# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521521747112274*${_u_distance} variable latticeconst_converted equal 3.521521747112274*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52152174711227 Lattice spacing in x,y,z = 3.52152 3.52152 3.52152 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2152 35.2152 35.2152) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000488997 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43670.7976237263 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*1*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43670.7976237263*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43670.7976237263 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22950.616 -22950.616 -23122.825 -23122.825 333.15 333.15 43670.798 43670.798 4211.9646 4211.9646 1000 -22766.132 -22766.132 -22936.98 -22936.98 330.51782 330.51782 44113.809 44113.809 2459.9576 2459.9576 Loop time of 2256.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.765 hours/ns, 0.443 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2256 | 2256 | 2256 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097214 | 0.097214 | 0.097214 | 0.0 | 0.00 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.20931 | 0.20931 | 0.20931 | 0.0 | 0.01 Other | | 0.0186 | | | 0.00 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22766.132 -22766.132 -22936.98 -22936.98 330.51782 330.51782 44113.809 44113.809 2459.9576 2459.9576 2000 -22777.759 -22777.759 -22951.694 -22951.694 336.48859 336.48859 44141.507 44141.507 -244.53798 -244.53798 Loop time of 2238.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.898 hours/ns, 0.447 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2238.6 | 2238.6 | 2238.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057169 | 0.057169 | 0.057169 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.01 Other | | 0.01827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325106 ave 325106 max 325106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325106 Ave neighs/atom = 81.2765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22777.759 -22777.759 -22951.694 -22951.694 336.48859 336.48859 44141.507 44141.507 -244.53798 -244.53798 3000 -22777.351 -22777.351 -22944.572 -22944.572 323.50012 323.50012 44152.676 44152.676 -377.2035 -377.2035 Loop time of 2242.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.800 hours/ns, 0.446 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.8 | 2241.8 | 2241.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077195 | 0.077195 | 0.077195 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.01 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324770 ave 324770 max 324770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324770 Ave neighs/atom = 81.1925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22777.351 -22777.351 -22944.572 -22944.572 323.50012 323.50012 44152.676 44152.676 -377.2035 -377.2035 4000 -22775.32 -22775.32 -22945.551 -22945.551 329.32352 329.32352 44154.846 44154.846 -412.53272 -412.53272 Loop time of 2237.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.614 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2237.5 | 2237.5 | 2237.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057048 | 0.057048 | 0.057048 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25047 | 0.25047 | 0.25047 | 0.0 | 0.01 Other | | 0.03832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324820 ave 324820 max 324820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324820 Ave neighs/atom = 81.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22775.32 -22775.32 -22945.551 -22945.551 329.32352 329.32352 44154.846 44154.846 -412.53272 -412.53272 5000 -22778.915 -22778.915 -22950.966 -22950.966 332.84436 332.84436 44141.766 44141.766 -274.7498 -274.7498 Loop time of 2238.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.909 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2238.6 | 2238.6 | 2238.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054819 | 0.054819 | 0.054819 | 0.0 | 0.00 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.01 Other | | 0.03818 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324792 ave 324792 max 324792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324792 Ave neighs/atom = 81.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.34719757745, Press = -19.2071718647051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22778.915 -22778.915 -22950.966 -22950.966 332.84436 332.84436 44141.766 44141.766 -274.7498 -274.7498 6000 -22773.503 -22773.503 -22946.69 -22946.69 335.04146 335.04146 44159.973 44159.973 -702.2684 -702.2684 Loop time of 2253.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.091 hours/ns, 0.444 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2253.7 | 2253.7 | 2253.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036862 | 0.036862 | 0.036862 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17504 | 0.17504 | 0.17504 | 0.0 | 0.01 Other | | 0.01816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324908 ave 324908 max 324908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324908 Ave neighs/atom = 81.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.641536438637, Press = -14.9025399897984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22773.503 -22773.503 -22946.69 -22946.69 335.04146 335.04146 44159.973 44159.973 -702.2684 -702.2684 7000 -22778.877 -22778.877 -22951.489 -22951.489 333.92914 333.92914 44138.97 44138.97 -240.44939 -240.44939 Loop time of 2246.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.093 hours/ns, 0.445 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2246.5 | 2246.5 | 2246.