# 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 ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000527143 secs variable mass_converted equal 131.293*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -465.47798 -465.47798 -617.01053 -617.01053 293.15 293.15 234283.14 234283.14 690.85038 690.85038 1000 -289.76812 -289.76812 -431.38038 -431.38038 273.95853 273.95853 295675.64 295675.64 636.09706 636.09706 Loop time of 25.6781 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.944 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 | 24.71 | 24.71 | 24.71 | 0.0 | 96.23 Neigh | 0.49888 | 0.49888 | 0.49888 | 0.0 | 1.94 Comm | 0.088558 | 0.088558 | 0.088558 | 0.0 | 0.34 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.34138 | 0.34138 | 0.34138 | 0.0 | 1.33 Other | | 0.03944 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6293 ave 6293 max 6293 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: 479382 ave 479382 max 479382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479382 Ave neighs/atom = 119.846 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -289.76812 -289.76812 -431.38038 -431.38038 273.95853 273.95853 295675.64 295675.64 636.09706 636.09706 2000 -187.78246 -187.78246 -340.27961 -340.27961 295.01609 295.01609 361374.71 361374.71 292.62236 292.62236 Loop time of 22.8307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.784 ns/day, 6.342 hours/ns, 43.801 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.874 | 21.874 | 21.874 | 0.0 | 95.81 Neigh | 0.43694 | 0.43694 | 0.43694 | 0.0 | 1.91 Comm | 0.062699 | 0.062699 | 0.062699 | 0.0 | 0.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41825 | 0.41825 | 0.41825 | 0.0 | 1.83 Other | | 0.03873 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390612 ave 390612 max 390612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390612 Ave neighs/atom = 97.653 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -187.78246 -187.78246 -340.27961 -340.27961 295.01609 295.01609 361374.71 361374.71 292.62236 292.62236 3000 -146.07938 -146.07938 -298.25023 -298.25023 294.38483 294.38483 410477.18 410477.18 156.31677 156.31677 Loop time of 19.2508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.347 hours/ns, 51.946 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.406 | 18.406 | 18.406 | 0.0 | 95.61 Neigh | 0.24715 | 0.24715 | 0.24715 | 0.0 | 1.28 Comm | 0.16052 | 0.16052 | 0.16052 | 0.0 | 0.83 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.39841 | 0.39841 | 0.39841 | 0.0 | 2.07 Other | | 0.03896 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343998 ave 343998 max 343998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343998 Ave neighs/atom = 85.9995 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -146.07938 -146.07938 -298.25023 -298.25023 294.38483 294.38483 410477.18 410477.18 156.31677 156.31677 4000 -115.7055 -115.7055 -268.45584 -268.45584 295.5059 295.5059 455839.42 455839.42 87.624121 87.624121 Loop time of 17.4542 on 1 procs for 1000 steps with 4000 atoms Performance: 4.950 ns/day, 4.848 hours/ns, 57.293 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.707 | 16.707 | 16.707 | 0.0 | 95.72 Neigh | 0.26121 | 0.26121 | 0.26121 | 0.0 | 1.50 Comm | 0.078887 | 0.078887 | 0.078887 | 0.0 | 0.45 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38839 | 0.38839 | 0.38839 | 0.0 | 2.23 Other | | 0.01847 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5565 ave 5565 max 5565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306446 ave 306446 max 306446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306446 Ave neighs/atom = 76.6115 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -115.7055 -115.7055 -268.45584 -268.45584 295.5059 295.5059 455839.42 455839.42 87.624121 87.624121 5000 -93.674772 -93.674772 -246.35798 -246.35798 295.37602 295.37602 496588.72 496588.72 82.583541 82.583541 Loop time of 15.8194 on 1 procs for 1000 steps with 4000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.214 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.073 | 15.073 | 15.073 | 0.0 | 95.28 Neigh | 0.24368 | 0.24368 | 0.24368 | 0.0 | 1.54 Comm | 0.077745 | 0.077745 | 0.077745 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36671 | 0.36671 | 0.36671 | 0.0 | 2.32 Other | | 0.05815 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5400 ave 5400 max 5400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283378 ave 283378 max 283378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283378 Ave neighs/atom = 70.8445 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.964313431162, Press = 86.8950958422424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -93.674772 -93.674772 -246.35798 -246.35798 295.37602 295.37602 496588.72 496588.72 82.583541 82.583541 6000 -75.111027 -75.111027 -227.53294 -227.53294 294.87054 294.87054 538829.66 538829.66 67.685584 67.685584 Loop time of 14.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 6.063 ns/day, 3.958 hours/ns, 70.179 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.421 | 13.421 | 13.421 | 0.0 | 94.18 Neigh | 0.21143 | 0.21143 | 0.21143 | 0.0 | 1.48 Comm | 0.076714 | 0.076714 | 0.076714 | 0.0 | 0.54 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.50228 | 0.50228 | 0.50228 | 0.0 | 3.52 Other | | 0.03828 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249 ave 5249 max 5249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261832 ave 261832 max 261832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261832 Ave neighs/atom = 65.458 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.351508962443, Press = 70.8423633844903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -75.111027 -75.111027 -227.53294 -227.53294 294.87054 294.87054 538829.66 538829.66 67.685584 67.685584 7000 -59.558548 -59.558548 -212.00026 -212.00026 294.90882 294.90882 584442.23 584442.23 68.703831 68.703831 Loop time of 13.9977 on 1 procs for 1000 steps with 4000 atoms Performance: 6.172 ns/day, 3.888 hours/ns, 71.441 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.174 | 13.174 | 13.174 | 0.0 | 94.12 Neigh | 0.22745 | 0.22745 | 0.22745 | 0.0 | 1.62 Comm | 0.11635 | 0.11635 | 0.11635 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40112 | 0.40112 | 0.40112 | 0.0 | 2.87 Other | | 0.07836 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240360 ave 240360 max 240360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240360 Ave neighs/atom = 60.09 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.94956585947, Press = 67.5635925276624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -59.558548 -59.558548 -212.00026 -212.00026 294.90882 294.90882 584442.23 584442.23 68.703831 68.703831 8000 -44.556712 -44.556712 -196.77182 -196.77182 294.47045 294.47045 636228.23 636228.23 64.775803 64.775803 Loop time of 11.9908 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.397 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.365 | 11.365 | 11.365 | 0.0 | 94.78 Neigh | 0.17165 | 0.17165 | 0.17165 | 0.0 | 1.43 Comm | 0.056439 | 0.056439 | 0.056439 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36011 | 0.36011 | 0.36011 | 0.0 | 3.00 Other | | 0.03798 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4916 ave 4916 max 4916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223838 ave 223838 max 223838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223838 Ave neighs/atom = 55.9595 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.208302869628, Press = 65.5967210169214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -44.556712 -44.556712 -196.77182 -196.77182 294.47045 294.47045 636228.23 636228.23 64.775803 64.775803 9000 -35.798433 -35.798433 -183.71963 -183.71963 286.16358 286.16358 689712.09 689712.09 51.882154 51.882154 Loop time of 11.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 7.487 ns/day, 3.206 hours/ns, 86.651 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.739 | 10.739 | 10.739 | 0.0 | 93.06 Neigh | 0.16893 | 0.16893 | 0.16893 | 0.0 | 1.46 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4606 | 0.4606 | 0.4606 | 0.0 | 3.99 Other | | 0.05795 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207358 ave 207358 max 207358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207358 Ave neighs/atom = 51.8395 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.070445921761, Press = 62.5163911942409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -35.798433 -35.798433 -183.71963 -183.71963 286.16358 286.16358 689712.09 689712.09 51.882154 51.882154 10000 -17.374645 -17.374645 -169.85159 -169.85159 294.97698 294.97698 757474.31 757474.31 62.136507 62.136507 Loop time of 10.679 on 1 procs for 1000 steps with 4000 atoms Performance: 8.091 ns/day, 2.966 hours/ns, 93.641 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9393 | 9.9393 | 9.9393 | 0.0 | 93.07 Neigh | 0.18312 | 0.18312 | 0.18312 | 0.0 | 1.71 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 1.07 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.36401 | 0.36401 | 0.36401 | 0.0 | 3.41 Other | | 0.07872 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189064 ave 189064 max 189064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189064 Ave neighs/atom = 47.266 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914753121048, Press = 62.4901413532362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17.374645 -17.374645 -169.85159 -169.85159 294.97698 294.97698 757474.31 757474.31 62.136507 62.136507 11000 -3.4351169 -3.4351169 -155.50131 -155.50131 294.18236 294.18236 833053.8 833053.8 69.826686 69.826686 Loop time of 10.0592 on 1 procs for 1000 steps with 4000 atoms Performance: 8.589 ns/day, 2.794 hours/ns, 99.411 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5049 | 9.5049 | 9.5049 | 0.0 | 94.49 Neigh | 0.1717 | 0.1717 | 0.1717 | 0.0 | 1.71 Comm | 0.051886 | 0.051886 | 0.051886 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31315 | 0.31315 | 0.31315 | 0.0 | 3.11 Other | | 0.01754 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172350 ave 172350 max 172350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172350 Ave neighs/atom = 43.0875 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906574071538, Press = 61.9180779160859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3.4351169 -3.4351169 -155.50131 -155.50131 294.18236 294.18236 833053.8 833053.8 69.826686 69.826686 12000 8.4220657 8.4220657 -144.13729 -144.13729 295.13642 295.13642 920027.83 920027.83 72.991201 72.991201 Loop time of 9.18279 on 1 procs for 1000 steps with 4000 atoms Performance: 9.409 ns/day, 2.551 hours/ns, 108.899 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3983 | 8.3983 | 8.3983 | 0.0 | 91.46 Neigh | 0.17503 | 0.17503 | 0.17503 | 0.0 | 1.91 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 1.