# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000499964 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -455.13975 -455.13975 -617.01053 -617.01053 313.15 313.15 234283.14 234283.14 737.98328 737.98328 1000 -270.82149 -270.82149 -421.944 -421.944 292.35674 292.35674 299178.78 299178.78 733.79227 733.79227 Loop time of 26.5852 on 1 procs for 1000 steps with 4000 atoms Performance: 3.250 ns/day, 7.385 hours/ns, 37.615 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.499 | 25.499 | 25.499 | 0.0 | 95.91 Neigh | 0.46309 | 0.46309 | 0.46309 | 0.0 | 1.74 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.41 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39635 | 0.39635 | 0.39635 | 0.0 | 1.49 Other | | 0.1192 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 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: 477526 ave 477526 max 477526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477526 Ave neighs/atom = 119.382 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -270.82149 -270.82149 -421.944 -421.944 292.35674 292.35674 299178.78 299178.78 733.79227 733.79227 2000 -166.1664 -166.1664 -329.33909 -329.33909 315.66863 315.66863 369556.22 369556.22 365.58269 365.58269 Loop time of 22.3108 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.197 hours/ns, 44.821 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.282 | 21.282 | 21.282 | 0.0 | 95.39 Neigh | 0.46615 | 0.46615 | 0.46615 | 0.0 | 2.09 Comm | 0.17541 | 0.17541 | 0.17541 | 0.0 | 0.79 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.34891 | 0.34891 | 0.34891 | 0.0 | 1.56 Other | | 0.03863 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5981 ave 5981 max 5981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379676 ave 379676 max 379676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379676 Ave neighs/atom = 94.919 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -166.1664 -166.1664 -329.33909 -329.33909 315.66863 315.66863 369556.22 369556.22 365.58269 365.58269 3000 -122.69112 -122.69112 -285.49665 -285.49665 314.95833 314.95833 425480.88 425480.88 163.88178 163.88178 Loop time of 18.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.909 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.987 | 17.987 | 17.987 | 0.0 | 95.17 Neigh | 0.29609 | 0.29609 | 0.29609 | 0.0 | 1.57 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 0.64 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.45759 | 0.45759 | 0.45759 | 0.0 | 2.42 Other | | 0.0385 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330370 ave 330370 max 330370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330370 Ave neighs/atom = 82.5925 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -122.69112 -122.69112 -285.49665 -285.49665 314.95833 314.95833 425480.88 425480.88 163.88178 163.88178 4000 -92.324298 -92.324298 -254.05563 -254.05563 312.88024 312.88024 474943.33 474943.33 142.50091 142.50091 Loop time of 15.5479 on 1 procs for 1000 steps with 4000 atoms Performance: 5.557 ns/day, 4.319 hours/ns, 64.317 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.694 | 14.694 | 14.694 | 0.0 | 94.51 Neigh | 0.22063 | 0.22063 | 0.22063 | 0.0 | 1.42 Comm | 0.098574 | 0.098574 | 0.098574 | 0.0 | 0.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.47686 | 0.47686 | 0.47686 | 0.0 | 3.07 Other | | 0.05822 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295664 ave 295664 max 295664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295664 Ave neighs/atom = 73.916 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -92.324298 -92.324298 -254.05563 -254.05563 312.88024 312.88024 474943.33 474943.33 142.50091 142.50091 5000 -68.90194 -68.90194 -232.66877 -232.66877 316.81804 316.81804 524810.69 524810.69 97.463599 97.463599 Loop time of 14.9107 on 1 procs for 1000 steps with 4000 atoms Performance: 5.794 ns/day, 4.142 hours/ns, 67.066 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.159 | 14.159 | 14.159 | 0.0 | 94.96 Neigh | 0.22324 | 0.22324 | 0.22324 | 0.0 | 1.50 Comm | 0.083569 | 0.083569 | 0.083569 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40631 | 0.40631 | 0.40631 | 0.0 | 2.72 Other | | 0.0384 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5298 ave 5298 max 5298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267984 ave 267984 max 267984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267984 Ave neighs/atom = 66.996 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.468297476984, Press = 95.1873557918097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -68.90194 -68.90194 -232.66877 -232.66877 316.81804 316.81804 524810.69 524810.69 97.463599 97.463599 6000 -47.649435 -47.649435 -209.71345 -209.71345 313.52383 313.52383 580751.76 580751.76 98.479815 98.479815 Loop time of 13.5222 on 1 procs for 1000 steps with 4000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.953 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.795 | 12.795 | 12.795 | 0.0 | 94.62 Neigh | 0.24295 | 0.24295 | 0.24295 | 0.0 | 1.80 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33024 | 0.33024 | 0.33024 | 0.0 | 2.44 Other | | 0.03812 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242060 ave 242060 max 242060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242060 Ave neighs/atom = 60.515 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240618032585, Press = 102.67149492132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -47.649435 -47.649435 -209.71345 -209.71345 313.52383 313.52383 580751.76 580751.76 98.479815 