# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.266347639262676*${_u_distance} variable latticeconst_converted equal 5.266347639262676*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000465155 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 146059.083903987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 146059.083903987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 146059.083903987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.23 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -148.68128 -148.68128 -320.89028 -320.89028 333.15 333.15 146059.08 146059.08 1259.3496 1259.3496 1000 -0.68382949 -0.68382949 -162.63694 -162.63694 313.30928 313.30928 206615.9 206615.9 2251.6556 2251.6556 Loop time of 28.0863 on 1 procs for 1000 steps with 4000 atoms Performance: 3.076 ns/day, 7.802 hours/ns, 35.605 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 | 26.83 | 26.83 | 26.83 | 0.0 | 95.53 Neigh | 0.8245 | 0.8245 | 0.8245 | 0.0 | 2.94 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25479 | 0.25479 | 0.25479 | 0.0 | 0.91 Other | | 0.0471 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6489 ave 6489 max 6489 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: 465508 ave 465508 max 465508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465508 Ave neighs/atom = 116.377 Neighbor list builds = 16 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -0.68382949 -0.68382949 -162.63694 -162.63694 313.30928 313.30928 206615.9 206615.9 2251.6556 2251.6556 2000 48.315618 48.315618 -122.27554 -122.27554 330.02017 330.02017 275677.31 275677.31 1089.3446 1089.3446 Loop time of 21.9971 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.461 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.76 | 20.76 | 20.76 | 0.0 | 94.38 Neigh | 0.63512 | 0.63512 | 0.63512 | 0.0 | 2.89 Comm | 0.09355 | 0.09355 | 0.09355 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40002 | 0.40002 | 0.40002 | 0.0 | 1.82 Other | | 0.1082 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5825 ave 5825 max 5825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343278 ave 343278 max 343278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343278 Ave neighs/atom = 85.8195 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 48.315618 48.315618 -122.27554 -122.27554 330.02017 330.02017 275677.31 275677.31 1089.3446 1089.3446 3000 73.163833 73.163833 -97.900041 -97.900041 330.93466 330.93466 345207.7 345207.7 706.47077 706.47077 Loop time of 16.8225 on 1 procs for 1000 steps with 4000 atoms Performance: 5.136 ns/day, 4.673 hours/ns, 59.444 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.795 | 15.795 | 15.795 | 0.0 | 93.89 Neigh | 0.49104 | 0.49104 | 0.49104 | 0.0 | 2.92 Comm | 0.05373 | 0.05373 | 0.05373 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43158 | 0.43158 | 0.43158 | 0.0 | 2.57 Other | | 0.05135 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5291 ave 5291 max 5291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274518 ave 274518 max 274518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274518 Ave neighs/atom = 68.6295 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 73.163833 73.163833 -97.900041 -97.900041 330.93466 330.93466 345207.7 345207.7 706.47077 706.47077 4000 90.215677 90.215677 -81.277287 -81.277287 331.76477 331.76477 420035.55 420035.55 505.72354 505.72354 Loop time of 13.2654 on 1 procs for 1000 steps with 4000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.384 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.162 | 12.162 | 12.162 | 0.0 | 91.68 Neigh | 0.48863 | 0.48863 | 0.48863 | 0.0 | 3.68 Comm | 0.18178 | 0.18178 | 0.18178 | 0.0 | 1.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.41528 | 0.41528 | 0.41528 | 0.0 | 3.13 Other | | 0.01741 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225410 ave 225410 max 225410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225410 Ave neighs/atom = 56.3525 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 90.215677 90.215677 -81.277287 -81.277287 331.76477 331.76477 420035.55 420035.55 505.72354 505.72354 5000 105.99668 105.99668 -66.48191 -66.48191 333.67153 333.67153 505987.64 505987.64 394.43009 394.43009 Loop time of 11.4438 on 1 procs for 1000 steps with 4000 atoms Performance: 7.550 ns/day, 3.179 hours/ns, 87.383 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 92.47 Neigh | 0.34523 | 0.34523 | 0.34523 | 0.0 | 3.02 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 1.