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42051 | 0.42051 | 0.42051 | 0.0 | 4.58 Other | | 0.0777 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158076 ave 158076 max 158076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158076 Ave neighs/atom = 39.519 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.809111193012, Press = 61.2110613219131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 8.4220657 8.4220657 -144.13729 -144.13729 295.13642 295.13642 920027.83 920027.83 72.991201 72.991201 13000 23.334614 23.334614 -131.26674 -131.26674 299.08681 299.08681 1032403.2 1032403.2 56.332442 56.332442 Loop time of 8.4778 on 1 procs for 1000 steps with 4000 atoms Performance: 10.191 ns/day, 2.355 hours/ns, 117.955 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8533 | 7.8533 | 7.8533 | 0.0 | 92.63 Neigh | 0.16495 | 0.16495 | 0.16495 | 0.0 | 1.95 Comm | 0.070139 | 0.070139 | 0.070139 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35206 | 0.35206 | 0.35206 | 0.0 | 4.15 Other | | 0.03733 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4089 ave 4089 max 4089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142454 ave 142454 max 142454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142454 Ave neighs/atom = 35.6135 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.845070053238, Press = 61.8063664822831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 23.334614 23.334614 -131.26674 -131.26674 299.08681 299.08681 1032403.2 1032403.2 56.332442 56.332442 14000 31.551382 31.551382 -120.42885 -120.42885 294.01607 294.01607 1154531.5 1154531.5 55.344902 55.344902 Loop time of 8.43901 on 1 procs for 1000 steps with 4000 atoms Performance: 10.238 ns/day, 2.344 hours/ns, 118.497 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6101 | 7.6101 | 7.6101 | 0.0 | 90.18 Neigh | 0.2108 | 0.2108 | 0.2108 | 0.0 | 2.50 Comm | 0.048734 | 0.048734 | 0.048734 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47189 | 0.47189 | 0.47189 | 0.0 | 5.59 Other | | 0.09744 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3897 ave 3897 max 3897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128120 ave 128120 max 128120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128120 Ave neighs/atom = 32.03 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.821760107857, Press = 61.2466626736632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 31.551382 31.551382 -120.42885 -120.42885 294.01607 294.01607 1154531.5 1154531.5 55.344902 55.344902 15000 39.915049 39.915049 -109.08392 -109.08392 288.24861 288.24861 1303918.1 1303918.1 55.776274 55.776274 Loop time of 7.04236 on 1 procs for 1000 steps with 4000 atoms Performance: 12.269 ns/day, 1.956 hours/ns, 141.998 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2241 | 6.2241 | 6.2241 | 0.0 | 88.38 Neigh | 0.26646 | 0.26646 | 0.26646 | 0.0 | 3.78 Comm | 0.067197 | 0.067197 | 0.067197 | 0.0 | 0.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46801 | 0.46801 | 0.46801 | 0.0 | 6.65 Other | | 0.01655 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3724 ave 3724 max 3724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114652 ave 114652 max 114652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114652 Ave neighs/atom = 28.663 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922777187712, Press = 60.9807878318915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 39.915049 39.915049 -109.08392 -109.08392 288.24861 288.24861 1303918.1 1303918.1 55.776274 55.776274 16000 50.001511 50.001511 -98.875791 -98.875791 288.01323 288.01323 1483651.7 1483651.7 56.08884 56.08884 Loop time of 6.54585 on 1 procs for 1000 steps with 4000 atoms Performance: 13.199 ns/day, 1.818 hours/ns, 152.769 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.883 | 5.883 | 5.883 | 0.0 | 89.87 Neigh | 0.1641 | 0.1641 | 0.1641 | 0.0 | 2.51 Comm | 0.12696 | 0.12696 | 0.12696 | 0.0 | 1.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34511 | 0.34511 | 0.34511 | 0.0 | 5.27 Other | | 0.02666 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3546 ave 3546 max 3546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102050 ave 102050 max 102050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102050 Ave neighs/atom = 25.5125 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.974199002188, Press = 60.6746940204053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 50.001511 50.001511 -98.875791 -98.875791 288.01323 288.01323 1483651.7 1483651.7 56.08884 56.08884 17000 60.101071 60.101071 -89.703201 -89.703201 289.80652 289.80652 1690209.4 1690209.4 53.60038 53.60038 Loop time of 6.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 13.608 ns/day, 1.764 hours/ns, 157.503 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6183 | 5.6183 | 5.6183 | 0.0 | 88.49 Neigh | 0.27008 | 0.27008 | 0.27008 | 0.0 | 4.25 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 1.98 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29837 | 0.29837 | 0.29837 | 0.0 | 4.70 Other | | 0.03648 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91432 ave 91432 max 91432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91432 Ave neighs/atom = 22.858 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.983825629975, Press = 59.9898909571065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.52 | 5.52 | 5.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 60.101071 60.101071 -89.703201 -89.703201 289.80652 289.80652 1690209.4 1690209.4 53.60038 53.60038 18000 71.069029 71.069029 -80.368224 -80.368224 292.96564 292.96564 1951580.2 1951580.2 50.436246 50.436246 Loop time of 5.56633 on 1 procs for 1000 steps with 4000 atoms Performance: 15.522 ns/day, 1.546 hours/ns, 179.652 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9401 | 4.9401 | 4.9401 | 0.0 | 88.75 Neigh | 0.23729 | 0.23729 | 0.23729 | 0.0 | 4.26 Comm | 0.044764 | 0.044764 | 0.044764 | 0.0 | 0.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32807 | 0.32807 | 0.32807 | 0.0 | 5.89 Other | | 0.01603 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80036 ave 80036 max 80036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80036 Ave neighs/atom = 20.009 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.961064960437, Press = 59.5383507466045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.527 | 5.527 | 5.