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19648 | 0.19648 | 0.19648 | 0.0 | 0.01 Other | | 0.01834 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324802 ave 324802 max 324802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324802 Ave neighs/atom = 81.2005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.962608587436, Press = -31.9608158847638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22778.877 -22778.877 -22951.489 -22951.489 333.92914 333.92914 44138.97 44138.97 -240.44939 -240.44939 8000 -22774.93 -22774.93 -22947.904 -22947.904 334.62928 334.62928 44097.204 44097.204 2203.9552 2203.9552 Loop time of 2255.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.398 hours/ns, 0.443 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2254.7 | 2254.7 | 2254.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056581 | 0.056581 | 0.056581 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21282 | 0.21282 | 0.21282 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324950 ave 324950 max 324950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324950 Ave neighs/atom = 81.2375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933037732151, Press = -17.4457062138777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22774.93 -22774.93 -22947.904 -22947.904 334.62928 334.62928 44097.204 44097.204 2203.9552 2203.9552 9000 -22777.29 -22777.29 -22948.614 -22948.614 331.43879 331.43879 44092.751 44092.751 2196.9728 2196.9728 Loop time of 2237.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.597 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2237.5 | 2237.5 | 2237.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037146 | 0.037146 | 0.037146 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.01 Other | | 0.01827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325280 ave 325280 max 325280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325280 Ave neighs/atom = 81.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.544736812329, Press = -0.0604518840888994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22777.29 -22777.29 -22948.614 -22948.614 331.43879 331.43879 44092.751 44092.751 2196.9728 2196.9728 10000 -22772.717 -22772.717 -22947.056 -22947.056 337.27027 337.27027 44126.55 44126.55 828.76621 828.76621 Loop time of 2241.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.614 hours/ns, 0.446 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.1 | 2241.1 | 2241.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037222 | 0.037222 | 0.037222 | 0.0 | 0.00 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.21412 | 0.21412 | 0.21412 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325166 ave 325166 max 325166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325166 Ave neighs/atom = 81.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928962295923, Press = 3.85654578175946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22772.717 -22772.717 -22947.056 -22947.056 337.27027 337.27027 44126.55 44126.55 828.76621 828.76621 11000 -22775.518 -22775.518 -22948.701 -22948.701 335.03519 335.03519 44139.428 44139.428 46.927712 46.927712 Loop time of 2224.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.830 hours/ns, 0.450 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2223.9 | 2223.9 | 2223.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057007 | 0.057007 | 0.057007 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 0.01 Other | | 0.0182 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324984 ave 324984 max 324984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324984 Ave neighs/atom = 81.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812712710309, Press = 4.63693477477662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22775.518 -22775.518 -22948.701 -22948.701 335.03519 335.03519 44139.428 44139.428 46.927712 46.927712 12000 -22779.316 -22779.316 -22947.726 -22947.726 325.79945 325.79945 44138.957 44138.957 73.106043 73.106043 Loop time of 2233.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.458 hours/ns, 0.448 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2233.4 | 2233.4 | 2233.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17478 | 0.17478 | 0.17478 | 0.0 | 0.01 Other | | 0.01838 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324922 ave 324922 max 324922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324922 Ave neighs/atom = 81.2305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797760249902, Press = 1.60628139088052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22779.316 -22779.316 -22947.726 -22947.726 325.79945 325.79945 44138.957 44138.957 73.106043 73.106043 13000 -22774.794 -22774.794 -22947.642 -22947.642 334.38679 334.38679 44147.991 44147.991 -266.09316 -266.09316 Loop time of 2247.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.204 hours/ns, 0.445 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2246.9 | 2246.9 | 2246.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037101 | 0.037101 | 0.037101 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19433 | 0.19433 | 0.19433 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325020 ave 325020 max 325020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325020 Ave neighs/atom = 81.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.58228424985, Press = 0.918908266484142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22774.794 -22774.794 -22947.642 -22947.642 334.38679 334.38679 44147.991 44147.991 -266.09316 -266.09316 14000 -22784.54 -22784.54 -22950.529 -22950.529 321.11786 321.11786 44142.41 44142.41 -450.27682 -450.27682 Loop time of 2248.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.692 hours/ns, 0.445 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2248.6 | 2248.6 | 2248.