# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639085099101067*${_u_distance} variable latticeconst_converted equal 3.639085099101067*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908509910107 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000479937 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48192.1869268995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.1869268995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.1869268995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13001.609 -13001.609 -13132.465 -13132.465 253.15 253.15 48192.187 48192.187 2900.2658 2900.2658 1000 -12862.079 -12862.079 -12996.455 -12996.455 259.95837 259.95837 48525.909 48525.909 1996.7072 1996.7072 Loop time of 61.494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.082 hours/ns, 16.262 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 | 60.908 | 60.908 | 60.908 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41449 | 0.41449 | 0.41449 | 0.0 | 0.67 Other | | 0.02287 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12862.079 -12862.079 -12996.455 -12996.455 259.95837 259.95837 48525.909 48525.909 1996.7072 1996.7072 2000 -12872.033 -12872.033 -12997.062 -12997.062 241.87731 241.87731 48633.58 48633.58 -1591.8863 -1591.8863 Loop time of 68.4457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.013 hours/ns, 14.610 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.796 | 67.796 | 67.796 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.51796 | 0.51796 | 0.51796 | 0.0 | 0.76 Other | | 0.02318 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279468 Ave neighs/atom = 319.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12872.033 -12872.033 -12997.062 -12997.062 241.87731 241.87731 48633.58 48633.58 -1591.8863 -1591.8863 3000 -12868.047 -12868.047 -12991.927 -12991.927 239.65448 239.65448 48584.647 48584.647 221.33758 221.33758 Loop time of 76.9133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.365 hours/ns, 13.002 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.232 | 76.232 | 76.232 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13943 | 0.13943 | 0.13943 | 0.0 | 0.18 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.4982 | 0.4982 | 0.4982 | 0.0 | 0.65 Other | | 0.04361 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27933e+06 ave 1.27933e+06 max 1.27933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279328 Ave neighs/atom = 319.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12868.047 -12868.047 -12991.927 -12991.927 239.65448 239.65448 48584.647 48584.647 221.33758 221.33758 4000 -12868.906 -12868.906 -13006.811 -13006.811 266.78683 266.78683 48579.615 48579.615 -460.09741 -460.09741 Loop time of 83.527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.202 hours/ns, 11.972 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.676 | 82.676 | 82.676 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22983 | 0.22983 | 0.22983 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.5273 | 0.5273 | 0.5273 | 0.0 | 0.63 Other | | 0.09354 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279256 Ave neighs/atom = 319.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12868.906 -12868.906 -13006.811 -13006.811 266.78683 266.78683 48579.615 48579.615 -460.09741 -460.09741 5000 -12870.311 -12870.311 -13005.156 -13005.156 260.86648 260.86648 48638.206 48638.206 -1886.2402 -1886.2402 Loop time of 80.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.321 hours/ns, 12.445 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.631 | 79.631 | 79.631 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4278 | 0.4278 | 0.4278 | 0.0 | 0.53 Other | | 0.07352 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27961e+06 ave 1.27961e+06 max 1.27961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279614 Ave neighs/atom = 319.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 248.073736925191, Press = 460.887017726112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12870.311 -12870.311 -13005.156 -13005.156 260.86648 260.86648 48638.206 48638.206 -1886.2402 -1886.2402 6000 -12866.9 -12866.9 -12996.349 -12996.349 250.42722 250.42722 48570.739 48570.739 391.9229 391.9229 Loop time of 84.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.463 hours/ns, 11.839 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.62 | 83.62 | 83.62 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53276 | 0.53276 | 0.53276 | 0.0 | 0.63 Other | | 0.1638 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279466 Ave neighs/atom = 319.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.53138809832, Press = -16.4476411027415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12866.9 -12866.9 -12996.349 -12996.349 250.42722 250.42722 48570.739 48570.739 391.9229 391.9229 7000 -12871.365 -12871.365 -12999.462 -12999.462 247.81358 247.81358 48543.269 48543.269 1086.2576 1086.2576 Loop time of 80.8995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.472 hours/ns, 12.361 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.265 | 80.265 | 80.265 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18931 | 0.18931 | 0.18931 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34164 | 0.34164 | 0.34164 | 0.0 | 0.42 Other | | 0.1033 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279374 Ave neighs/atom = 319.