ave 473192 max 473192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473192 Ave neighs/atom = 118.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865889054387, Press = 4.46568308353992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12829.023 -12829.023 -12985.117 -12985.117 301.97314 301.97314 65499.853 65499.853 -829.75324 -829.75324 19000 -12832.161 -12832.161 -12982.522 -12982.522 290.88224 290.88224 65316.262 65316.262 160.28806 160.28806 Loop time of 61.3998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.056 hours/ns, 16.287 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.023 | 61.023 | 61.023 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077926 | 0.077926 | 0.077926 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21886 | 0.21886 | 0.21886 | 0.0 | 0.36 Other | | 0.07953 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466568 ave 466568 max 466568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466568 Ave neighs/atom = 116.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873535056264, Press = 0.0255924030497237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12832.161 -12832.161 -12982.522 -12982.522 290.88224 290.88224 65316.262 65316.262 160.28806 160.28806 20000 -12828.657 -12828.657 -12981.626 -12981.626 295.93049 295.93049 65347.263 65347.263 173.17748 173.17748 Loop time of 57.3288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.925 hours/ns, 17.443 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.911 | 56.911 | 56.911 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058386 | 0.058386 | 0.058386 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31966 | 0.31966 | 0.31966 | 0.0 | 0.56 Other | | 0.03954 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468954 ave 468954 max 468954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468954 Ave neighs/atom = 117.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848261648813, Press = 3.34125037790464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12828.657 -12828.657 -12981.626 -12981.626 295.93049 295.93049 65347.263 65347.263 173.17748 173.17748 21000 -12834.59 -12834.59 -12983.509 -12983.509 288.09377 288.09377 65381.353 65381.353 -216.51138 -216.51138 Loop time of 56.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.720 hours/ns, 17.670 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.199 | 56.199 | 56.199 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098459 | 0.098459 | 0.098459 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26479 | 0.26479 | 0.26479 | 0.0 | 0.47 Other | | 0.02954 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469050 ave 469050 max 469050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469050 Ave neighs/atom = 117.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.755075947919, Press = 1.16434060886237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12834.59 -12834.59 -12983.509 -12983.509 288.09377 288.09377 65381.353 65381.353 -216.51138 -216.51138 22000 -12828.023 -12828.023 -12981.75 -12981.75 297.39395 297.39395 65313.75 65313.75 308.16769 308.16769 Loop time of 60.8731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.909 hours/ns, 16.428 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.322 | 60.322 | 60.322 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09728 | 0.09728 | 0.09728 | 0.0 | 0.16 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37813 | 0.37813 | 0.37813 | 0.0 | 0.62 Other | | 0.07516 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468326 ave 468326 max 468326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468326 Ave neighs/atom = 117.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.811107398659, Press = 1.62994239872604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12828.023 -12828.023 -12981.75 -12981.75 297.39395 297.39395 65313.75 65313.75 308.16769 308.16769 23000 -12832.239 -12832.239 -12980.773 -12980.773 287.34896 287.34896 65435.675 65435.675 -497.50899 -497.50899 Loop time of 60.2218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.728 hours/ns, 16.605 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.866 | 59.866 | 59.866 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078433 | 0.078433 | 0.078433 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25778 | 0.25778 | 0.25778 | 0.0 | 0.43 Other | | 0.01943 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468898 ave 468898 max 468898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468898 Ave neighs/atom = 117.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848220717017, Press = 1.8794053290935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12832.239 -12832.239 -12980.773 -12980.773 287.34896 287.34896 65435.675 65435.675 -497.50899 -497.50899 24000 -12829.101 -12829.101 -12978.978 -12978.978 289.9484 289.9484 65287.756 65287.756 509.41127 509.41127 Loop time of 59.9749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.660 hours/ns, 16.674 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.498 | 59.498 | 59.498 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098592 | 0.098592 | 0.098592 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31833 | 0.31833 | 0.31833 | 0.0 | 0.53 Other | | 0.05959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467022 ave 467022 max 467022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467022 Ave neighs/atom = 116.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.858658170938, Press = -0.0290990884114338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12829.101 -12829.101 -12978.978 -12978.978 289.9484 289.9484 65287.756 65287.756 509.41127 509.41127 25000 -12829.928 -12829.928 -12982.665 -12982.665 295.47852 295.47852 65372.384 65372.384 -71.84085 -71.84085 Loop time of 68.