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 71.069029 71.069029 -80.368224 -80.368224 292.96564 292.96564 1951580.2 1951580.2 50.436246 50.436246 19000 80.724302 80.724302 -71.000557 -71.000557 293.52203 293.52203 2259507.5 2259507.5 47.22168 47.22168 Loop time of 5.03161 on 1 procs for 1000 steps with 4000 atoms Performance: 17.171 ns/day, 1.398 hours/ns, 198.743 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2467 | 4.2467 | 4.2467 | 0.0 | 84.40 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 4.53 Comm | 0.083672 | 0.083672 | 0.083672 | 0.0 | 1.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43714 | 0.43714 | 0.43714 | 0.0 | 8.69 Other | | 0.03602 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70266 ave 70266 max 70266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70266 Ave neighs/atom = 17.5665 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966638790609, Press = 58.8104904598194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 80.724302 80.724302 -71.000557 -71.000557 293.52203 293.52203 2259507.5 2259507.5 47.22168 47.22168 20000 87.404644 87.404644 -63.049546 -63.049546 291.06383 291.06383 2616852.1 2616852.1 42.324842 42.324842 Loop time of 4.53278 on 1 procs for 1000 steps with 4000 atoms Performance: 19.061 ns/day, 1.259 hours/ns, 220.615 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9917 | 3.9917 | 3.9917 | 0.0 | 88.06 Neigh | 0.1062 | 0.1062 | 0.1062 | 0.0 | 2.34 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35659 | 0.35659 | 0.35659 | 0.0 | 7.87 Other | | 0.05571 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61616 ave 61616 max 61616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61616 Ave neighs/atom = 15.404 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906389361583, Press = 57.7722752791618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 87.404644 87.404644 -63.049546 -63.049546 291.06383 291.06383 2616852.1 2616852.1 42.324842 42.324842 21000 93.138879 93.138879 -56.376393 -56.376393 289.24743 289.24743 3040966.1 3040966.1 36.800113 36.800113 Loop time of 3.97983 on 1 procs for 1000 steps with 4000 atoms Performance: 21.709 ns/day, 1.106 hours/ns, 251.267 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3257 | 3.3257 | 3.3257 | 0.0 | 83.56 Neigh | 0.099918 | 0.099918 | 0.099918 | 0.0 | 2.51 Comm | 0.081532 | 0.081532 | 0.081532 | 0.0 | 2.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43712 | 0.43712 | 0.43712 | 0.0 | 10.98 Other | | 0.03552 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54082 ave 54082 max 54082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54082 Ave neighs/atom = 13.5205 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915492585222, Press = 56.6189995980118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 93.138879 93.138879 -56.376393 -56.376393 289.24743 289.24743 3040966.1 3040966.1 36.800113 36.800113 22000 99.693929 99.693929 -50.713085 -50.713085 290.97257 290.97257 3547456.9 3547456.9 33.269307 33.269307 Loop time of 3.86757 on 1 procs for 1000 steps with 4000 atoms Performance: 22.340 ns/day, 1.074 hours/ns, 258.560 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2839 | 3.2839 | 3.2839 | 0.0 | 84.91 Neigh | 0.11942 | 0.11942 | 0.11942 | 0.0 | 3.09 Comm | 0.040563 | 0.040563 | 0.040563 | 0.0 | 1.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38785 | 0.38785 | 0.38785 | 0.0 | 10.03 Other | | 0.03579 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2538 ave 2538 max 2538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47016 ave 47016 max 47016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47016 Ave neighs/atom = 11.754 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.910611860808, Press = 55.392457170441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 99.693929 99.693929 -50.713085 -50.713085 290.97257 290.97257 3547456.9 3547456.9 33.269307 33.269307 23000 106.06181 106.06181 -44.712433 -44.712433 291.68299 291.68299 4153587.4 4153587.4 28.751768 28.751768 Loop time of 3.63882 on 1 procs for 1000 steps with 4000 atoms Performance: 23.744 ns/day, 1.011 hours/ns, 274.814 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.029 | 3.029 | 3.029 | 0.0 | 83.24 Neigh | 0.19656 | 0.19656 | 0.19656 | 0.0 | 5.40 Comm | 0.060016 | 0.060016 | 0.060016 | 0.0 | 1.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29794 | 0.29794 | 0.29794 | 0.0 | 8.19 Other | | 0.05526 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2383 ave 2383 max 2383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40548 ave 40548 max 40548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40548 Ave neighs/atom = 10.137 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.928857897367, Press = 54.1064030757285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.581 | 5.581 | 5.581 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 106.06181 106.06181 -44.712433 -44.712433 291.68299 291.68299 4153587.4 4153587.4 28.751768 28.751768 24000 112.46138 112.46138 -38.064259 -38.064259 291.20205 291.20205 4862127.6 4862127.6 26.264536 26.264536 Loop time of 2.91975 on 1 procs for 1000 steps with 4000 atoms Performance: 29.592 ns/day, 0.811 hours/ns, 342.495 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4661 | 2.4661 | 2.4661 | 0.0 | 84.46 Neigh | 0.13477 | 0.13477 | 0.13477 | 0.0 | 4.62 Comm | 0.058706 | 0.058706 | 0.058706 | 0.0 | 2.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24534 | 0.24534 | 0.24534 | 0.0 | 8.40 Other | | 0.0148 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 8.808 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.950872637459, Press = 52.7292036512228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.592 | 5.592 | 5.592 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 112.46138 112.46138 -38.064259 -38.064259 291.20205 291.20205 4862127.6 4862127.6 26.264536 26.264536 25000 117.94967 117.94967 -33.371306 -33.371306 292.74068 292.74068 5700616.7 5700616.7 22.485435 22.485435 Loop time of 2.68959 on 1 procs for 1000 steps with 4000 atoms Performance: 32.124 ns/day, 0.747 hours/ns, 371.804 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1917 | 2.1917 | 2.1917 | 0.0 | 81.49 Neigh | 0.12218 | 0.12218 | 0.12218 | 0.0 | 4.54 Comm | 0.04289 | 0.04289 | 0.04289 | 0.0 | 1.