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33413 | 0.33413 | 0.33413 | 0.0 | 2.92 Other | | 0.01711 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187200 ave 187200 max 187200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187200 Ave neighs/atom = 46.8 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.416543496338, Press = 390.347232414216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 105.99668 105.99668 -66.48191 -66.48191 333.67153 333.67153 505987.64 505987.64 394.43009 394.43009 6000 118.90918 118.90918 -56.953494 -56.953494 340.21827 340.21827 604664.96 604664.96 321.85851 321.85851 Loop time of 10.6878 on 1 procs for 1000 steps with 4000 atoms Performance: 8.084 ns/day, 2.969 hours/ns, 93.565 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6818 | 9.6818 | 9.6818 | 0.0 | 90.59 Neigh | 0.36839 | 0.36839 | 0.36839 | 0.0 | 3.45 Comm | 0.13224 | 0.13224 | 0.13224 | 0.0 | 1.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46833 | 0.46833 | 0.46833 | 0.0 | 4.38 Other | | 0.03695 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4175 ave 4175 max 4175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155782 ave 155782 max 155782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155782 Ave neighs/atom = 38.9455 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.061008849574, Press = 350.83107159514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 118.90918 118.90918 -56.953494 -56.953494 340.21827 340.21827 604664.96 604664.96 321.85851 321.85851 7000 123.13099 123.13099 -47.994277 -47.994277 331.05342 331.05342 720926.21 720926.21 252.38112 252.38112 Loop time of 9.30916 on 1 procs for 1000 steps with 4000 atoms Performance: 9.281 ns/day, 2.586 hours/ns, 107.421 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3476 | 8.3476 | 8.3476 | 0.0 | 89.67 Neigh | 0.31837 | 0.31837 | 0.31837 | 0.0 | 3.42 Comm | 0.16995 | 0.16995 | 0.16995 | 0.0 | 1.83 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41652 | 0.41652 | 0.41652 | 0.0 | 4.47 Other | | 0.05672 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132272 ave 132272 max 132272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132272 Ave neighs/atom = 33.068 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.206688288887, Press = 320.388113534722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 123.13099 123.13099 -47.994277 -47.994277 331.05342 331.05342 720926.21 720926.21 252.38112 252.38112 8000 130.57811 130.57811 -40.458585 -40.458585 330.88209 330.88209 856845.59 856845.59 216.11358 216.11358 Loop time of 7.94615 on 1 procs for 1000 steps with 4000 atoms Performance: 10.873 ns/day, 2.207 hours/ns, 125.847 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0284 | 7.0284 | 7.0284 | 0.0 | 88.45 Neigh | 0.35701 | 0.35701 | 0.35701 | 0.0 | 4.49 Comm | 0.027783 | 0.027783 | 0.027783 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47653 | 0.47653 | 0.47653 | 0.0 | 6.00 Other | | 0.05635 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3554 ave 3554 max 3554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111612 ave 111612 max 111612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111612 Ave neighs/atom = 27.903 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.075363316812, Press = 293.230321056206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 130.57811 130.57811 -40.458585 -40.458585 330.88209 330.88209 856845.59 856845.59 216.11358 216.11358 9000 136.76552 136.76552 -35.019062 -35.019062 332.32892 332.32892 1016496.1 1016496.1 168.50776 168.50776 Loop time of 6.95203 on 1 procs for 1000 steps with 4000 atoms Performance: 12.428 ns/day, 1.931 hours/ns, 143.843 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0054 | 6.0054 | 6.0054 | 0.0 | 86.38 Neigh | 0.34936 | 0.34936 | 0.34936 | 0.0 | 5.03 Comm | 0.076087 | 0.076087 | 0.076087 | 0.0 | 1.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43513 | 0.43513 | 0.43513 | 0.0 | 6.26 Other | | 0.08602 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93962 ave 93962 max 93962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93962 Ave neighs/atom = 23.4905 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.058898219338, Press = 269.798667429111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 136.76552 136.76552 -35.019062 -35.019062 332.32892 332.32892 1016496.1 1016496.1 168.50776 168.50776 10000 142.36767 142.36767 -29.540604 -29.540604 332.56822 332.56822 1202594.6 1202594.6 147.70933 147.70933 Loop time of 6.40216 on 1 procs for 1000 steps with 4000 atoms Performance: 13.495 ns/day, 1.778 hours/ns, 156.197 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4897 | 5.4897 | 5.4897 | 0.0 | 85.75 Neigh | 0.27553 | 0.27553 | 0.27553 | 0.0 | 4.30 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 1.