# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430949747562409*${_u_distance} variable latticeconst_converted equal 5.430949747562409*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43094974756241 Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000791073 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160187.031330478 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160187.031330478*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160187.031330478 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.537 -36695.537 -37039.998 -37039.998 333.15 333.15 160187.03 160187.03 2296.8646 2296.8646 1000 -36322.419 -36322.419 -36691.021 -36691.021 356.49799 356.49799 160923.22 160923.22 953.42608 953.42608 Loop time of 68.3635 on 1 procs for 1000 steps with 8000 atoms Performance: 1.264 ns/day, 18.990 hours/ns, 14.628 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.499 | 67.499 | 67.499 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.69258 | 0.69258 | 0.69258 | 0.0 | 1.01 Other | | 0.05744 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36322.419 -36322.419 -36691.021 -36691.021 356.49799 356.49799 160923.22 160923.22 953.42608 953.42608 2000 -36358.486 -36358.486 -36688.263 -36688.263 318.94828 318.94828 160932.92 160932.92 653.79152 653.79152 Loop time of 73.4383 on 1 procs for 1000 steps with 8000 atoms Performance: 1.176 ns/day, 20.400 hours/ns, 13.617 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.5 | 72.5 | 72.5 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.68824 | 0.68824 | 0.68824 | 0.0 | 0.94 Other | | 0.1168 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272856 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36358.486 -36358.486 -36688.263 -36688.263 318.94828 318.94828 160932.92 160932.92 653.79152 653.79152 3000 -36341.434 -36341.434 -36690.85 -36690.85 337.94175 337.94175 160977.85 160977.85 452.40252 452.40252 Loop time of 77.0534 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.404 hours/ns, 12.978 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.234 | 76.234 | 76.234 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083825 | 0.083825 | 0.083825 | 0.0 | 0.11 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.67437 | 0.67437 | 0.67437 | 0.0 | 0.88 Other | | 0.0608 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272948 ave 272948 max 272948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272948 Ave neighs/atom = 34.1185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36341.434 -36341.434 -36690.85 -36690.85 337.94175 337.94175 160977.85 160977.85 452.40252 452.40252 4000 -36348.202 -36348.202 -36675.653 -36675.653 316.69802 316.69802 160975.69 160975.69 444.92191 444.92191 Loop time of 73.5291 on 1 procs for 1000 steps with 8000 atoms Performance: 1.175 ns/day, 20.425 hours/ns, 13.600 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.589 | 72.589 | 72.589 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.6489 | 0.6489 | 0.6489 | 0.0 | 0.88 Other | | 0.1576 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272866 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 34.1082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36348.202 -36348.202 -36675.653 -36675.653 316.69802 316.69802 160975.69 160975.69 444.92191 444.92191 5000 -36350.365 -36350.365 -36691.783 -36691.783 330.20682 330.20682 160947.66 160947.66 575.46175 575.46175 Loop time of 73.6401 on 1 procs for 1000 steps with 8000 atoms Performance: 1.173 ns/day, 20.456 hours/ns, 13.580 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.909 | 72.909 | 72.909 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.56897 | 0.56897 | 0.56897 | 0.0 | 0.77 Other | | 0.05771 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273064 ave 273064 max 273064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273064 Ave neighs/atom = 34.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.715175322681, Press = -245.691987431919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36350.365 -36350.365 -36691.783 -36691.783 330.20682 330.20682 160947.66 160947.66 575.46175 575.46175 6000 -36341.516 -36341.516 -36692.022 -36692.022 338.99662 338.99662 160903.85 160903.85 934.18507 934.18507 Loop time of 72.7263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.188 ns/day, 20.202 hours/ns, 13.750 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.864 | 71.864 | 71.864 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70097 | 0.70097 | 0.70097 | 0.0 | 0.96 Other | | 0.05745 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272890 ave 272890 max 272890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272890 Ave neighs/atom = 34.1112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.723820782434, Press = -33.6133184917636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36341.516 -36341.516 -36692.022 -36692.022 338.99662 338.99662 160903.85 160903.85 934.18507 934.18507 7000 -36353.403 -36353.403 -36678.575 -36678.575 314.49429 314.49429 160927.45 160927.45 770.25357 770.25357 Loop time of 72.4463 on 1 procs for 1000 steps with 8000 atoms Performance: 1.193 ns/day, 20.124 hours/ns, 13.803 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.748 | 71.748 | 71.748 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074234 | 0.074234 | 0.074234 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54743 | 0.54743 | 0.54743 | 0.0 | 0.76 Other | | 0.07683 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272824 ave 272824 max 272824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272824 Ave neighs/atom = 34.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906961717771, Press = -16.7191673011354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36353.403 -36353.403 -36678.575 -36678.575 314.49429 314.49429 160927.45 160927.45 770.25357 770.25357 8000 -36341.721 -36341.721 -36692.209 -36692.209 338.97881 338.97881 161012.92 161012.92 212.1046 212.1046 Loop time of 73.1157 on 1 procs for 1000 steps with 8000 atoms Performance: 1.182 ns/day, 20.310 hours/ns, 13.677 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.267 | 72.267 | 72.267 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07505 | 0.07505 | 0.07505 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.69595 | 0.69595 | 0.69595 | 0.0 | 0.95 Other | | 0.07726 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272926 ave 272926 max 272926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272926 Ave neighs/atom = 34.1157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.077011763655, Press = -7.93469323320617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36341.721 -36341.721 -36692.209 -36692.209 338.97881 338.97881 161012.92 161012.92 212.1046 212.1046 9000 -36350.072 -36350.072 -36695.441 -36695.441 334.02831 