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29958 | 0.29958 | 0.29958 | 0.0 | 11.14 Other | | 0.03323 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30270 ave 30270 max 30270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30270 Ave neighs/atom = 7.5675 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.95098570425, Press = 51.3199635197829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 117.94967 117.94967 -33.371306 -33.371306 292.74068 292.74068 5700616.7 5700616.7 22.485435 22.485435 26000 121.69064 121.69064 -29.884267 -29.884267 293.23194 293.23194 6680952.6 6680952.6 20.050057 20.050057 Loop time of 2.57201 on 1 procs for 1000 steps with 4000 atoms Performance: 33.592 ns/day, 0.714 hours/ns, 388.801 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0278 | 2.0278 | 2.0278 | 0.0 | 78.84 Neigh | 0.087205 | 0.087205 | 0.087205 | 0.0 | 3.39 Comm | 0.097173 | 0.097173 | 0.097173 | 0.0 | 3.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29544 | 0.29544 | 0.29544 | 0.0 | 11.49 Other | | 0.06432 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1976 ave 1976 max 1976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26206 ave 26206 max 26206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26206 Ave neighs/atom = 6.5515 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.870338016366, Press = 49.88036117521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.631 | 5.631 | 5.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 121.69064 121.69064 -29.884267 -29.884267 293.23194 293.23194 6680952.6 6680952.6 20.050057 20.050057 27000 127.70913 127.70913 -26.341741 -26.341741 298.02186 298.02186 7861901.3 7861901.3 17.299957 17.299957 Loop time of 2.23672 on 1 procs for 1000 steps with 4000 atoms Performance: 38.628 ns/day, 0.621 hours/ns, 447.084 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6631 | 1.6631 | 1.6631 | 0.0 | 74.35 Neigh | 0.14712 | 0.14712 | 0.14712 | 0.0 | 6.58 Comm | 0.03651 | 0.03651 | 0.03651 | 0.0 | 1.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37564 | 0.37564 | 0.37564 | 0.0 | 16.79 Other | | 0.01435 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1872 ave 1872 max 1872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 5.638 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.886641081844, Press = 48.476026234296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.661 | 5.661 | 5.661 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 127.70913 127.70913 -26.341741 -26.341741 298.02186 298.02186 7861901.3 7861901.3 17.299957 17.299957 28000 130.57253 130.57253 -22.550848 -22.550848 296.22755 296.22755 9268796.2 9268796.2 15.114512 15.114512 Loop time of 2.24382 on 1 procs for 1000 steps with 4000 atoms Performance: 38.506 ns/day, 0.623 hours/ns, 445.669 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7693 | 1.7693 | 1.7693 | 0.0 | 78.85 Neigh | 0.085793 | 0.085793 | 0.085793 | 0.0 | 3.82 Comm | 0.075837 | 0.075837 | 0.075837 | 0.0 | 3.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27874 | 0.27874 | 0.27874 | 0.0 | 12.42 Other | | 0.03413 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 4.8375 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.897459825941, Press = 47.0909682261675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.677 | 5.677 | 5.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 130.57253 130.57253 -22.550848 -22.550848 296.22755 296.22755 9268796.2 9268796.2 15.114512 15.114512 29000 127.40768 127.40768 -19.508218 -19.508218 284.21878 284.21878 10907693 10907693 12.80197 12.80197 Loop time of 2.10904 on 1 procs for 1000 steps with 4000 atoms Performance: 40.966 ns/day, 0.586 hours/ns, 474.148 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5183 | 1.5183 | 1.5183 | 0.0 | 71.99 Neigh | 0.043393 | 0.043393 | 0.043393 | 0.0 | 2.06 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 0.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49785 | 0.49785 | 0.49785 | 0.0 | 23.61 Other | | 0.03417 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1640 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16460 ave 16460 max 16460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16460 Ave neighs/atom = 4.115 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884257690969, Press = 45.7137252862113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 127.40768 127.40768 -19.508218 -19.508218 284.21878 284.21878 10907693 10907693 12.80197 12.80197 30000 129.76973 129.76973 -17.149717 -17.149717 284.22563 284.22563 12866722 12866722 11.21442 11.21442 Loop time of 1.79962 on 1 procs for 1000 steps with 4000 atoms Performance: 48.010 ns/day, 0.500 hours/ns, 555.674 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3236 | 1.3236 | 1.3236 | 0.0 | 73.55 Neigh | 0.10145 | 0.10145 | 0.10145 | 0.0 | 5.64 Comm | 0.034225 | 0.034225 | 0.034225 | 0.0 | 1.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32658 | 0.32658 | 0.32658 | 0.0 | 18.15 Other | | 0.01376 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1506 ave 1506 max 1506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14166 Ave neighs/atom = 3.5415 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84387685036, Press = 44.379367037054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.76973 129.76973 -17.149717 -17.149717 284.22563 284.22563 12866722 12866722 11.21442 11.21442 31000 135.80461 135.80461 -14.584087 -14.584087 290.93714 290.93714 15191784 15191784 9.68771 9.68771 Loop time of 1.77057 on 1 procs for 1000 steps with 4000 atoms Performance: 48.798 ns/day, 0.492 hours/ns, 564.791 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3064 | 1.3064 | 1.3064 | 0.0 | 73.79 Neigh | 0.083621 | 0.083621 | 0.083621 | 0.0 | 4.72 Comm | 0.033736 | 0.033736 | 0.033736 | 0.0 | 1.