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893741336748, Press = 37.1367265676397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12871.365 -12871.365 -12999.462 -12999.462 247.81358 247.81358 48543.269 48543.269 1086.2576 1086.2576 8000 -12867.516 -12867.516 -12997.476 -12997.476 251.41567 251.41567 48556.988 48556.988 789.61692 789.61692 Loop time of 79.2214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.006 hours/ns, 12.623 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.345 | 78.345 | 78.345 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47242 | 0.47242 | 0.47242 | 0.0 | 0.60 Other | | 0.1536 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27946e+06 ave 1.27946e+06 max 1.27946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279456 Ave neighs/atom = 319.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930240326525, Press = 29.3383257425494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12867.516 -12867.516 -12997.476 -12997.476 251.41567 251.41567 48556.988 48556.988 789.61692 789.61692 9000 -12870.436 -12870.436 -12999.831 -12999.831 250.32339 250.32339 48585.023 48585.023 -293.08102 -293.08102 Loop time of 77.1728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.437 hours/ns, 12.958 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.44 | 76.44 | 76.44 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11878 | 0.11878 | 0.11878 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55106 | 0.55106 | 0.55106 | 0.0 | 0.71 Other | | 0.06336 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27946e+06 ave 1.27946e+06 max 1.27946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279456 Ave neighs/atom = 319.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.982146489654, Press = 15.2655994381225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12870.436 -12870.436 -12999.831 -12999.831 250.32339 250.32339 48585.023 48585.023 -293.08102 -293.08102 10000 -12869.468 -12869.468 -12999.752 -12999.752 252.04389 252.04389 48607.792 48607.792 -856.64287 -856.64287 Loop time of 77.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.455 hours/ns, 12.947 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.47 | 76.47 | 76.47 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25569 | 0.25569 | 0.25569 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46931 | 0.46931 | 0.46931 | 0.0 | 0.61 Other | | 0.04327 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2795e+06 ave 1.2795e+06 max 1.2795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279498 Ave neighs/atom = 319.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245506015209, Press = 5.50238848170673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12869.468 -12869.468 -12999.752 -12999.752 252.04389 252.04389 48607.792 48607.792 -856.64287 -856.64287 11000 -12867.063 -12867.063 -12997.69 -12997.69 252.70691 252.70691 48636.942 48636.942 -1471.3129 -1471.3129 Loop time of 77.8052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.613 hours/ns, 12.853 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.019 | 77.019 | 77.019 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22952 | 0.22952 | 0.22952 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45263 | 0.45263 | 0.45263 | 0.0 | 0.58 Other | | 0.1035 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279406 Ave neighs/atom = 319.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265460111333, Press = 7.30928659280672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12867.063 -12867.063 -12997.69 -12997.69 252.70691 252.70691 48636.942 48636.942 -1471.3129 -1471.3129 12000 -12868.698 -12868.698 -13001.512 -13001.512 256.93663 256.93663 48583.545 48583.545 -133.74889 -133.74889 Loop time of 78.7806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.884 hours/ns, 12.693 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.156 | 78.156 | 78.156 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15994 | 0.15994 | 0.15994 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40127 | 0.40127 | 0.40127 | 0.0 | 0.51 Other | | 0.06342 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279262 Ave neighs/atom = 319.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.324716030896, Press = 3.26423056898473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12868.698 -12868.698 -13001.512 -13001.512 256.93663 256.93663 48583.545 48583.545 -133.74889 -133.74889 13000 -12869.236 -12869.236 -12997.615 -12997.615 248.3581 248.3581 48556.121 48556.121 790.98928 790.98928 Loop time of 78.0981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.694 hours/ns, 12.804 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.353 | 77.353 | 77.353 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1699 | 0.1699 | 0.1699 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49168 | 0.49168 | 0.49168 | 0.0 | 0.63 Other | | 0.08331 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27945e+06 ave 1.27945e+06 max 1.27945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279452 Ave neighs/atom = 319.