98.479815 7000 -33.140642 -33.140642 -194.31269 -194.31269 311.79826 311.79826 634786.29 634786.29 87.734904 87.734904 Loop time of 12.4009 on 1 procs for 1000 steps with 4000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.640 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 94.14 Neigh | 0.19265 | 0.19265 | 0.19265 | 0.0 | 1.55 Comm | 0.074804 | 0.074804 | 0.074804 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42126 | 0.42126 | 0.42126 | 0.0 | 3.40 Other | | 0.03782 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4908 ave 4908 max 4908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223476 ave 223476 max 223476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223476 Ave neighs/atom = 55.869 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.276715583599, Press = 89.717500342089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -33.140642 -33.140642 -194.31269 -194.31269 311.79826 311.79826 634786.29 634786.29 87.734904 87.734904 8000 -14.361775 -14.361775 -175.69608 -175.69608 312.11216 312.11216 706503.5 706503.5 96.078073 96.078073 Loop time of 11.7065 on 1 procs for 1000 steps with 4000 atoms Performance: 7.380 ns/day, 3.252 hours/ns, 85.422 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 93.63 Neigh | 0.2281 | 0.2281 | 0.2281 | 0.0 | 1.95 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.92 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37217 | 0.37217 | 0.37217 | 0.0 | 3.18 Other | | 0.03816 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199990 ave 199990 max 199990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199990 Ave neighs/atom = 49.9975 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.192605845567, Press = 90.8345183959189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14.361775 -14.361775 -175.69608 -175.69608 312.11216 312.11216 706503.5 706503.5 96.078073 96.078073 9000 0.55232974 0.55232974 -161.36429 -161.36429 313.23868 313.23868 784983.55 784983.55 76.353595 76.353595 Loop time of 10.1421 on 1 procs for 1000 steps with 4000 atoms Performance: 8.519 ns/day, 2.817 hours/ns, 98.599 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4259 | 9.4259 | 9.4259 | 0.0 | 92.94 Neigh | 0.18247 | 0.18247 | 0.18247 | 0.0 | 1.80 Comm | 0.062163 | 0.062163 | 0.062163 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31377 | 0.31377 | 0.31377 | 0.0 | 3.09 Other | | 0.1578 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182398 ave 182398 max 182398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182398 Ave neighs/atom = 45.5995 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21036268346, Press = 88.4668645662652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 0.55232974 0.55232974 -161.36429 -161.36429 313.23868 313.23868 784983.55 784983.55 76.353595 76.353595 10000 17.564962 17.564962 -145.17408 -145.17408 314.82972 314.82972 878227.45 878227.45 86.231018 86.231018 Loop time of 9.31455 on 1 procs for 1000 steps with 4000 atoms Performance: 9.276 ns/day, 2.587 hours/ns, 107.359 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6864 | 8.6864 | 8.6864 | 0.0 | 93.26 Neigh | 0.17938 | 0.17938 | 0.17938 | 0.0 | 1.93 Comm | 0.05108 | 0.05108 | 0.05108 | 0.0 | 0.55 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36004 | 0.36004 | 0.36004 | 0.0 | 3.87 Other | | 0.03765 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163280 ave 163280 max 163280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163280 Ave neighs/atom = 40.82 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.191232372252, Press = 87.3788996250188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 17.564962 17.564962 -145.17408 -145.17408 314.82972 314.82972 878227.45 878227.45 86.231018 86.231018 11000 30.994775 30.994775 -131.09488 -131.09488 313.57344 313.57344 978600.3 978600.3 83.277154 83.277154 Loop time of 9.18515 on 1 procs for 1000 steps with 4000 atoms Performance: 9.406 ns/day, 2.551 hours/ns, 108.871 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4158 | 8.4158 | 8.4158 | 0.0 | 91.62 Neigh | 0.17651 | 0.17651 | 0.17651 | 0.0 | 1.92 Comm | 0.091245 | 0.091245 | 0.091245 | 0.0 | 0.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44383 | 0.44383 | 0.44383 | 0.0 | 4.83 Other | | 0.05775 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4090 ave 4090 max 4090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147848 ave 147848 max 147848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147848 Ave neighs/atom = 36.962 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206774763053, Press = 84.5626410913996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 30.994775 30.994775 -131.09488 -131.09488 313.57344 313.57344 978600.3 978600.3 83.277154 83.277154 12000 39.246405 39.246405 -119.81795 -119.81795 307.72078 307.72078 1104129.6 1104129.6 76.443667 76.443667 Loop time of 8.00749 on 1 procs for 1000 steps with 4000 atoms Performance: 10.790 ns/day, 2.224 hours/ns, 124.883 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3652 | 7.3652 | 7.3652 | 0.0 | 91.98 Neigh | 0.27673 | 0.27673 | 0.27673 | 0.0 | 3.46 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 1.