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3331 | 0.3331 | 0.3331 | 0.0 | 18.81 Other | | 0.01366 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1406 ave 1406 max 1406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11978 ave 11978 max 11978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11978 Ave neighs/atom = 2.9945 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.811904121671, Press = 43.0840489396909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.792 | 5.792 | 5.792 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 135.80461 135.80461 -14.584087 -14.584087 290.93714 290.93714 15191784 15191784 9.68771 9.68771 32000 138.99651 138.99651 -12.696223 -12.696223 293.45988 293.45988 17922196 17922196 8.2953213 8.2953213 Loop time of 1.59034 on 1 procs for 1000 steps with 4000 atoms Performance: 54.328 ns/day, 0.442 hours/ns, 628.797 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9914 | 0.9914 | 0.9914 | 0.0 | 62.34 Neigh | 0.12015 | 0.12015 | 0.12015 | 0.0 | 7.56 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 0.82 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45267 | 0.45267 | 0.45267 | 0.0 | 28.46 Other | | 0.01308 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1322 ave 1322 max 1322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10412 ave 10412 max 10412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10412 Ave neighs/atom = 2.603 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.820999562418, Press = 41.8245705733732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 138.99651 138.99651 -12.696223 -12.696223 293.45988 293.45988 17922196 17922196 8.2953213 8.2953213 33000 140.69357 140.69357 -10.812538 -10.812538 293.09885 293.09885 21174125 21174125 7.1346366 7.1346366 Loop time of 1.44288 on 1 procs for 1000 steps with 4000 atoms Performance: 59.880 ns/day, 0.401 hours/ns, 693.056 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 73.07 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 7.69 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23998 | 0.23998 | 0.23998 | 0.0 | 16.63 Other | | 0.02542 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1235 ave 1235 max 1235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8778 ave 8778 max 8778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8778 Ave neighs/atom = 2.1945 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838879154634, Press = 40.6122192521789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 140.69357 140.69357 -10.812538 -10.812538 293.09885 293.09885 21174125 21174125 7.1346366 7.1346366 34000 141.66758 141.66758 -8.8150022 -8.8150022 291.11876 291.11876 25019530 25019530 6.1397426 6.1397426 Loop time of 1.36024 on 1 procs for 1000 steps with 4000 atoms Performance: 63.518 ns/day, 0.378 hours/ns, 735.165 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89789 | 0.89789 | 0.89789 | 0.0 | 66.01 Neigh | 0.06404 | 0.06404 | 0.06404 | 0.0 | 4.71 Comm | 0.052117 | 0.052117 | 0.052117 | 0.0 | 3.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3132 | 0.3132 | 0.3132 | 0.0 | 23.03 Other | | 0.03296 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7462 Ave neighs/atom = 1.8655 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852072059602, Press = 39.4449348788778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.973 | 5.973 | 5.973 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 141.66758 141.66758 -8.8150022 -8.8150022 291.11876 291.11876 25019530 25019530 6.1397426 6.1397426 35000 143.37991 143.37991 -7.5257699 -7.5257699 291.93728 291.93728 29540572 29540572 5.1709375 5.1709375 Loop time of 1.37136 on 1 procs for 1000 steps with 4000 atoms Performance: 63.003 ns/day, 0.381 hours/ns, 729.202 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96656 | 0.96656 | 0.96656 | 0.0 | 70.48 Neigh | 0.044418 | 0.044418 | 0.044418 | 0.0 | 3.24 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31511 | 0.31511 | 0.31511 | 0.0 | 22.98 Other | | 0.03343 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6310 ave 6310 max 6310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6310 Ave neighs/atom = 1.5775 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841565171271, Press = 38.3215243212534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.068 | 6.068 | 6.068 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 143.37991 143.37991 -7.5257699 -7.5257699 291.93728 291.93728 29540572 29540572 5.1709375 5.1709375 36000 144.53622 144.53622 -6.6503489 -6.6503489 292.48068 292.48068 34860360 34860360 4.4247621 4.4247621 Loop time of 1.37962 on 1 procs for 1000 steps with 4000 atoms Performance: 62.626 ns/day, 0.383 hours/ns, 724.840 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90607 | 0.90607 | 0.90607 | 0.0 | 65.68 Neigh | 0.064586 | 0.064586 | 0.064586 | 0.0 | 4.68 Comm | 0.011378 | 0.011378 | 0.011378 | 0.0 | 0.