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087556241831, Press = 9.37892843841522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12869.236 -12869.236 -12997.615 -12997.615 248.3581 248.3581 48556.121 48556.121 790.98928 790.98928 14000 -12868.507 -12868.507 -13002.115 -13002.115 258.47383 258.47383 48615.15 48615.15 -1083.2223 -1083.2223 Loop time of 74.916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.153 ns/day, 20.810 hours/ns, 13.348 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.262 | 74.262 | 74.262 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1814 | 0.1814 | 0.1814 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40971 | 0.40971 | 0.40971 | 0.0 | 0.55 Other | | 0.06328 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279408 Ave neighs/atom = 319.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.093843806421, Press = 10.1719684587376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12868.507 -12868.507 -13002.115 -13002.115 258.47383 258.47383 48615.15 48615.15 -1083.2223 -1083.2223 15000 -12868.675 -12868.675 -12998.925 -12998.925 251.97701 251.97701 48636.484 48636.484 -1602.6297 -1602.6297 Loop time of 74.2933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.637 hours/ns, 13.460 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.477 | 73.477 | 73.477 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25037 | 0.25037 | 0.25037 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52283 | 0.52283 | 0.52283 | 0.0 | 0.70 Other | | 0.04325 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27948e+06 ave 1.27948e+06 max 1.27948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279480 Ave neighs/atom = 319.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.137554090294, Press = 3.31400500303263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12868.675 -12868.675 -12998.925 -12998.925 251.97701 251.97701 48636.484 48636.484 -1602.6297 -1602.6297 16000 -12868.015 -12868.015 -13000.451 -13000.451 256.2054 256.2054 48611.086 48611.086 -1008.381 -1008.381 Loop time of 70.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.451 hours/ns, 14.281 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.197 | 69.197 | 69.197 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18968 | 0.18968 | 0.18968 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5719 | 0.5719 | 0.5719 | 0.0 | 0.82 Other | | 0.06361 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27932e+06 ave 1.27932e+06 max 1.27932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279320 Ave neighs/atom = 319.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175670774647, Press = 3.44895647808154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12868.015 -12868.015 -13000.451 -13000.451 256.2054 256.2054 48611.086 48611.086 -1008.381 -1008.381 17000 -12870.584 -12870.584 -13003.06 -13003.06 256.28429 256.28429 48603.364 48603.364 -905.6324 -905.6324 Loop time of 68.875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.132 hours/ns, 14.519 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.272 | 68.272 | 68.272 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1692 | 0.1692 | 0.1692 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41049 | 0.41049 | 0.41049 | 0.0 | 0.60 Other | | 0.02302 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27936e+06 ave 1.27936e+06 max 1.27936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279360 Ave neighs/atom = 319.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.330173337231, Press = 1.79808642153398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12870.584 -12870.584 -13003.06 -13003.06 256.28429 256.28429 48603.364 48603.364 -905.6324 -905.6324 18000 -12867.509 -12867.509 -13000.046 -13000.046 256.40145 256.40145 48590.366 48590.366 -210.81825 -210.81825 Loop time of 66.2862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.413 hours/ns, 15.086 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.667 | 65.667 | 65.667 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16944 | 0.16944 | 0.16944 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36647 | 0.36647 | 0.36647 | 0.0 | 0.55 Other | | 0.08319 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27946e+06 ave 1.27946e+06 max 1.27946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279458 Ave neighs/atom = 319.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.303354890149, Press = -1.36815279313937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12867.509 -12867.509 -13000.046 -13000.046 256.40145 256.40145 48590.366 48590.366 -210.81825 -210.81825 19000 -12872.001 -12872.001 -13000.591 -13000.591 248.76495 248.76495 48538.921 48538.921 1114.4828 1114.4828 Loop time of 66.74 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.539 hours/ns, 14.984 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.191 | 66.191 | 66.191 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099274 | 0.099274 | 0.099274 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42602 | 0.42602 | 0.42602 | 0.0 | 0.64 Other | | 0.0233 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2794e+06 ave 1.2794e+06 max 1.2794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279398 Ave neighs/atom = 319.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.2884221427, Press = 3.44464030367789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12872.001 -12872.001 -13000.591 -13000.591 248.76495 248.76495 48538.921 48538.921 1114.4828 1114.4828 20000 -12868.792 -12868.792 -12999.064 -12999.064 252.02073 252.02073 48588.146 48588.146 -223.45307 -223.45307 Loop time of 63.3186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.588 hours/ns, 15.793 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.915 | 62.915 | 62.915 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23003 | 0.23003 | 0.23003 | 0.0 | 0.36 Other | | 0.04322 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27949e+06 ave 1.27949e+06 max 1.27949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279494 Ave neighs/atom = 319.