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43578 | 0.43578 | 0.43578 | 0.0 | 6.81 Other | | 0.09613 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79806 ave 79806 max 79806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79806 Ave neighs/atom = 19.9515 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.105677982887, Press = 248.916983927071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 142.36767 142.36767 -29.540604 -29.540604 332.56822 332.56822 1202594.6 1202594.6 147.70933 147.70933 11000 146.16942 146.16942 -24.864444 -24.864444 330.87661 330.87661 1419984.6 1419984.6 123.46461 123.46461 Loop time of 5.7504 on 1 procs for 1000 steps with 4000 atoms Performance: 15.025 ns/day, 1.597 hours/ns, 173.901 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8826 | 4.8826 | 4.8826 | 0.0 | 84.91 Neigh | 0.25316 | 0.25316 | 0.25316 | 0.0 | 4.40 Comm | 0.083838 | 0.083838 | 0.083838 | 0.0 | 1.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.49515 | 0.49515 | 0.49515 | 0.0 | 8.61 Other | | 0.03565 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67226 ave 67226 max 67226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67226 Ave neighs/atom = 16.8065 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.318764015508, Press = 230.504658079153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 146.16942 146.16942 -24.864444 -24.864444 330.87661 330.87661 1419984.6 1419984.6 123.46461 123.46461 12000 149.88331 149.88331 -21.693642 -21.693642 331.92726 331.92726 1677574.8 1677574.8 105.31337 105.31337 Loop time of 5.23214 on 1 procs for 1000 steps with 4000 atoms Performance: 16.513 ns/day, 1.453 hours/ns, 191.126 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.307 | 4.307 | 4.307 | 0.0 | 82.32 Neigh | 0.20839 | 0.20839 | 0.20839 | 0.0 | 3.98 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 2.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.57804 | 0.57804 | 0.57804 | 0.0 | 11.05 Other | | 0.01569 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2829 ave 2829 max 2829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57310 ave 57310 max 57310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57310 Ave neighs/atom = 14.3275 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.308479782386, Press = 214.506789451312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 149.88331 149.88331 -21.693642 -21.693642 331.92726 331.92726 1677574.8 1677574.8 105.31337 105.31337 13000 153.23851 153.23851 -17.639697 -17.639697 330.57549 330.57549 1981534.4 1981534.4 93.142846 93.142846 Loop time of 4.51763 on 1 procs for 1000 steps with 4000 atoms Performance: 19.125 ns/day, 1.255 hours/ns, 221.355 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7009 | 3.7009 | 3.7009 | 0.0 | 81.92 Neigh | 0.23767 | 0.23767 | 0.23767 | 0.0 | 5.26 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52282 | 0.52282 | 0.52282 | 0.0 | 11.57 Other | | 0.03496 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 12.087 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.30252395869, Press = 200.317644033179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 153.23851 153.23851 -17.639697 -17.639697 330.57549 330.57549 1981534.4 1981534.4 93.142846 93.142846 14000 159.83064 159.83064 -14.392655 -14.392655 337.04677 337.04677 2337915.2 2337915.2 80.669804 80.669804 Loop time of 4.14307 on 1 procs for 1000 steps with 4000 atoms Performance: 20.854 ns/day, 1.151 hours/ns, 241.367 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3329 | 3.3329 | 3.3329 | 0.0 | 80.45 Neigh | 0.20987 | 0.20987 | 0.20987 | 0.0 | 5.07 Comm | 0.070596 | 0.070596 | 0.070596 | 0.0 | 1.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51476 | 0.51476 | 0.51476 | 0.0 | 12.42 Other | | 0.01487 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40870 ave 40870 max 40870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40870 Ave neighs/atom = 10.2175 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.257410451812, Press = 187.52252480414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.323 | 6.323 | 6.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 159.83064 159.83064 -14.392655 -14.392655 337.04677 337.04677 2337915.2 2337915.2 80.669804 80.669804 15000 158.10666 158.10666 -12.667289 -12.667289 330.37378 330.37378 2757989.7 2757989.7 65.635248 65.635248 Loop time of 3.817 on 1 procs for 1000 steps with 4000 atoms Performance: 22.636 ns/day, 1.060 hours/ns, 261.986 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9772 | 2.9772 | 2.9772 | 0.0 | 78.00 Neigh | 0.18847 | 0.18847 | 0.18847 | 0.0 | 4.94 Comm | 0.060066 | 0.060066 | 0.060066 | 0.0 | 1.