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38469 | 0.38469 | 0.38469 | 0.0 | 27.88 Other | | 0.01286 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5370 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5370 Ave neighs/atom = 1.3425 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81761728187, Press = 37.2430169021553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.174 | 6.174 | 6.174 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 144.53622 144.53622 -6.6503489 -6.6503489 292.48068 292.48068 34860360 34860360 4.4247621 4.4247621 37000 144.57165 144.57165 -6.091308 -6.091308 291.46772 291.46772 41194694 41194694 3.7067296 3.7067296 Loop time of 1.16847 on 1 procs for 1000 steps with 4000 atoms Performance: 73.943 ns/day, 0.325 hours/ns, 855.821 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82031 | 0.82031 | 0.82031 | 0.0 | 70.20 Neigh | 0.084271 | 0.084271 | 0.084271 | 0.0 | 7.21 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 0.92 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.22087 | 0.22087 | 0.22087 | 0.0 | 18.90 Other | | 0.03228 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 982 ave 982 max 982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4478 Ave neighs/atom = 1.1195 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.858068436438, Press = 36.21151629311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.251 | 6.251 | 6.251 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 144.57165 144.57165 -6.091308 -6.091308 291.46772 291.46772 41194694 41194694 3.7067296 3.7067296 38000 141.83934 141.83934 -5.1085739 -5.1085739 284.2807 284.2807 48597146 48597146 3.1421705 3.1421705 Loop time of 1.16456 on 1 procs for 1000 steps with 4000 atoms Performance: 74.191 ns/day, 0.323 hours/ns, 858.693 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78498 | 0.78498 | 0.78498 | 0.0 | 67.41 Neigh | 0.045939 | 0.045939 | 0.045939 | 0.0 | 3.94 Comm | 0.010315 | 0.010315 | 0.010315 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29117 | 0.29117 | 0.29117 | 0.0 | 25.00 Other | | 0.03213 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 937 ave 937 max 937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3840 Ave neighs/atom = 0.96 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823903124343, Press = 35.2222826852557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.421 | 6.421 | 6.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 141.83934 141.83934 -5.1085739 -5.1085739 284.2807 284.2807 48597146 48597146 3.1421705 3.1421705 39000 147.47698 147.47698 -4.4455218 -4.4455218 293.90438 293.90438 57355377 57355377 2.7383293 2.7383293 Loop time of 1.1618 on 1 procs for 1000 steps with 4000 atoms Performance: 74.367 ns/day, 0.323 hours/ns, 860.733 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68474 | 0.68474 | 0.68474 | 0.0 | 58.94 Neigh | 0.090499 | 0.090499 | 0.090499 | 0.0 | 7.79 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 0.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34379 | 0.34379 | 0.34379 | 0.0 | 29.59 Other | | 0.0323 | | | 2.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3340 Ave neighs/atom = 0.835 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.815948997515, Press = 34.276705079547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.564 | 6.564 | 6.564 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 147.47698 147.47698 -4.4455218 -4.4455218 293.90438 293.90438 57355377 57355377 2.7383293 2.7383293 40000 148.25926 148.25926 -3.9520115 -3.9520115 294.46304 294.46304 67633427 67633427 2.3434504 2.3434504 Loop time of 1.16343 on 1 procs for 1000 steps with 4000 atoms Performance: 74.263 ns/day, 0.323 hours/ns, 859.530 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71266 | 0.71266 | 0.71266 | 0.0 | 61.26 Neigh | 0.11393 | 0.11393 | 0.11393 | 0.0 | 9.79 Comm | 0.030394 | 0.030394 | 0.030394 | 0.0 | 2.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29425 | 0.29425 | 0.29425 | 0.0 | 25.29 Other | | 0.01216 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2874 Ave neighs/atom = 0.7185 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.788143835951, Press = 33.3718009230645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.721 | 6.721 | 6.721 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 148.25926 148.25926 -3.9520115 -3.9520115 294.46304 294.46304 67633427 67633427 2.3434504 2.3434504 41000 148.76519 148.76519 -3.4854308 -3.4854308 294.53914 294.53914 79763268 79763268 1.9912987 1.9912987 Loop time of 1.0709 on 1 procs for 1000 steps with 4000 atoms Performance: 80.680 ns/day, 0.297 hours/ns, 933.791 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54077 | 0.54077 | 0.54077 | 0.0 | 50.50 Neigh | 0.11609 | 0.11609 | 0.11609 | 0.0 | 10.84 Comm | 0.0098636 | 0.0098636 | 0.0098636 | 0.0 | 0.92 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37223 | 0.37223 | 0.37223 | 0.0 | 34.76 Other | | 0.03192 | | | 2.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 793 ave 793 max 793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2446 Ave neighs/atom = 0.6115 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.779830855689, Press = 32.5068941996768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.951 | 6.951 | 6.951 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 148.76519 148.76519 -3.4854308 -3.4854308 294.53914 294.53914 79763268 79763268 1.9912987 1.9912987 42000 149.94782 149.94782 -2.814366 -2.814366 295.52881 295.52881 94092553 94092553 1.6971641 1.6971641 Loop time of 1.15786 on 1 procs for 1000 steps with 4000 atoms Performance: 74.621 ns/day, 0.322 hours/ns, 863.666 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63239 | 0.63239 | 0.63239 | 0.0 | 54.62 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 14.29 Comm | 0.010052 | 0.010052 | 0.010052 | 0.0 | 0.87 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33789 | 0.33789 | 0.33789 | 0.0 | 29.18 Other | | 0.01208 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2040 ave 2040 max 2040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2040 Ave neighs/atom = 0.51 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.806195705681, Press = 31.6802356169518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.209 | 7.209 | 7.209 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 149.94782 149.94782 -2.814366 -2.814366 295.52881 295.52881 94092553 94092553 1.6971641 1.6971641 43000 147.57239 147.57239 -2.2796736 -2.2796736 289.89899 289.89899 1.1086205e+08 1.1086205e+08 1.4229909 1.4229909 Loop time of 1.09368 on 1 procs for 1000 steps with 4000 atoms Performance: 79.000 ns/day, 0.304 hours/ns, 914.348 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53236 | 0.53236 | 0.53236 | 0.0 | 48.68 Neigh | 0.10832 | 0.10832 | 0.10832 | 0.0 | 9.90 Comm | 0.029437 | 0.029437 | 0.029437 | 0.0 | 2.