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05696 | 0.05696 | 0.05696 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19367 | 0.19367 | 0.19367 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324822 ave 324822 max 324822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324822 Ave neighs/atom = 81.2055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.541974075401, Press = 1.58635419228501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22784.54 -22784.54 -22950.529 -22950.529 321.11786 321.11786 44142.41 44142.41 -450.27682 -450.27682 15000 -22771.472 -22771.472 -22943.566 -22943.566 332.9258 332.9258 44180.982 44180.982 -1365.9912 -1365.9912 Loop time of 2243.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 623.256 hours/ns, 0.446 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2243.4 | 2243.4 | 2243.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057374 | 0.057374 | 0.057374 | 0.0 | 0.00 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.23636 | 0.23636 | 0.23636 | 0.0 | 0.01 Other | | 0.03828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324982 ave 324982 max 324982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324982 Ave neighs/atom = 81.2455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.424655294479, Press = 0.106296484936508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22771.472 -22771.472 -22943.566 -22943.566 332.9258 332.9258 44180.982 44180.982 -1365.9912 -1365.9912 16000 -22777.274 -22777.274 -22950.496 -22950.496 335.10885 335.10885 44186.204 44186.204 -2353.0124 -2353.0124 Loop time of 2246.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.003 hours/ns, 0.445 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2246.1 | 2246.1 | 2246.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057254 | 0.057254 | 0.057254 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.245 | 0.245 | 0.245 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324758 ave 324758 max 324758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324758 Ave neighs/atom = 81.1895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.552173291174, Press = -4.01929059288306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22777.274 -22777.274 -22950.496 -22950.496 335.10885 335.10885 44186.204 44186.204 -2353.0124 -2353.0124 17000 -22770.4 -22770.4 -22940.36 -22940.36 328.79874 328.79874 44173.307 44173.307 -809.85734 -809.85734 Loop time of 2243.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 623.186 hours/ns, 0.446 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2243.2 | 2243.2 | 2243.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1957 | 0.1957 | 0.1957 | 0.0 | 0.01 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324702 ave 324702 max 324702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324702 Ave neighs/atom = 81.1755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785798115925, Press = -8.40893260825319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22770.4 -22770.4 -22940.36 -22940.36 328.79874 328.79874 44173.307 44173.307 -809.85734 -809.85734 18000 -22778.046 -22778.046 -22947.996 -22947.996 328.77873 328.77873 44120.074 44120.074 982.02503 982.02503 Loop time of 2239.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.014 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2239 | 2239 | 2239 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 0.01 Other | | 0.01823 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324748 ave 324748 max 324748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324748 Ave neighs/atom = 81.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919494413993, Press = -3.02220341731822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22778.046 -22778.046 -22947.996 -22947.996 328.77873 328.77873 44120.074 44120.074 982.02503 982.02503 19000 -22772.82 -22772.82 -22946.304 -22946.304 335.61611 335.61611 44112.864 44112.864 1586.3671 1586.3671 Loop time of 2235.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.978 hours/ns, 0.447 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2235.3 | 2235.3 | 2235.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036828 | 0.036828 | 0.036828 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.01 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325102 ave 325102 max 325102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325102 Ave neighs/atom = 81.2755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.031831308323, Press = -0.412344504378549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22772.82 -22772.82 -22946.304 -22946.304 335.61611 335.61611 44112.864 44112.864 1586.3671 1586.3671 20000 -22777.562 -22777.562 -22947.09 -22947.09 327.96318 327.96318 44097.994 44097.994 2072.512 2072.512 Loop time of 2226.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 618.365 hours/ns, 0.449 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.8 | 2225.8 | 2225.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037488 | 0.037488 | 0.037488 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20957 | 0.20957 | 0.20957 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325122 ave 325122 max 325122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325122 Ave neighs/atom = 81.2805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155723725062, Press = 1.71134010206654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22777.562 -22777.562 -22947.09 -22947.09 327.96318 327.96318 44097.994 44097.994 2072.512 2072.512 21000 -22772.375 -22772.375 -22948.797 -22948.797 341.2986 341.2986 44128.781 44128.781 610.42333 610.42333 Loop time of 2245.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 623.880 hours/ns, 0.445 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2245.7 | 2245.7 | 2245.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037382 | 0.037382 | 0.037382 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25468 | 0.25468 | 0.25468 | 0.0 | 0.01 Other | | 0.01835 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325136 ave 325136 max 325136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325136 Ave neighs/atom = 81.