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21925 | 0.21925 | 0.21925 | 0.0 | 2.74 Other | | 0.03717 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3882 ave 3882 max 3882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131976 ave 131976 max 131976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131976 Ave neighs/atom = 32.994 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.27275039374, Press = 83.0717125270161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 39.246405 39.246405 -119.81795 -119.81795 307.72078 307.72078 1104129.6 1104129.6 76.443667 76.443667 13000 53.953574 53.953574 -108.90353 -108.90353 315.0581 315.0581 1254907.8 1254907.8 76.795364 76.795364 Loop time of 7.12626 on 1 procs for 1000 steps with 4000 atoms Performance: 12.124 ns/day, 1.980 hours/ns, 140.326 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3111 | 6.3111 | 6.3111 | 0.0 | 88.56 Neigh | 0.25023 | 0.25023 | 0.25023 | 0.0 | 3.51 Comm | 0.068397 | 0.068397 | 0.068397 | 0.0 | 0.96 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.4394 | 0.4394 | 0.4394 | 0.0 | 6.17 Other | | 0.05708 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3729 ave 3729 max 3729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117728 ave 117728 max 117728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117728 Ave neighs/atom = 29.432 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20750622127, Press = 81.9155402267664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 53.953574 53.953574 -108.90353 -108.90353 315.0581 315.0581 1254907.8 1254907.8 76.795364 76.795364 14000 63.252805 63.252805 -98.18633 -98.18633 312.31495 312.31495 1438364.9 1438364.9 68.429356 68.429356 Loop time of 6.70882 on 1 procs for 1000 steps with 4000 atoms Performance: 12.879 ns/day, 1.864 hours/ns, 149.058 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9192 | 5.9192 | 5.9192 | 0.0 | 88.23 Neigh | 0.13666 | 0.13666 | 0.13666 | 0.0 | 2.04 Comm | 0.076606 | 0.076606 | 0.076606 | 0.0 | 1.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51947 | 0.51947 | 0.51947 | 0.0 | 7.74 Other | | 0.05683 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3562 ave 3562 max 3562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104708 ave 104708 max 104708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104708 Ave neighs/atom = 26.177 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.172631861625, Press = 80.9043135773538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 63.252805 63.252805 -98.18633 -98.18633 312.31495 312.31495 1438364.9 1438364.9 68.429356 68.429356 15000 73.883884 73.883884 -88.505556 -88.505556 314.15338 314.15338 1642437 1642437 65.172848 65.172848 Loop time of 5.76945 on 1 procs for 1000 steps with 4000 atoms Performance: 14.975 ns/day, 1.603 hours/ns, 173.327 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0184 | 5.0184 | 5.0184 | 0.0 | 86.98 Neigh | 0.10679 | 0.10679 | 0.10679 | 0.0 | 1.85 Comm | 0.045606 | 0.045606 | 0.045606 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46173 | 0.46173 | 0.46173 | 0.0 | 8.00 Other | | 0.1369 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 23.266 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23027348147, Press = 78.9774024696132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.52 | 5.52 | 5.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 73.883884 73.883884 -88.505556 -88.505556 314.15338 314.15338 1642437 1642437 65.172848 65.172848 16000 82.735669 82.735669 -78.092736 -78.092736 311.13346 311.13346 1895114.5 1895114.5 57.175523 57.175523 Loop time of 5.54662 on 1 procs for 1000 steps with 4000 atoms Performance: 15.577 ns/day, 1.541 hours/ns, 180.290 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0157 | 5.0157 | 5.0157 | 0.0 | 90.43 Neigh | 0.17051 | 0.17051 | 0.17051 | 0.0 | 3.07 Comm | 0.044247 | 0.044247 | 0.044247 | 0.0 | 0.80 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29978 | 0.29978 | 0.29978 | 0.0 | 5.40 Other | | 0.01632 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81796 ave 81796 max 81796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81796 Ave neighs/atom = 20.449 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042282757426, Press = 77.3780432354583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.527 | 5.527 | 5.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 82.735669 82.735669 -78.092736 -78.092736 311.13346 311.13346 1895114.5 1895114.5 57.175523 57.175523 17000 92.313694 92.313694 -70.034604 -70.034604 314.07379 314.07379 2187940.8 2187940.8 54.077153 54.077153 Loop time of 4.77345 on 1 procs for 1000 steps with 4000 atoms Performance: 18.100 ns/day, 1.326 hours/ns, 209.492 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0092 | 4.0092 | 4.0092 | 0.0 | 83.99 Neigh | 0.21658 | 0.21658 | 0.21658 | 0.0 | 4.54 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44816 | 0.44816 | 0.44816 | 0.0 | 9.39 Other | | 0.07588 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3028 ave 3028 max 3028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71446 ave 71446 max 71446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71446 Ave neighs/atom = 17.8615 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037471556987, Press = 75.4507416741884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 92.313694 92.313694 -70.034604 -70.034604 314.07379 314.07379 2187940.8 2187940.8 54.077153 54.077153 18000 99.427405 99.427405 -62.959346 -62.959346 314.14818 314.14818 2536582.1 2536582.1 45.003125 45.003125 Loop time of 4.46358 on 1 procs for 1000 steps with 4000 atoms Performance: 19.357 ns/day, 1.240 hours/ns, 224.036 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8786 | 3.8786 | 3.8786 | 0.0 | 86.90 Neigh | 0.20994 | 0.20994 | 0.20994 | 0.0 | 4.70 Comm | 0.042813 | 0.042813 | 0.042813 | 0.0 | 0.