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5156 | 0.5156 | 0.5156 | 0.0 | 13.51 Other | | 0.07568 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34442 ave 34442 max 34442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34442 Ave neighs/atom = 8.6105 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.309599235265, Press = 176.018281647486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 158.10666 158.10666 -12.667289 -12.667289 330.37378 330.37378 2757989.7 2757989.7 65.635248 65.635248 16000 160.77778 160.77778 -11.03025 -11.03025 332.37429 332.37429 3253009.7 3253009.7 55.549744 55.549744 Loop time of 3.40752 on 1 procs for 1000 steps with 4000 atoms Performance: 25.356 ns/day, 0.947 hours/ns, 293.468 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6352 | 2.6352 | 2.6352 | 0.0 | 77.34 Neigh | 0.18086 | 0.18086 | 0.18086 | 0.0 | 5.31 Comm | 0.039284 | 0.039284 | 0.039284 | 0.0 | 1.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49736 | 0.49736 | 0.49736 | 0.0 | 14.60 Other | | 0.05477 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29542 ave 29542 max 29542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29542 Ave neighs/atom = 7.3855 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.222190054594, Press = 165.636918110642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 160.77778 160.77778 -11.03025 -11.03025 332.37429 332.37429 3253009.7 3253009.7 55.549744 55.549744 17000 162.45516 162.45516 -9.4832045 -9.4832045 332.62643 332.62643 3835695.4 3835695.4 46.992151 46.992151 Loop time of 2.93722 on 1 procs for 1000 steps with 4000 atoms Performance: 29.416 ns/day, 0.816 hours/ns, 340.458 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3574 | 2.3574 | 2.3574 | 0.0 | 80.26 Neigh | 0.13524 | 0.13524 | 0.13524 | 0.0 | 4.60 Comm | 0.038002 | 0.038002 | 0.038002 | 0.0 | 1.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31221 | 0.31221 | 0.31221 | 0.0 | 10.63 Other | | 0.09438 | | | 3.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 6.272 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.197480206336, Press = 156.220188196968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 162.45516 162.45516 -9.4832045 -9.4832045 332.62643 332.62643 3835695.4 3835695.4 46.992151 46.992151 18000 164.74092 164.74092 -8.0244505 -8.0244505 334.22633 334.22633 4513235.6 4513235.6 40.33936 40.33936 Loop time of 2.76997 on 1 procs for 1000 steps with 4000 atoms Performance: 31.192 ns/day, 0.769 hours/ns, 361.014 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1323 | 2.1323 | 2.1323 | 0.0 | 76.98 Neigh | 0.15128 | 0.15128 | 0.15128 | 0.0 | 5.46 Comm | 0.037347 | 0.037347 | 0.037347 | 0.0 | 1.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35454 | 0.35454 | 0.35454 | 0.0 | 12.80 Other | | 0.0945 | | | 3.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1966 ave 1966 max 1966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21790 ave 21790 max 21790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21790 Ave neighs/atom = 5.4475 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.068003483121, Press = 147.596420422726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.394 | 6.394 | 6.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 164.74092 164.74092 -8.0244505 -8.0244505 334.22633 334.22633 4513235.6 4513235.6 40.33936 40.33936 19000 165.27803 165.27803 -7.2057624 -7.2057624 333.68159 333.68159 5315857.8 5315857.8 33.795995 33.795995 Loop time of 2.68089 on 1 procs for 1000 steps with 4000 atoms Performance: 32.228 ns/day, 0.745 hours/ns, 373.011 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8315 | 1.8315 | 1.8315 | 0.0 | 68.32 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 5.51 Comm | 0.056092 | 0.056092 | 0.056092 | 0.0 | 2.09 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.59165 | 0.59165 | 0.59165 | 0.0 | 22.07 Other | | 0.05381 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18566 ave 18566 max 18566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18566 Ave neighs/atom = 4.6415 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.063719117418, Press = 139.767498044278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.424 | 6.424 | 6.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 165.27803 165.27803 -7.2057624 -7.2057624 333.68159 333.68159 5315857.8 5315857.8 33.795995 33.795995 20000 168.92594 168.92594 -5.5375443 -5.5375443 337.51143 337.51143 6260612.1 6260612.1 29.673491 29.673491 Loop time of 2.35921 on 1 procs for 1000 steps with 4000 atoms Performance: 36.622 ns/day, 0.655 hours/ns, 423.870 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7085 | 1.7085 | 1.7085 | 0.0 | 72.42 Neigh | 0.16676 | 0.16676 | 0.16676 | 0.0 | 7.07 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 1.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33411 | 0.33411 | 0.33411 | 0.0 | 14.16 Other | | 0.1142 | | | 4.