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.000 hours/ns, 14.620 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.802 | 67.802 | 67.802 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078675 | 0.078675 | 0.078675 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46003 | 0.46003 | 0.46003 | 0.0 | 0.67 Other | | 0.05975 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469558 ave 469558 max 469558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469558 Ave neighs/atom = 117.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.882899674591, Press = 2.99935921904494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12829.928 -12829.928 -12982.665 -12982.665 295.47852 295.47852 65372.384 65372.384 -71.84085 -71.84085 26000 -12823.489 -12823.489 -12978.526 -12978.526 299.9305 299.9305 65481.205 65481.205 -459.05496 -459.05496 Loop time of 66.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.538 hours/ns, 14.984 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.236 | 66.236 | 66.236 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058758 | 0.058758 | 0.058758 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40146 | 0.40146 | 0.40146 | 0.0 | 0.60 Other | | 0.03979 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468452 ave 468452 max 468452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468452 Ave neighs/atom = 117.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900842850672, Press = -0.144861807826988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12823.489 -12823.489 -12978.526 -12978.526 299.9305 299.9305 65481.205 65481.205 -459.05496 -459.05496 27000 -12833.951 -12833.951 -12983.23 -12983.23 288.79024 288.79024 65209.785 65209.785 756.23392 756.23392 Loop time of 66.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.333 hours/ns, 15.151 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.541 | 65.541 | 65.541 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078906 | 0.078906 | 0.078906 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34017 | 0.34017 | 0.34017 | 0.0 | 0.52 Other | | 0.03982 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466172 ave 466172 max 466172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466172 Ave neighs/atom = 116.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.971792557488, Press = 1.53122927060187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12833.951 -12833.951 -12983.23 -12983.23 288.79024 288.79024 65209.785 65209.785 756.23392 756.23392 28000 -12836.16 -12836.16 -12983.851 -12983.851 285.71913 285.71913 65483.323 65483.323 -846.46278 -846.46278 Loop time of 65.2766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.132 hours/ns, 15.319 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.873 | 64.873 | 64.873 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17921 | 0.17921 | 0.17921 | 0.0 | 0.27 Other | | 0.06977 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471168 ave 471168 max 471168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471168 Ave neighs/atom = 117.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953247753711, Press = 2.03486187924854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12836.16 -12836.16 -12983.851 -12983.851 285.71913 285.71913 65483.323 65483.323 -846.46278 -846.46278 29000 -12830.129 -12830.129 -12982.129 -12982.129 294.05435 294.05435 65260.688 65260.688 588.52981 588.52981 Loop time of 64.0366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.788 hours/ns, 15.616 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.52 | 63.52 | 63.52 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098621 | 0.098621 | 0.098621 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39826 | 0.39826 | 0.39826 | 0.0 | 0.62 Other | | 0.01989 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466734 ave 466734 max 466734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466734 Ave neighs/atom = 116.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908155287653, Press = -0.520088303118291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12830.129 -12830.129 -12982.129 -12982.129 294.05435 294.05435 65260.688 65260.688 588.52981 588.52981 30000 -12833.963 -12833.963 -12983.318 -12983.318 288.93613 288.93613 65314.448 65314.448 188.78503 188.78503 Loop time of 65.1969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.110 hours/ns, 15.338 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.74 | 64.74 | 64.74 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29793 | 0.29793 | 0.29793 | 0.0 | 0.46 Other | | 0.03973 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470176 ave 470176 max 470176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470176 Ave neighs/atom = 117.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.856714303058, Press = 2.0755518393411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12833.963 -12833.963 -12983.318 -12983.318 288.93613 288.93613 65314.448 65314.448 188.78503 188.78503 31000 -12831.696 -12831.696 -12983.44 -12983.44 293.55892 293.55892 65404.93 65404.93 -321.6679 -321.6679 Loop time of 64.6979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.972 hours/ns, 15.456 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.3 | 64.3 | 64.3 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098942 | 0.098942 | 0.098942 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23953 | 0.23953 | 0.23953 | 0.0 | 0.37 Other | | 0.05973 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469234 ave 469234 max 469234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469234 Ave neighs/atom = 117.