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29644 | 0.29644 | 0.29644 | 0.0 | 6.64 Other | | 0.03572 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2891 ave 2891 max 2891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62624 ave 62624 max 62624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62624 Ave neighs/atom = 15.656 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.178084695231, Press = 73.472012126231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 99.427405 99.427405 -62.959346 -62.959346 314.14818 314.14818 2536582.1 2536582.1 45.003125 45.003125 19000 107.58655 107.58655 -55.094191 -55.094191 314.71693 314.71693 2949560.9 2949560.9 42.757945 42.757945 Loop time of 4.1078 on 1 procs for 1000 steps with 4000 atoms Performance: 21.033 ns/day, 1.141 hours/ns, 243.439 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4692 | 3.4692 | 3.4692 | 0.0 | 84.45 Neigh | 0.12881 | 0.12881 | 0.12881 | 0.0 | 3.14 Comm | 0.066236 | 0.066236 | 0.066236 | 0.0 | 1.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39791 | 0.39791 | 0.39791 | 0.0 | 9.69 Other | | 0.0456 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 13.5665 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.188494790292, Press = 71.4305875653446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 107.58655 107.58655 -55.094191 -55.094191 314.71693 314.71693 2949560.9 2949560.9 42.757945 42.757945 20000 116.22933 116.22933 -48.10686 -48.10686 317.9195 317.9195 3447019.2 3447019.2 42.339408 42.339408 Loop time of 4.12325 on 1 procs for 1000 steps with 4000 atoms Performance: 20.954 ns/day, 1.145 hours/ns, 242.527 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4054 | 3.4054 | 3.4054 | 0.0 | 82.59 Neigh | 0.12261 | 0.12261 | 0.12261 | 0.0 | 2.97 Comm | 0.060685 | 0.060685 | 0.060685 | 0.0 | 1.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50326 | 0.50326 | 0.50326 | 0.0 | 12.21 Other | | 0.03129 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2547 ave 2547 max 2547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47350 ave 47350 max 47350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47350 Ave neighs/atom = 11.8375 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2109460119, Press = 69.4171477029644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 116.22933 116.22933 -48.10686 -48.10686 317.9195 317.9195 3447019.2 3447019.2 42.339408 42.339408 21000 118.53443 118.53443 -41.780032 -41.780032 310.13919 310.13919 4030672.9 4030672.9 32.941386 32.941386 Loop time of 3.40463 on 1 procs for 1000 steps with 4000 atoms Performance: 25.377 ns/day, 0.946 hours/ns, 293.718 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6666 | 2.6666 | 2.6666 | 0.0 | 78.32 Neigh | 0.17908 | 0.17908 | 0.17908 | 0.0 | 5.26 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46375 | 0.46375 | 0.46375 | 0.0 | 13.62 Other | | 0.07516 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2397 ave 2397 max 2397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41310 ave 41310 max 41310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41310 Ave neighs/atom = 10.3275 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.14609665928, Press = 67.3261003161768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.57 | 5.57 | 5.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 118.53443 118.53443 -41.780032 -41.780032 310.13919 310.13919 4030672.9 4030672.9 32.941386 32.941386 22000 124.81273 124.81273 -37.16097 -37.16097 313.34911 313.34911 4729767.6 4729767.6 30.638965 30.638965 Loop time of 3.1784 on 1 procs for 1000 steps with 4000 atoms Performance: 27.184 ns/day, 0.883 hours/ns, 314.624 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4323 | 2.4323 | 2.4323 | 0.0 | 76.53 Neigh | 0.13508 | 0.13508 | 0.13508 | 0.0 | 4.25 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55698 | 0.55698 | 0.55698 | 0.0 | 17.52 Other | | 0.0351 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2266 ave 2266 max 2266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35534 ave 35534 max 35534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35534 Ave neighs/atom = 8.8835 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.176731434063, Press = 65.2576467620627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.592 | 5.592 | 5.592 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 124.81273 124.81273 -37.16097 -37.16097 313.34911 313.34911 4729767.6 4729767.6 30.638965 30.638965 23000 132.82989 132.82989 -32.364169 -32.364169 319.5791 319.5791 5561113.6 5561113.6 26.268094 26.268094 Loop time of 2.96857 on 1 procs for 1000 steps with 4000 atoms Performance: 29.105 ns/day, 0.825 hours/ns, 336.862 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3036 | 2.3036 | 2.3036 | 0.0 | 77.60 Neigh | 0.15635 | 0.15635 | 0.15635 | 0.0 | 5.27 Comm | 0.058129 | 0.058129 | 0.058129 | 0.0 | 1.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43581 | 0.43581 | 0.43581 | 0.0 | 14.68 Other | | 0.0146 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30148 ave 30148 max 30148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30148 Ave neighs/atom = 7.537 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.184442074266, Press = 63.2085644090114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 132.82989 132.82989 -32.364169 -32.364169 319.5791 319.5791 5561113.6 5561113.6 26.268094 26.268094 24000 135.82599 135.82599 -28.074324 -28.074324 317.07628 317.07628 6536361.9 6536361.9 22.374134 22.374134 Loop time of 2.7975 on 1 procs for 1000 steps with 4000 atoms Performance: 30.885 ns/day, 0.777 hours/ns, 357.463 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1062 | 2.1062 | 2.1062 | 0.0 | 75.29 Neigh | 0.15251 | 0.15251 | 0.15251 | 0.0 | 5.45 Comm | 0.057709 | 0.057709 | 0.057709 | 0.0 | 2.