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 3.886 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.10919908702, Press = 132.6142682653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 168.92594 168.92594 -5.5375443 -5.5375443 337.51143 337.51143 6260612.1 6260612.1 29.673491 29.673491 21000 161.68368 161.68368 -5.4190967 -5.4190967 323.27165 323.27165 7366730.2 7366730.2 24.003492 24.003492 Loop time of 2.36709 on 1 procs for 1000 steps with 4000 atoms Performance: 36.500 ns/day, 0.658 hours/ns, 422.459 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7971 | 1.7971 | 1.7971 | 0.0 | 75.92 Neigh | 0.1464 | 0.1464 | 0.1464 | 0.0 | 6.18 Comm | 0.034594 | 0.034594 | 0.034594 | 0.0 | 1.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35443 | 0.35443 | 0.35443 | 0.0 | 14.97 Other | | 0.03448 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1541 ave 1541 max 1541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 3.288 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.026787325117, Press = 126.043747603253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.474 | 6.474 | 6.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 161.68368 161.68368 -5.4190967 -5.4190967 323.27165 323.27165 7366730.2 7366730.2 24.003492 24.003492 22000 166.76904 166.76904 -4.1400643 -4.1400643 330.63526 330.63526 8659755.4 8659755.4 21.028475 21.028475 Loop time of 2.12134 on 1 procs for 1000 steps with 4000 atoms Performance: 40.729 ns/day, 0.589 hours/ns, 471.400 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 62.66 Neigh | 0.17457 | 0.17457 | 0.17457 | 0.0 | 8.23 Comm | 0.053815 | 0.053815 | 0.053815 | 0.0 | 2.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.53022 | 0.53022 | 0.53022 | 0.0 | 24.99 Other | | 0.03342 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11494 ave 11494 max 11494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11494 Ave neighs/atom = 2.8735 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.958238482749, Press = 120.004006455259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.513 | 6.513 | 6.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 166.76904 166.76904 -4.1400643 -4.1400643 330.63526 330.63526 8659755.4 8659755.4 21.028475 21.028475 23000 168.6488 168.6488 -3.6885283 -3.6885283 333.39824 333.39824 10179773 10179773 17.930314 17.930314 Loop time of 2.07344 on 1 procs for 1000 steps with 4000 atoms Performance: 41.670 ns/day, 0.576 hours/ns, 482.290 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.371 | 1.371 | 1.371 | 0.0 | 66.12 Neigh | 0.22604 | 0.22604 | 0.22604 | 0.0 | 10.90 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 0.64 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.43025 | 0.43025 | 0.43025 | 0.0 | 20.75 Other | | 0.03291 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9546 ave 9546 max 9546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9546 Ave neighs/atom = 2.3865 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.922970904963, Press = 114.446378532865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.555 | 6.555 | 6.555 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 168.6488 168.6488 -3.6885283 -3.6885283 333.39824 333.39824 10179773 10179773 17.930314 17.930314 24000 168.73649 168.73649 -3.2903028 -3.2903028 332.7975 332.7975 11968250 11968250 15.263198 15.263198 Loop time of 1.95016 on 1 procs for 1000 steps with 4000 atoms Performance: 44.304 ns/day, 0.542 hours/ns, 512.779 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2894 | 1.2894 | 1.2894 | 0.0 | 66.12 Neigh | 0.14491 | 0.14491 | 0.14491 | 0.0 | 7.43 Comm | 0.012666 | 0.012666 | 0.012666 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47037 | 0.47037 | 0.47037 | 0.0 | 24.12 Other | | 0.03277 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1258 ave 1258 max 1258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8078 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8078 Ave neighs/atom = 2.0195 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.946247195605, Press = 109.322507015599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.602 | 6.602 | 6.602 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 168.73649 168.73649 -3.2903028 -3.2903028 332.7975 332.7975 11968250 11968250 15.263198 15.263198 25000 170.39295 170.39295 -2.6519895 -2.6519895 334.76718 334.76718 14057537 14057537 13.042356 13.042356 Loop time of 1.82543 on 1 procs for 1000 steps with 4000 atoms Performance: 47.331 ns/day, 0.507 hours/ns, 547.815 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 73.58 Neigh | 0.12535 | 0.12535 | 0.12535 | 0.0 | 6.87 Comm | 0.052582 | 0.052582 | 0.052582 | 0.0 | 2.88 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.29139 | 0.29139 | 0.29139 | 0.0 | 15.96 Other | | 0.01286 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6840 Ave neighs/atom = 1.71 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89820547489, Press = 104.582555106611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.652 | 6.652 | 6.