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865396940953, Press = 0.560903576964121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12831.696 -12831.696 -12983.44 -12983.44 293.55892 293.55892 65404.93 65404.93 -321.6679 -321.6679 32000 -12839.495 -12839.495 -12985.055 -12985.055 281.5949 281.5949 65231.675 65231.675 541.76243 541.76243 Loop time of 62.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.230 hours/ns, 16.122 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.488 | 61.488 | 61.488 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079126 | 0.079126 | 0.079126 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42009 | 0.42009 | 0.42009 | 0.0 | 0.68 Other | | 0.03993 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467474 ave 467474 max 467474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467474 Ave neighs/atom = 116.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.837360306981, Press = 1.0455186011648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12839.495 -12839.495 -12985.055 -12985.055 281.5949 281.5949 65231.675 65231.675 541.76243 541.76243 33000 -12830.264 -12830.264 -12981.301 -12981.301 292.19163 292.19163 65424.425 65424.425 -294.42457 -294.42457 Loop time of 63.998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.777 hours/ns, 15.625 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.358 | 63.358 | 63.358 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099467 | 0.099467 | 0.099467 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42076 | 0.42076 | 0.42076 | 0.0 | 0.66 Other | | 0.12 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470962 ave 470962 max 470962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470962 Ave neighs/atom = 117.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.808778132189, Press = 1.64908209398405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12830.264 -12830.264 -12981.301 -12981.301 292.19163 292.19163 65424.425 65424.425 -294.42457 -294.42457 34000 -12828.025 -12828.025 -12982.736 -12982.736 299.29849 299.29849 65408.164 65408.164 -229.97266 -229.97266 Loop time of 58.0708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.131 hours/ns, 17.220 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.51 | 57.51 | 57.51 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058932 | 0.058932 | 0.058932 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40159 | 0.40159 | 0.40159 | 0.0 | 0.69 Other | | 0.1001 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467754 ave 467754 max 467754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467754 Ave neighs/atom = 116.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822220854619, Press = -0.0155719046850129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12828.025 -12828.025 -12982.736 -12982.736 299.29849 299.29849 65408.164 65408.164 -229.97266 -229.97266 35000 -12834.164 -12834.164 -12983.542 -12983.542 288.98265 288.98265 65288.587 65288.587 266.94269 266.94269 Loop time of 56.692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.748 hours/ns, 17.639 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.234 | 56.234 | 56.234 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058923 | 0.058923 | 0.058923 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35954 | 0.35954 | 0.35954 | 0.0 | 0.63 Other | | 0.03964 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467792 ave 467792 max 467792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467792 Ave neighs/atom = 116.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.84912584142, Press = 1.67830632502813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12834.164 -12834.164 -12983.542 -12983.542 288.98265 288.98265 65288.587 65288.587 266.94269 266.94269 36000 -12830.878 -12830.878 -12980.341 -12980.341 289.14675 289.14675 65486.754 65486.754 -772.88789 -772.88789 Loop time of 71.184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.773 hours/ns, 14.048 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.544 | 70.544 | 70.544 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058957 | 0.058957 | 0.058957 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5409 | 0.5409 | 0.5409 | 0.0 | 0.76 Other | | 0.0402 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469706 ave 469706 max 469706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469706 Ave neighs/atom = 117.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.831849140273, Press = 0.714027223500386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12830.878 -12830.878 -12980.341 -12980.341 289.14675 289.14675 65486.754 65486.754 -772.88789 -772.88789 37000 -12831.9 -12831.9 -12986.062 -12986.062 298.23803 298.23803 65224.027 65224.027 773.47365 773.47365 Loop time of 78.2789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.744 hours/ns, 12.775 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.624 | 77.624 | 77.624 | 0.0 | 99.16 Neigh | 0.03462 | 0.03462 | 0.03462 | 0.0 | 0.04 Comm | 0.099921 | 0.099921 | 0.099921 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44004 | 0.44004 | 0.44004 | 0.0 | 0.56 Other | | 0.07989 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471176 ave 471176 max 471176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471176 Ave neighs/atom = 117.794 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.831006100422, Press = 0.0652303870300974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12831.9 -12831.9 -12986.062 -12986.062 298.23803 298.23803 65224.027 65224.027 773.47365 773.47365 38000 -12826.166 -12826.166 -12980.235 -12980.235 298.05751 298.05751 65478.828 65478.828 -530.10154 -530.10154 Loop time of 79.