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.343526483704, Press = 4.00081731686898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12868.792 -12868.792 -12999.064 -12999.064 252.02073 252.02073 48588.146 48588.146 -223.45307 -223.45307 21000 -12865.964 -12865.964 -12999.922 -12999.922 259.15097 259.15097 48551.949 48551.949 734.5002 734.5002 Loop time of 69.5441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.318 hours/ns, 14.379 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.822 | 68.822 | 68.822 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16606 | 0.16606 | 0.16606 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53269 | 0.53269 | 0.53269 | 0.0 | 0.77 Other | | 0.0233 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279372 Ave neighs/atom = 319.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.348456051176, Press = 2.63811542977334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12865.964 -12865.964 -12999.922 -12999.922 259.15097 259.15097 48551.949 48551.949 734.5002 734.5002 22000 -12876.359 -12876.359 -13004.738 -13004.738 248.35757 248.35757 48525.713 48525.713 978.95051 978.95051 Loop time of 65.3378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.149 hours/ns, 15.305 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.652 | 64.652 | 64.652 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49315 | 0.49315 | 0.49315 | 0.0 | 0.75 Other | | 0.04342 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27951e+06 ave 1.27951e+06 max 1.27951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279508 Ave neighs/atom = 319.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.285045730581, Press = 3.26944168432237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12876.359 -12876.359 -13004.738 -13004.738 248.35757 248.35757 48525.713 48525.713 978.95051 978.95051 23000 -12868.291 -12868.291 -12998.92 -12998.92 252.71135 252.71135 48589.086 48589.086 -411.25331 -411.25331 Loop time of 63.2522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.570 hours/ns, 15.810 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.716 | 62.716 | 62.716 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31219 | 0.31219 | 0.31219 | 0.0 | 0.49 Other | | 0.0736 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27961e+06 ave 1.27961e+06 max 1.27961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279614 Ave neighs/atom = 319.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.199219917035, Press = 3.02667885950954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12868.291 -12868.291 -12998.92 -12998.92 252.71135 252.71135 48589.086 48589.086 -411.25331 -411.25331 24000 -12867.922 -12867.922 -12997.061 -12997.061 249.82687 249.82687 48631.139 48631.139 -1360.5728 -1360.5728 Loop time of 64.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.931 hours/ns, 15.492 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.997 | 63.997 | 63.997 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37711 | 0.37711 | 0.37711 | 0.0 | 0.58 Other | | 0.04352 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279466 Ave neighs/atom = 319.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.151591656515, Press = 2.36955171036563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12867.922 -12867.922 -12997.061 -12997.061 249.82687 249.82687 48631.139 48631.139 -1360.5728 -1360.5728 25000 -12870.168 -12870.168 -12998.866 -12998.866 248.97448 248.97448 48652.981 48652.981 -2072.4326 -2072.4326 Loop time of 69.0375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.177 hours/ns, 14.485 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.279 | 68.279 | 68.279 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21958 | 0.21958 | 0.21958 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47524 | 0.47524 | 0.47524 | 0.0 | 0.69 Other | | 0.06368 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27924e+06 ave 1.27924e+06 max 1.27924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279236 Ave neighs/atom = 319.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125264709014, Press = 1.50362904764504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12870.168 -12870.168 -12998.866 -12998.866 248.97448 248.97448 48652.981 48652.981 -2072.4326 -2072.4326 26000 -12868.957 -12868.957 -12999.946 -12999.946 253.40596 253.40596 48604.979 48604.979 -858.83649 -858.83649 Loop time of 66.3698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.436 hours/ns, 15.067 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.848 | 65.848 | 65.848 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36967 | 0.36967 | 0.36967 | 0.0 | 0.56 Other | | 0.04314 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27925e+06 ave 1.27925e+06 max 1.27925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279248 Ave neighs/atom = 319.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 48577.7653600475 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0