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 170.39295 170.39295 -2.6519895 -2.6519895 334.76718 334.76718 14057537 14057537 13.042356 13.042356 26000 172.50168 172.50168 -2.2815603 -2.2815603 338.13004 338.13004 16510673 16510673 11.19102 11.19102 Loop time of 1.60688 on 1 procs for 1000 steps with 4000 atoms Performance: 53.769 ns/day, 0.446 hours/ns, 622.324 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1119 | 1.1119 | 1.1119 | 0.0 | 69.20 Neigh | 0.065702 | 0.065702 | 0.065702 | 0.0 | 4.09 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 0.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40404 | 0.40404 | 0.40404 | 0.0 | 25.14 Other | | 0.01286 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 1.454 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.911132605193, Press = 100.194770044344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.736 | 6.736 | 6.736 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 172.50168 172.50168 -2.2815603 -2.2815603 338.13004 338.13004 16510673 16510673 11.19102 11.19102 27000 162.05621 162.05621 -2.0377 -2.0377 317.4508 317.4508 19382267 19382267 9.0173248 9.0173248 Loop time of 1.40855 on 1 procs for 1000 steps with 4000 atoms Performance: 61.340 ns/day, 0.391 hours/ns, 709.952 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89042 | 0.89042 | 0.89042 | 0.0 | 63.22 Neigh | 0.12275 | 0.12275 | 0.12275 | 0.0 | 8.71 Comm | 0.051702 | 0.051702 | 0.051702 | 0.0 | 3.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31102 | 0.31102 | 0.31102 | 0.0 | 22.08 Other | | 0.03262 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1078 ave 1078 max 1078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5142 ave 5142 max 5142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5142 Ave neighs/atom = 1.2855 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.867881575732, Press = 96.122428756012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.798 | 6.798 | 6.798 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 162.05621 162.05621 -2.0377 -2.0377 317.4508 317.4508 19382267 19382267 9.0173248 9.0173248 28000 169.03879 169.03879 -1.7419686 -1.7419686 330.38695 330.38695 22741016 22741016 8.0169189 8.0169189 Loop time of 1.56966 on 1 procs for 1000 steps with 4000 atoms Performance: 55.044 ns/day, 0.436 hours/ns, 637.079 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91548 | 0.91548 | 0.91548 | 0.0 | 58.32 Neigh | 0.1419 | 0.1419 | 0.1419 | 0.0 | 9.04 Comm | 0.031103 | 0.031103 | 0.031103 | 0.0 | 1.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42887 | 0.42887 | 0.42887 | 0.0 | 27.32 Other | | 0.05228 | | | 3.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4446 Ave neighs/atom = 1.1115 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.804029442304, Press = 92.3376365573484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 169.03879 169.03879 -1.7419686 -1.7419686 330.38695 330.38695 22741016 22741016 8.0169189 8.0169189 29000 168.74983 168.74983 -1.4554952 -1.4554952 329.27375 329.27375 26692993 26692993 6.8047892 6.8047892 Loop time of 1.19491 on 1 procs for 1000 steps with 4000 atoms Performance: 72.307 ns/day, 0.332 hours/ns, 836.881 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83401 | 0.83401 | 0.83401 | 0.0 | 69.80 Neigh | 0.064927 | 0.064927 | 0.064927 | 0.0 | 5.43 Comm | 0.051104 | 0.051104 | 0.051104 | 0.0 | 4.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23263 | 0.23263 | 0.23263 | 0.0 | 19.47 Other | | 0.01221 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 987 ave 987 max 987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3728 Ave neighs/atom = 0.932 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.8363732672, Press = 88.8155231273136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.014 | 7.014 | 7.014 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 168.74983 168.74983 -1.4554952 -1.4554952 329.27375 329.27375 26692993 26692993 6.8047892 6.8047892 30000 171.15456 171.15456 -1.3356516 -1.3356516 333.69401 333.69401 31314817 31314817 5.853501 5.853501 Loop time of 1.19628 on 1 procs for 1000 steps with 4000 atoms Performance: 72.224 ns/day, 0.332 hours/ns, 835.925 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59555 | 0.59555 | 0.59555 | 0.0 | 49.78 Neigh | 0.18766 | 0.18766 | 0.18766 | 0.0 | 15.69 Comm | 0.030771 | 0.030771 | 0.030771 | 0.0 | 2.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37016 | 0.37016 | 0.37016 | 0.0 | 30.94 Other | | 0.01212 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3220 ave 3220 max 3220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3220 Ave neighs/atom = 0.805 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.84567446374, Press = 85.5298648299975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.139 | 7.139 | 7.