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44618 | 0.44618 | 0.44618 | 0.0 | 15.95 Other | | 0.03486 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1997 ave 1997 max 1997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25902 ave 25902 max 25902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25902 Ave neighs/atom = 6.4755 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.179099549699, Press = 61.1614075452466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.631 | 5.631 | 5.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 135.82599 135.82599 -28.074324 -28.074324 317.07628 317.07628 6536361.9 6536361.9 22.374134 22.374134 25000 135.31056 135.31056 -24.802172 -24.802172 309.74895 309.74895 7690400.3 7690400.3 19.197933 19.197933 Loop time of 2.68913 on 1 procs for 1000 steps with 4000 atoms Performance: 32.129 ns/day, 0.747 hours/ns, 371.868 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9049 | 1.9049 | 1.9049 | 0.0 | 70.84 Neigh | 0.11747 | 0.11747 | 0.11747 | 0.0 | 4.37 Comm | 0.076942 | 0.076942 | 0.076942 | 0.0 | 2.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55544 | 0.55544 | 0.55544 | 0.0 | 20.65 Other | | 0.03435 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1883 ave 1883 max 1883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22198 ave 22198 max 22198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22198 Ave neighs/atom = 5.5495 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.164237344662, Press = 59.1609312061975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.645 | 5.645 | 5.645 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 135.31056 135.31056 -24.802172 -24.802172 309.74895 309.74895 7690400.3 7690400.3 19.197933 19.197933 26000 138.54364 138.54364 -21.182892 -21.182892 309.00181 309.00181 9052281.5 9052281.5 16.626943 16.626943 Loop time of 2.25698 on 1 procs for 1000 steps with 4000 atoms Performance: 38.281 ns/day, 0.627 hours/ns, 443.071 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6838 | 1.6838 | 1.6838 | 0.0 | 74.61 Neigh | 0.087813 | 0.087813 | 0.087813 | 0.0 | 3.89 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 1.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4354 | 0.4354 | 0.4354 | 0.0 | 19.29 Other | | 0.01415 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1785 ave 1785 max 1785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19044 ave 19044 max 19044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19044 Ave neighs/atom = 4.761 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.091636970036, Press = 57.2164134968892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.677 | 5.677 | 5.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.54364 138.54364 -21.182892 -21.182892 309.00181 309.00181 9052281.5 9052281.5 16.626943 16.626943 27000 143.0427 143.0427 -17.906288 -17.906288 311.36672 311.36672 10668332 10668332 14.562102 14.562102 Loop time of 2.11174 on 1 procs for 1000 steps with 4000 atoms Performance: 40.914 ns/day, 0.587 hours/ns, 473.543 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 68.14 Neigh | 0.13391 | 0.13391 | 0.13391 | 0.0 | 6.34 Comm | 0.066234 | 0.066234 | 0.066234 | 0.0 | 3.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43871 | 0.43871 | 0.43871 | 0.0 | 20.77 Other | | 0.03401 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1685 ave 1685 max 1685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16270 ave 16270 max 16270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16270 Ave neighs/atom = 4.0675 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062211022123, Press = 55.3387344729344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 143.0427 143.0427 -17.906288 -17.906288 311.36672 311.36672 10668332 10668332 14.562102 14.562102 28000 146.02611 146.02611 -15.897015 -15.897015 313.25127 313.25127 12579646 12579646 12.396764 12.396764 Loop time of 2.26237 on 1 procs for 1000 steps with 4000 atoms Performance: 38.190 ns/day, 0.628 hours/ns, 442.014 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6957 | 1.6957 | 1.6957 | 0.0 | 74.95 Neigh | 0.12341 | 0.12341 | 0.12341 | 0.0 | 5.45 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40456 | 0.40456 | 0.40456 | 0.0 | 17.88 Other | | 0.02395 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1567 ave 1567 max 1567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13772 ave 13772 max 13772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13772 Ave neighs/atom = 3.443 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.051705774574, Press = 53.5274598163988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 146.02611 146.02611 -15.897015 -15.897015 313.25127 313.25127 12579646 12579646 12.396764 12.396764 29000 148.32519 148.32519 -13.653118 -13.653118 313.35802 313.35802 14846247 14846247 10.926769 10.926769 Loop time of 1.94318 on 1 procs for 1000 steps with 4000 atoms Performance: 44.463 ns/day, 0.540 hours/ns, 514.621 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 76.06 Neigh | 0.081102 | 0.081102 | 0.081102 | 0.0 | 4.17 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35614 | 0.35614 | 0.35614 | 0.0 | 18.33 Other | | 0.01394 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1467 ave 1467 max 1467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11766 