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.991 | 78.991 | 78.991 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50099 | 0.50099 | 0.50099 | 0.0 | 0.63 Other | | 0.0399 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471410 ave 471410 max 471410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471410 Ave neighs/atom = 117.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.861750324169, Press = 1.98320685571402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12826.166 -12826.166 -12980.235 -12980.235 298.05751 298.05751 65478.828 65478.828 -530.10154 -530.10154 39000 -12833.41 -12833.41 -12982.286 -12982.286 288.0107 288.0107 65330.813 65330.813 141.883 141.883 Loop time of 74.477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.688 hours/ns, 13.427 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.863 | 73.863 | 73.863 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059612 | 0.059612 | 0.059612 | 0.0 | 0.08 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.49403 | 0.49403 | 0.49403 | 0.0 | 0.66 Other | | 0.06006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466744 ave 466744 max 466744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466744 Ave neighs/atom = 116.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.907481185488, Press = 0.121679467019664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12833.41 -12833.41 -12982.286 -12982.286 288.0107 288.0107 65330.813 65330.813 141.883 141.883 40000 -12830.075 -12830.075 -12980.831 -12980.831 291.64855 291.64855 65334.219 65334.219 175.79992 175.79992 Loop time of 76.9209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.367 hours/ns, 13.000 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.302 | 76.302 | 76.302 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13917 | 0.13917 | 0.13917 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3795 | 0.3795 | 0.3795 | 0.0 | 0.49 Other | | 0.1001 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469192 ave 469192 max 469192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469192 Ave neighs/atom = 117.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.94583398227, Press = 1.2376827806098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12830.075 -12830.075 -12980.831 -12980.831 291.64855 291.64855 65334.219 65334.219 175.79992 175.79992 41000 -12833.96 -12833.96 -12984.332 -12984.332 290.90637 290.90637 65410.026 65410.026 -363.15078 -363.15078 Loop time of 77.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.415 hours/ns, 12.971 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.397 | 76.397 | 76.397 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47961 | 0.47961 | 0.47961 | 0.0 | 0.62 Other | | 0.06006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468814 ave 468814 max 468814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468814 Ave neighs/atom = 117.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938177441987, Press = 0.477351834669963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12833.96 -12833.96 -12984.332 -12984.332 290.90637 290.90637 65410.026 65410.026 -363.15078 -363.15078 42000 -12827.059 -12827.059 -12980.711 -12980.711 297.25028 297.25028 65284.515 65284.515 465.23275 465.23275 Loop time of 78.2252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.729 hours/ns, 12.784 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.674 | 77.674 | 77.674 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099231 | 0.099231 | 0.099231 | 0.0 | 0.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33116 | 0.33116 | 0.33116 | 0.0 | 0.42 Other | | 0.1207 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468072 ave 468072 max 468072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468072 Ave neighs/atom = 117.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944566363258, Press = 0.722683495531817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12827.059 -12827.059 -12980.711 -12980.711 297.25028 297.25028 65284.515 65284.515 465.23275 465.23275 43000 -12827.416 -12827.416 -12979.171 -12979.171 293.58056 293.58056 65446.08 65446.08 -408.77373 -408.77373 Loop time of 78.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.791 hours/ns, 12.747 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.841 | 77.841 | 77.841 | 0.0 | 99.23 Neigh | 0.036587 | 0.036587 | 0.036587 | 0.0 | 0.05 Comm | 0.090059 | 0.090059 | 0.090059 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36052 | 0.36052 | 0.36052 | 0.0 | 0.46 Other | | 0.12 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467752 ave 467752 max 467752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467752 Ave neighs/atom = 116.938 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.961069940096, Press = 1.02009696084466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12827.416 -12827.416 -12979.171 -12979.171 293.58056 293.58056 65446.08 65446.08 -408.77373 -408.77373 44000 -12832.479 -12832.479 -12984.961 -12984.961 294.98657 294.98657 65287.74 65287.74 327.7022 327.7022 Loop time of 77.4627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.517 hours/ns, 12.909 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.791 | 76.791 | 76.791 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079001 | 0.079001 | 0.079001 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51274 | 0.51274 | 0.51274 | 0.0 | 0.66 Other | | 0.07968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466568 ave 466568 max 466568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466568 Ave neighs/atom = 116.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 65358.2093023348 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0