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 171.15456 171.15456 -1.3356516 -1.3356516 333.69401 333.69401 31314817 31314817 5.853501 5.853501 31000 172.73422 172.73422 -0.99505936 -0.99505936 336.09108 336.09108 36717820 36717820 5.0287146 5.0287146 Loop time of 1.41853 on 1 procs for 1000 steps with 4000 atoms Performance: 60.908 ns/day, 0.394 hours/ns, 704.956 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71821 | 0.71821 | 0.71821 | 0.0 | 50.63 Neigh | 0.13022 | 0.13022 | 0.13022 | 0.0 | 9.18 Comm | 0.050437 | 0.050437 | 0.050437 | 0.0 | 3.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50818 | 0.50818 | 0.50818 | 0.0 | 35.82 Other | | 0.01145 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724 Ave neighs/atom = 0.681 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.851438449514, Press = 82.459681042373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.278 | 7.278 | 7.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 172.73422 172.73422 -0.99505936 -0.99505936 336.09108 336.09108 36717820 36717820 5.0287146 5.0287146 32000 171.27026 171.27026 -1.0452942 -1.0452942 333.35612 333.35612 43051783 43051783 4.2803446 4.2803446 Loop time of 1.55985 on 1 procs for 1000 steps with 4000 atoms Performance: 55.390 ns/day, 0.433 hours/ns, 641.086 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8104 | 0.8104 | 0.8104 | 0.0 | 51.95 Neigh | 0.14374 | 0.14374 | 0.14374 | 0.0 | 9.21 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 2.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48456 | 0.48456 | 0.48456 | 0.0 | 31.06 Other | | 0.08255 | | | 5.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 875 ave 875 max 875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2350 Ave neighs/atom = 0.5875 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85239828086, Press = 79.5872046038491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.43 | 7.43 | 7.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 171.27026 171.27026 -1.0452942 -1.0452942 333.35612 333.35612 43051783 43051783 4.2803446 4.2803446 33000 169.68897 169.68897 -0.81026229 -0.81026229 329.84233 329.84233 50485726 50485726 3.5937319 3.5937319 Loop time of 1.22176 on 1 procs for 1000 steps with 4000 atoms Performance: 70.718 ns/day, 0.339 hours/ns, 818.491 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68678 | 0.68678 | 0.68678 | 0.0 | 56.21 Neigh | 0.085712 | 0.085712 | 0.085712 | 0.0 | 7.02 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 2.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38591 | 0.38591 | 0.38591 | 0.0 | 31.59 Other | | 0.03239 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 831 ave 831 max 831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2006 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2006 Ave neighs/atom = 0.5015 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887460917458, Press = 76.8955611884294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.596 | 7.596 | 7.596 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 169.68897 169.68897 -0.81026229 -0.81026229 329.84233 329.84233 50485726 50485726 3.5937319 3.5937319 34000 172.07544 172.07544 -0.59938701 -0.59938701 334.05117 334.05117 59173181 59173181 3.1212858 3.1212858 Loop time of 1.42316 on 1 procs for 1000 steps with 4000 atoms Performance: 60.710 ns/day, 0.395 hours/ns, 702.660 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66079 | 0.66079 | 0.66079 | 0.0 | 46.43 Neigh | 0.21502 | 0.21502 | 0.21502 | 0.0 | 15.11 Comm | 0.0097027 | 0.0097027 | 0.0097027 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48608 | 0.48608 | 0.48608 | 0.0 | 34.15 Other | | 0.05154 | | | 3.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 775 ave 775 max 775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678 Ave neighs/atom = 0.4195 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897895167366, Press = 74.3688960880069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.84 | 7.84 | 7.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 172.07544 172.07544 -0.59938701 -0.59938701 334.05117 334.05117 59173181 59173181 3.1212858 3.1212858 35000 171.41695 171.41695 -0.58371246 -0.58371246 332.74695 332.74695 69319241 69319241 2.6404387 2.6404387 Loop time of 1.40696 on 1 procs for 1000 steps with 4000 atoms Performance: 61.409 ns/day, 0.391 hours/ns, 710.752 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84075 | 0.84075 | 0.84075 | 0.0 | 59.76 Neigh | 0.19619 | 0.19619 | 0.19619 | 0.0 | 13.94 Comm | 0.0096257 | 0.0096257 | 0.0096257 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30867 | 0.30867 | 0.30867 | 0.0 | 21.94 Other | | 0.05169 | | | 3.