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41194 | 0.41194 | 0.41194 | 0.0 | 37.67 Other | | 0.01159 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1752 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1752 Ave neighs/atom = 0.438 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.768651228919, Press = 30.8893538579121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.495 | 7.495 | 7.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 147.57239 147.57239 -2.2796736 -2.2796736 289.89899 289.89899 1.1086205e+08 1.1086205e+08 1.4229909 1.4229909 44000 144.76828 144.76828 -2.059029 -2.059029 284.04739 284.04739 1.3059277e+08 1.3059277e+08 1.1763474 1.1763474 Loop time of 1.03574 on 1 procs for 1000 steps with 4000 atoms Performance: 83.418 ns/day, 0.288 hours/ns, 965.489 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4305 | 0.4305 | 0.4305 | 0.0 | 41.56 Neigh | 0.19286 | 0.19286 | 0.19286 | 0.0 | 18.62 Comm | 0.029114 | 0.029114 | 0.029114 | 0.0 | 2.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37201 | 0.37201 | 0.37201 | 0.0 | 35.92 Other | | 0.01124 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 647 ave 647 max 647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1468 ave 1468 max 1468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468 Ave neighs/atom = 0.367 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.74253527589, Press = 30.1330922795266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.81 | 7.81 | 7.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 144.76828 144.76828 -2.059029 -2.059029 284.04739 284.04739 1.3059277e+08 1.3059277e+08 1.1763474 1.1763474 45000 149.64231 149.64231 -1.7498087 -1.7498087 292.87833 292.87833 1.53864e+08 1.53864e+08 1.0337344 1.0337344 Loop time of 1.14308 on 1 procs for 1000 steps with 4000 atoms Performance: 75.585 ns/day, 0.318 hours/ns, 874.830 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52436 | 0.52436 | 0.52436 | 0.0 | 45.87 Neigh | 0.19076 | 0.19076 | 0.19076 | 0.0 | 16.69 Comm | 0.049517 | 0.049517 | 0.049517 | 0.0 | 4.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34685 | 0.34685 | 0.34685 | 0.0 | 30.34 Other | | 0.03156 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246 Ave neighs/atom = 0.3115 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.73530325183, Press = 29.40982671555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.157 | 8.157 | 8.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 149.64231 149.64231 -1.7498087 -1.7498087 292.87833 292.87833 1.53864e+08 1.53864e+08 1.0337344 1.0337344 46000 149.90956 149.90956 -1.4488475 -1.4488475 292.81311 292.81311 1.8126948e+08 1.8126948e+08 0.87913263 0.87913263 Loop time of 1.05842 on 1 procs for 1000 steps with 4000 atoms Performance: 81.631 ns/day, 0.294 hours/ns, 944.803 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48747 | 0.48747 | 0.48747 | 0.0 | 46.06 Neigh | 0.12788 | 0.12788 | 0.12788 | 0.0 | 12.08 Comm | 0.0090296 | 0.0090296 | 0.0090296 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4029 | 0.4029 | 0.4029 | 0.0 | 38.07 Other | | 0.03111 | | | 2.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052 Ave neighs/atom = 0.263 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.761928241339, Press = 28.7176459425385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.636 | 8.636 | 8.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 149.90956 149.90956 -1.4488475 -1.4488475 292.81311 292.81311 1.8126948e+08 1.8126948e+08 0.87913263 0.87913263 47000 151.24041 151.24041 -1.3140657 -1.3140657 295.12697 295.12697 2.1334163e+08 2.1334163e+08 0.75595857 0.75595857 Loop time of 1.15485 on 1 procs for 1000 steps with 4000 atoms Performance: 74.815 ns/day, 0.321 hours/ns, 865.913 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47907 | 0.47907 | 0.47907 | 0.0 | 41.48 Neigh | 0.26364 | 0.26364 | 0.26364 | 0.0 | 22.83 Comm | 0.0087509 | 0.0087509 | 0.0087509 | 0.0 | 0.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39272 | 0.39272 | 0.39272 | 0.0 | 34.01 Other | | 0.01065 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 876 ave 876 max 876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876 Ave neighs/atom = 0.219 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.772815317154, Press = 28.0548307447121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.169 | 9.169 | 9.169 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 151.24041 151.24041 -1.3140657 -1.3140657 295.12697 295.12697 2.1334163e+08 2.1334163e+08 0.75595857 0.75595857 48000 152.54767 152.54767 -1.1064973 -1.1064973 297.25441 297.25441 2.5106261e+08 2.5106261e+08 0.64772634 0.64772634 Loop time of 0.724054 on 1 procs for 1000 steps with 4000 atoms Performance: 119.328 ns/day, 0.201 hours/ns, 1381.112 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32283 | 0.32283 | 0.32283 | 0.0 | 44.59 Neigh | 0.18252 | 0.18252 | 0.18252 | 0.0 | 25.21 Comm | 0.0086768 | 0.0086768 | 0.0086768 | 0.0 | 1.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.19465 | 0.19465 | 0.19465 | 0.0 | 26.88 Other | | 0.01534 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 762 ave 762 max 762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762 Ave neighs/atom = 0.1905 Neighbor list builds = 55 Dangerous builds = 0 if "${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 251062608.23041 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:04:45