ave 11766 max 11766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11766 Ave neighs/atom = 2.9415 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.059970010769, Press = 51.7902497786315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.792 | 5.792 | 5.792 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.32519 148.32519 -13.653118 -13.653118 313.35802 313.35802 14846247 14846247 10.926769 10.926769 30000 150.9971 150.9971 -11.888349 -11.888349 315.11295 315.11295 17527360 17527360 9.2598386 9.2598386 Loop time of 1.76456 on 1 procs for 1000 steps with 4000 atoms Performance: 48.964 ns/day, 0.490 hours/ns, 566.715 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1058 | 1.1058 | 1.1058 | 0.0 | 62.67 Neigh | 0.17785 | 0.17785 | 0.17785 | 0.0 | 10.08 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37368 | 0.37368 | 0.37368 | 0.0 | 21.18 Other | | 0.09373 | | | 5.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10008 ave 10008 max 10008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10008 Ave neighs/atom = 2.502 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.103340057398, Press = 50.125685132448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 150.9971 150.9971 -11.888349 -11.888349 315.11295 315.11295 17527360 17527360 9.2598386 9.2598386 31000 154.66706 154.66706 -10.234382 -10.234382 319.01302 319.01302 20684634 20684634 8.0245837 8.0245837 Loop time of 1.70726 on 1 procs for 1000 steps with 4000 atoms Performance: 50.607 ns/day, 0.474 hours/ns, 585.735 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 69.32 Neigh | 0.10162 | 0.10162 | 0.10162 | 0.0 | 5.95 Comm | 0.063051 | 0.063051 | 0.063051 | 0.0 | 3.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34581 | 0.34581 | 0.34581 | 0.0 | 20.26 Other | | 0.01325 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1293 ave 1293 max 1293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 2.1265 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.096033803255, Press = 48.5316928040284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 154.66706 154.66706 -10.234382 -10.234382 319.01302 319.01302 20684634 20684634 8.0245837 8.0245837 32000 150.00981 150.00981 -8.728829 -8.728829 307.09067 307.09067 24422613 24422613 6.6252821 6.6252821 Loop time of 1.57021 on 1 procs for 1000 steps with 4000 atoms Performance: 55.025 ns/day, 0.436 hours/ns, 636.859 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 67.49 Neigh | 0.12456 | 0.12456 | 0.12456 | 0.0 | 7.93 Comm | 0.012142 | 0.012142 | 0.012142 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36109 | 0.36109 | 0.36109 | 0.0 | 23.00 Other | | 0.01262 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1199 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 1.792 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.059404925124, Press = 47.0101272484714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.973 | 5.973 | 5.973 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 150.00981 150.00981 -8.728829 -8.728829 307.09067 307.09067 24422613 24422613 6.6252821 6.6252821 33000 154.75118 154.75118 -7.0683081 -7.0683081 313.05077 313.05077 28795348 28795348 5.7666492 5.7666492 Loop time of 1.53893 on 1 procs for 1000 steps with 4000 atoms Performance: 56.143 ns/day, 0.427 hours/ns, 649.803 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98217 | 0.98217 | 0.98217 | 0.0 | 63.82 Neigh | 0.060385 | 0.060385 | 0.060385 | 0.0 | 3.92 Comm | 0.041876 | 0.041876 | 0.041876 | 0.0 | 2.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42159 | 0.42159 | 0.42159 | 0.0 | 27.40 Other | | 0.03288 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6044 Ave neighs/atom = 1.511 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.012071618878, Press = 45.556723894957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.035 | 6.035 | 6.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 154.75118 154.75118 -7.0683081 -7.0683081 313.05077 313.05077 28795348 28795348 5.7666492 5.7666492 34000 155.72223 155.72223 -6.3138093 -6.3138093 313.4697 313.4697 33971112 33971112 4.9508822 4.9508822 Loop time of 1.32111 on 1 procs for 1000 steps with 4000 atoms Performance: 65.400 ns/day, 0.367 hours/ns, 756.942 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84071 | 0.84071 | 0.84071 | 0.0 | 63.64 Neigh | 0.10395 | 0.10395 | 0.10395 | 0.0 | 7.87 Comm | 0.031484 | 0.031484 | 0.031484 | 0.0 | 2.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33219 | 0.33219 | 0.33219 | 0.0 | 25.14 Other | | 0.01274 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1083 ave 1083 max 1083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5152 ave 5152 max 5152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5152 Ave neighs/atom = 1.288 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.997519727255, Press = 44.1727435711369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 155.72223 155.72223 -6.3138093 -6.3138093 313.4697 313.4697 33971112 33971112 4.9508822 4.9508822 35000 156.95524 156.95524 -5.461872 -5.461872 314.20692 314.20692 40102406 40102406 4.237248 4.237248 Loop time of 1.39729 on 1 procs for 1000 steps with 4000 atoms Performance: 61.834 ns/day, 0.388 hours/ns, 715.672 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88624 | 0.88624 | 0.88624 | 0.0 | 63.43 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 12.55 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 0.