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221381390167, Press = 3.70881922269222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22772.375 -22772.375 -22948.797 -22948.797 341.2986 341.2986 44128.781 44128.781 610.42333 610.42333 22000 -22777.631 -22777.631 -22948.55 -22948.55 330.65376 330.65376 44157.376 44157.376 -783.90428 -783.90428 Loop time of 2221.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.083 hours/ns, 0.450 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2221.2 | 2221.2 | 2221.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036944 | 0.036944 | 0.036944 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19436 | 0.19436 | 0.19436 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325060 ave 325060 max 325060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325060 Ave neighs/atom = 81.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.339460421612, Press = 3.07126087712646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22777.631 -22777.631 -22948.55 -22948.55 330.65376 330.65376 44157.376 44157.376 -783.90428 -783.90428 23000 -22774.255 -22774.255 -22946.138 -22946.138 332.51924 332.51924 44176.861 44176.861 -1414.0821 -1414.0821 Loop time of 2067.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 574.429 hours/ns, 0.484 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2067.6 | 2067.6 | 2067.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057063 | 0.057063 | 0.057063 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22917 | 0.22917 | 0.22917 | 0.0 | 0.01 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324790 ave 324790 max 324790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324790 Ave neighs/atom = 81.1975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375801154958, Press = 0.762815787552021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22774.255 -22774.255 -22946.138 -22946.138 332.51924 332.51924 44176.861 44176.861 -1414.0821 -1414.0821 24000 -22775.875 -22775.875 -22949.982 -22949.982 336.82063 336.82063 44188.62 44188.62 -2267.7989 -2267.7989 Loop time of 2068.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 574.510 hours/ns, 0.484 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2068 | 2068 | 2068 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036993 | 0.036993 | 0.036993 | 0.0 | 0.00 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.01 Other | | 0.01837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324706 ave 324706 max 324706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324706 Ave neighs/atom = 81.1765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232320300393, Press = -1.18194359559933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22775.875 -22775.875 -22949.982 -22949.982 336.82063 336.82063 44188.62 44188.62 -2267.7989 -2267.7989 25000 -22778.712 -22778.712 -22948.524 -22948.524 328.51161 328.51161 44165.601 44165.601 -1181.796 -1181.796 Loop time of 2058.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 571.909 hours/ns, 0.486 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2058.6 | 2058.6 | 2058.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.01 Other | | 0.01824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324540 ave 324540 max 324540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324540 Ave neighs/atom = 81.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.219279865911, Press = -3.33410578529862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22778.712 -22778.712 -22948.524 -22948.524 328.51161 328.51161 44165.601 44165.601 -1181.796 -1181.796 26000 -22772.804 -22772.804 -22945.989 -22945.989 335.03699 335.03699 44143.643 44143.643 123.74729 123.74729 Loop time of 2055.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 570.993 hours/ns, 0.486 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2055.4 | 2055.4 | 2055.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324792 ave 324792 max 324792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324792 Ave neighs/atom = 81.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.116758136923, Press = -2.83671670036568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22772.804 -22772.804 -22945.989 -22945.989 335.03699 335.03699 44143.643 44143.643 123.74729 123.74729 27000 -22777.034 -22777.034 -22945.387 -22945.387 325.69021 325.69021 44122.314 44122.314 1113.2342 1113.2342 Loop time of 2060.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 572.289 hours/ns, 0.485 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2059.9 | 2059.9 | 2059.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036781 | 0.036781 | 0.036781 | 0.0 | 0.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.19396 | 0.19396 | 0.19396 | 0.0 | 0.01 Other | | 0.06829 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324974 ave 324974 max 324974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324974 Ave neighs/atom = 81.2435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.10261430346, Press = -1.08061854626406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22777.034 -22777.034 -22945.387 -22945.387 325.69021 325.69021 44122.314 44122.314 1113.2342 1113.2342 28000 -22774.126 -22774.126 -22946.605 -22946.605 333.67206 333.67206 44133.531 44133.531 560.5735 560.5735 Loop time of 2056.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 571.244 hours/ns, 0.486 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2056.2 | 2056.2 | 2056.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056958 | 0.056958 | 0.056958 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325110 ave 325110 max 325110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325110 Ave neighs/atom = 81.2775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44141.8587053196 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0