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1362 Ave neighs/atom = 0.3405 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889188131241, Press = 71.9934468141029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.111 | 8.111 | 8.111 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 171.41695 171.41695 -0.58371246 -0.58371246 332.74695 332.74695 69319241 69319241 2.6404387 2.6404387 36000 169.86526 169.86526 -0.57585128 -0.57585128 329.72989 329.72989 81209613 81209613 2.2331449 2.2331449 Loop time of 1.25628 on 1 procs for 1000 steps with 4000 atoms Performance: 68.774 ns/day, 0.349 hours/ns, 795.998 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61025 | 0.61025 | 0.61025 | 0.0 | 48.58 Neigh | 0.17123 | 0.17123 | 0.17123 | 0.0 | 13.63 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 2.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41335 | 0.41335 | 0.41335 | 0.0 | 32.90 Other | | 0.03175 | | | 2.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232 Ave neighs/atom = 0.308 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.893282089329, Press = 69.7574349461465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.412 | 8.412 | 8.412 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 169.86526 169.86526 -0.57585128 -0.57585128 329.72989 329.72989 81209613 81209613 2.2331449 2.2331449 37000 170.90577 170.90577 -0.3988058 -0.3988058 331.40033 331.40033 95070261 95070261 1.9331891 1.9331891 Loop time of 1.21121 on 1 procs for 1000 steps with 4000 atoms Performance: 71.334 ns/day, 0.336 hours/ns, 825.624 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61796 | 0.61796 | 0.61796 | 0.0 | 51.02 Neigh | 0.23165 | 0.23165 | 0.23165 | 0.0 | 19.13 Comm | 0.0093505 | 0.0093505 | 0.0093505 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3209 | 0.3209 | 0.3209 | 0.0 | 26.49 Other | | 0.03131 | | | 2.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 0.265 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.891435410072, Press = 67.6493983346682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 170.90577 170.90577 -0.3988058 -0.3988058 331.40033 331.40033 95070261 95070261 1.9331891 1.9331891 38000 171.23381 171.23381 -0.32509938 -0.32509938 331.89234 331.89234 1.113136e+08 1.113136e+08 1.6423896 1.6423896 Loop time of 1.20242 on 1 procs for 1000 steps with 4000 atoms Performance: 71.855 ns/day, 0.334 hours/ns, 831.655 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52229 | 0.52229 | 0.52229 | 0.0 | 43.44 Neigh | 0.18821 | 0.18821 | 0.18821 | 0.0 | 15.65 Comm | 0.019353 | 0.019353 | 0.019353 | 0.0 | 1.61 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40108 | 0.40108 | 0.40108 | 0.0 | 33.36 Other | | 0.07145 | | | 5.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 615 ave 615 max 615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 908 Ave neighs/atom = 0.227 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90290777081, Press = 65.6597017513169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.105 | 9.105 | 9.105 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 171.23381 171.23381 -0.32509938 -0.32509938 331.89234 331.89234 1.113136e+08 1.113136e+08 1.6423896 1.6423896 39000 173.22476 173.22476 -0.24851935 -0.24851935 335.59583 335.59583 1.302307e+08 1.302307e+08 1.4253689 1.4253689 Loop time of 1.40288 on 1 procs for 1000 steps with 4000 atoms Performance: 61.588 ns/day, 0.390 hours/ns, 712.819 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65438 | 0.65438 | 0.65438 | 0.0 | 46.65 Neigh | 0.24285 | 0.24285 | 0.24285 | 0.0 | 17.31 Comm | 0.0089114 | 0.0089114 | 0.0089114 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48511 | 0.48511 | 0.48511 | 0.0 | 34.58 Other | | 0.0116 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812 Ave neighs/atom = 0.203 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865947315005, Press = 63.7788247276738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.605 | 9.605 | 9.605 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 173.22476 173.22476 -0.24851935 -0.24851935 335.59583 335.59583 1.302307e+08 1.302307e+08 1.4253689 1.4253689 40000 174.38899 174.38899 -0.27253931 -0.27253931 337.89458 337.89458 1.5234407e+08 1.5234407e+08 1.2246735 1.2246735 Loop time of 1.23348 on 1 procs for 1000 steps with 4000 atoms Performance: 70.046 ns/day, 0.343 hours/ns, 810.714 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62232 | 0.62232 | 0.62232 | 0.0 | 50.45 Neigh | 0.10012 | 0.10012 | 0.10012 | 0.0 | 8.12 Comm | 0.029271 | 0.029271 | 0.029271 | 0.0 | 2.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45016 | 0.45016 | 0.45016 | 0.0 | 36.50 Other | | 0.03158 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 644 Ave neighs/atom = 0.161 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 152344070.133712 A^3 has become larger than 146059083.903987 A^3. Aborting calculation. Total wall time: 0:03:21