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31226 | 0.31226 | 0.31226 | 0.0 | 22.35 Other | | 0.01234 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4498 Ave neighs/atom = 1.1245 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.01153097705, Press = 42.8560546252841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.251 | 6.251 | 6.251 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 156.95524 156.95524 -5.461872 -5.461872 314.20692 314.20692 40102406 40102406 4.237248 4.237248 36000 156.00084 156.00084 -4.7797335 -4.7797335 311.04092 311.04092 47318024 47318024 3.5569739 3.5569739 Loop time of 1.2569 on 1 procs for 1000 steps with 4000 atoms Performance: 68.741 ns/day, 0.349 hours/ns, 795.610 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73218 | 0.73218 | 0.73218 | 0.0 | 58.25 Neigh | 0.10805 | 0.10805 | 0.10805 | 0.0 | 8.60 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 0.87 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3934 | 0.3934 | 0.3934 | 0.0 | 31.30 Other | | 0.01236 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 967 ave 967 max 967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830 Ave neighs/atom = 0.9575 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.023898098924, Press = 41.602032411585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.377 | 6.377 | 6.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 156.00084 156.00084 -4.7797335 -4.7797335 311.04092 311.04092 47318024 47318024 3.5569739 3.5569739 37000 157.59565 157.59565 -4.4264879 -4.4264879 313.44281 313.44281 55817340 55817340 3.0143105 3.0143105 Loop time of 1.47092 on 1 procs for 1000 steps with 4000 atoms Performance: 58.739 ns/day, 0.409 hours/ns, 679.847 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8958 | 0.8958 | 0.8958 | 0.0 | 60.90 Neigh | 0.17244 | 0.17244 | 0.17244 | 0.0 | 11.72 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 0.73 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33889 | 0.33889 | 0.33889 | 0.0 | 23.04 Other | | 0.05305 | | | 3.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3322 Ave neighs/atom = 0.8305 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.036564474391, Press = 40.4082243924085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.515 | 6.515 | 6.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 157.59565 157.59565 -4.4264879 -4.4264879 313.44281 313.44281 55817340 55817340 3.0143105 3.0143105 38000 160.67751 160.67751 -3.9904767 -3.9904767 318.56138 318.56138 65820188 65820188 2.63015 2.63015 Loop time of 1.50527 on 1 procs for 1000 steps with 4000 atoms Performance: 57.398 ns/day, 0.418 hours/ns, 664.332 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83787 | 0.83787 | 0.83787 | 0.0 | 55.66 Neigh | 0.21402 | 0.21402 | 0.21402 | 0.0 | 14.22 Comm | 0.010486 | 0.010486 | 0.010486 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42092 | 0.42092 | 0.42092 | 0.0 | 27.96 Other | | 0.02195 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2946 Ave neighs/atom = 0.7365 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.038730888129, Press = 39.2717501574154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.721 | 6.721 | 6.721 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 160.67751 160.67751 -3.9904767 -3.9904767 318.56138 318.56138 65820188 65820188 2.63015 2.63015 39000 157.32735 157.32735 -3.6330754 -3.6330754 311.38885 311.38885 77569379 77569379 2.1579932 2.1579932 Loop time of 1.23482 on 1 procs for 1000 steps with 4000 atoms Performance: 69.970 ns/day, 0.343 hours/ns, 809.833 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66681 | 0.66681 | 0.66681 | 0.0 | 54.00 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 10.44 Comm | 0.010351 | 0.010351 | 0.010351 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39647 | 0.39647 | 0.39647 | 0.0 | 32.11 Other | | 0.03224 | | | 2.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2518 ave 2518 max 2518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518 Ave neighs/atom = 0.6295 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.030699157326, Press = 38.1894037977194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.891 | 6.891 | 6.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 157.32735 157.32735 -3.6330754 -3.6330754 311.38885 311.38885 77569379 77569379 2.1579932 2.1579932 40000 155.4059 155.4059 -2.9936606 -2.9936606 306.43468 306.43468 91417793 91417793 1.8140701 1.8140701 Loop time of 1.23223 on 1 procs for 1000 steps with 4000 atoms Performance: 70.117 ns/day, 0.342 hours/ns, 811.537 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65357 | 0.65357 | 0.65357 | 0.0 | 53.04 Neigh | 0.1626 | 0.1626 | 0.1626 | 0.0 | 13.20 Comm | 0.03003 | 0.03003 | 0.03003 | 0.0 | 2.44 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.33422 | 0.33422 | 0.33422 | 0.0 | 27.12 Other | | 0.05176 | | | 4.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2164 ave 2164 max 2164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2164 Ave neighs/atom = 0.541 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.034700421007, Press = 37.1588925709276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.142 | 7.142 | 7.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 155.4059 155.4059 -2.9936606 -2.9936606 306.43468 306.43468 91417793 91417793 1.8140701 1.8140701 41000 159.95773 159.95773 -2.5154762 -2.5154762 314.31543 314.31543 1.0767901e+08 1.0767901e+08 1.5938451 1.5938451 Loop time of 1.29346 on 1 procs for 1000 steps with 4000 atoms Performance: 66.798 ns/day, 0.359 hours/ns, 773.121 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73837 | 0.73837 | 0.73837 | 0.0 | 57.08 Neigh | 0.15973 | 0.15973 | 0.15973 | 0.0 | 12.35 Comm | 0.0099075 | 0.0099075 | 0.0099075 | 0.0 | 0.77 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37361 | 0.37361 | 0.37361 | 0.0 | 28.88 Other | | 0.01181 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 735 ave 735 max 735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1822 ave 1822 max 1822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1822 Ave neighs/atom = 0.4555 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.048477811598, Press = 36.177066310259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 159.95773 159.95773 -2.5154762 -2.5154762 314.31543 314.31543 1.0767901e+08 1.0767901e+08 1.5938451 1.5938451 42000 161.31438 161.31438 -2.2222273 -2.2222273 316.37266 316.37266 1.2680949e+08 1.2680949e+08 1.3630923 1.3630923 Loop time of 1.15817 on 1 procs for 1000 steps with 4000 atoms Performance: 74.600 ns/day, 0.322 hours/ns, 863.429 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62533 | 0.62533 | 0.62533 | 0.0 | 53.99 Neigh | 0.15181 | 0.15181 | 0.15181 | 0.0 | 13.11 Comm | 0.0094352 | 0.0094352 | 0.0094352 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33037 | 0.33037 | 0.33037 | 0.0 | 28.52 Other | | 0.04119 | | | 3.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1586 ave 1586 max 1586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586 Ave neighs/atom = 0.3965 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.066328295366, Press = 35.241305511515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.728 | 7.728 | 7.728 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 161.31438 161.31438 -2.2222273 -2.2222273 316.37266 316.37266 1.2680949e+08 1.2680949e+08 1.3630923 1.3630923 43000 159.7586 159.7586 -2.1083468 -2.1083468 313.14258 313.14258 1.4923572e+08 1.4923572e+08 1.1453696 1.1453696 Loop time of 1.12879 on 1 procs for 1000 steps with 4000 atoms Performance: 76.542 ns/day, 0.314 hours/ns, 885.902 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57198 | 0.57198 | 0.57198 | 0.0 | 50.67 Neigh | 0.21835 | 0.21835 | 0.21835 | 0.0 | 19.34 Comm | 0.0093369 | 0.0093369 | 0.0093369 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28213 | 0.28213 | 0.28213 | 0.0 | 24.99 Other | | 0.04696 | | | 4.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324 Ave neighs/atom = 0.331 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.023473537824, Press = 34.3487917995306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.067 | 8.067 | 8.067 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 159.7586 159.7586 -2.1083468 -2.1083468 313.14258 313.14258 1.4923572e+08 1.4923572e+08 1.1453696 1.1453696 44000 155.12862 155.12862 -1.7530974 -1.7530974 303.49831 303.49831 1.7551652e+08 1.7551652e+08 0.94145637 0.94145637 Loop time of 1.13494 on 1 procs for 1000 steps with 4000 atoms Performance: 76.127 ns/day, 0.315 hours/ns, 881.102 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48609 | 0.48609 | 0.48609 | 0.0 | 42.83 Neigh | 0.21135 | 0.21135 | 0.21135 | 0.0 | 18.62 Comm | 0.0094578 | 0.0094578 | 0.0094578 | 0.0 | 0.83 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37649 | 0.37649 | 0.37649 | 0.0 | 33.17 Other | | 0.05152 | | | 4.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1120 Ave neighs/atom = 0.28 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.994517126073, Press = 33.4971491485658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.536 | 8.536 | 8.536 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 155.12862 155.12862 -1.7530974 -1.7530974 303.49831 303.49831 1.7551652e+08 1.7551652e+08 0.94145637 0.94145637 45000 159.63451 159.63451 -1.5345322 -1.5345322 311.79244 311.79244 2.0642487e+08 2.0642487e+08 0.82999956 0.82999956 Loop time of 1.13054 on 1 procs for 1000 steps with 4000 atoms Performance: 76.424 ns/day, 0.314 hours/ns, 884.533 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45973 | 0.45973 | 0.45973 | 0.0 | 40.66 Neigh | 0.21774 | 0.21774 | 0.21774 | 0.0 | 19.26 Comm | 0.0091891 | 0.0091891 | 0.0091891 | 0.0 | 0.81 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41302 | 0.41302 | 0.41302 | 0.0 | 36.53 Other | | 0.03083 | | | 2.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 982 ave 982 max 982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 982 Ave neighs/atom = 0.2455 Neighbor list builds = 53 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.977590132073, Press = 32.6842152522051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.058 | 9.058 | 9.058 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 159.63451 159.63451 -1.5345322 -1.5345322 311.79244 311.79244 2.0642487e+08 2.0642487e+08 0.82999956 0.82999956 46000 160.6372 160.6372 -1.2113965 -1.2113965 313.10708 313.10708 2.4281089e+08 2.4281089e+08 0.70640176 0.70640176 Loop time of 1.20906 on 1 procs for 1000 steps with 4000 atoms Performance: 71.460 ns/day, 0.336 hours/ns, 827.087 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56441 | 0.56441 | 0.56441 | 0.0 | 46.68 Neigh | 0.27099 | 0.27099 | 0.27099 | 0.0 | 22.41 Comm | 0.049203 | 0.049203 | 0.049203 | 0.0 | 4.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29373 | 0.29373 | 0.29373 | 0.0 | 24.29 Other | | 0.03069 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854 Ave neighs/atom = 0.2135 Neighbor list builds = 55 Dangerous builds = 0 if "${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 242810889.586632 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:04:22