334.02831 161011.81 161011.81 152.82055 152.82055 Loop time of 70.868 on 1 procs for 1000 steps with 8000 atoms Performance: 1.219 ns/day, 19.686 hours/ns, 14.111 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.998 | 69.998 | 69.998 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59869 | 0.59869 | 0.59869 | 0.0 | 0.84 Other | | 0.1369 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272908 ave 272908 max 272908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272908 Ave neighs/atom = 34.1135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.020359987052, Press = -6.01782670109669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36350.072 -36350.072 -36695.441 -36695.441 334.02831 334.02831 161011.81 161011.81 152.82055 152.82055 10000 -36348.059 -36348.059 -36695.409 -36695.409 335.94421 335.94421 161019.19 161019.19 142.93323 142.93323 Loop time of 69.1682 on 1 procs for 1000 steps with 8000 atoms Performance: 1.249 ns/day, 19.213 hours/ns, 14.458 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.224 | 68.224 | 68.224 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084495 | 0.084495 | 0.084495 | 0.0 | 0.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.80215 | 0.80215 | 0.80215 | 0.0 | 1.16 Other | | 0.05733 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272876 ave 272876 max 272876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272876 Ave neighs/atom = 34.1095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133078400434, Press = -5.75333766807469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36348.059 -36348.059 -36695.409 -36695.409 335.94421 335.94421 161019.19 161019.19 142.93323 142.93323 11000 -36338.916 -36338.916 -36684.806 -36684.806 334.53117 334.53117 161039.59 161039.59 88.955476 88.955476 Loop time of 66.8308 on 1 procs for 1000 steps with 8000 atoms Performance: 1.293 ns/day, 18.564 hours/ns, 14.963 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.058 | 66.058 | 66.058 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10437 | 0.10437 | 0.10437 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61055 | 0.61055 | 0.61055 | 0.0 | 0.91 Other | | 0.05758 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272762 ave 272762 max 272762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272762 Ave neighs/atom = 34.0953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220901323677, Press = -6.43278796335484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36338.916 -36338.916 -36684.806 -36684.806 334.53117 334.53117 161039.59 161039.59 88.955476 88.955476 12000 -36348.215 -36348.215 -36687.41 -36687.41 328.05669 328.05669 161047.77 161047.77 -52.542117 -52.542117 Loop time of 64.3135 on 1 procs for 1000 steps with 8000 atoms Performance: 1.343 ns/day, 17.865 hours/ns, 15.549 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.544 | 63.544 | 63.544 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073864 | 0.073864 | 0.073864 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63825 | 0.63825 | 0.63825 | 0.0 | 0.99 Other | | 0.05691 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272834 ave 272834 max 272834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272834 Ave neighs/atom = 34.1043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.336488472027, Press = -6.86717928470054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36348.215 -36348.215 -36687.41 -36687.41 328.05669 328.05669 161047.77 161047.77 -52.542117 -52.542117 13000 -36346.005 -36346.005 -36695.095 -36695.095 337.62738 337.62738 161062.31 161062.31 -154.81293 -154.81293 Loop time of 71.1579 on 1 procs for 1000 steps with 8000 atoms Performance: 1.214 ns/day, 19.766 hours/ns, 14.053 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.295 | 70.295 | 70.295 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074133 | 0.074133 | 0.074133 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.71693 | 0.71693 | 0.71693 | 0.0 | 1.01 Other | | 0.07197 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272866 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 34.1082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.475230161688, Press = -4.00281972362403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36346.005 -36346.005 -36695.095 -36695.095 337.62738 337.62738 161062.31 161062.31 -154.81293 -154.81293 14000 -36339.422 -36339.422 -36681.92 -36681.92 331.25174 331.25174 161063.27 161063.27 -73.468566 -73.468566 Loop time of 78.9422 on 1 procs for 1000 steps with 8000 atoms Performance: 1.094 ns/day, 21.928 hours/ns, 12.668 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.049 | 78.049 | 78.049 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.66351 | 0.66351 | 0.66351 | 0.0 | 0.84 Other | | 0.1166 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.46640498047, Press = -2.40354566985965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36339.422 -36339.422 -36681.92 -36681.92 331.25174 331.25174 161063.27 161063.27 -73.468566 -73.468566 15000 -36349.02 -36349.02 -36691.533 -36691.533 331.26532 331.26532 161055.76 161055.76 -123.37911 -123.37911 Loop time of 79.0292 on 1 procs for 1000 steps with 8000 atoms Performance: 1.093 ns/day, 21.953 hours/ns, 12.654 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.202 | 78.202 | 78.202 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093537 | 0.093537 | 0.093537 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67697 | 0.67697 | 0.67697 | 0.0 | 0.86 Other | | 0.05645 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272916 ave 272916 max 272916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272916 Ave neighs/atom = 34.1145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.566456568365, Press = -2.10028651464294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36349.02 -36349.02 -36691.533 -36691.533 331.26532 331.26532 161055.76 161055.76 -123.37911 -123.37911 16000 -36346.122 -36346.122 -36698.21 -36698.21 340.52646 340.52646 161077.12 161077.12 -224.99237 -224.99237 Loop time of 78.8547 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.904 hours/ns, 12.682 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.959 | 77.959 | 77.959 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.71673 | 0.71673 | 0.71673 | 0.0 | 0.91 Other | | 0.07624 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.1015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.600926120045, Press = -2.40475433807674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36346.122 -36346.122 -36698.21 -36698.21 340.52646 340.52646 161077.12 161077.12 -224.99237 -224.99237 17000 -36351.973 -36351.973 -36699.098 -36699.098 335.72668 335.72668 161116.38 161116.38 -560.73383 -560.73383 Loop time of 75.9701 on 1 procs for 1000 steps with 8000 atoms Performance: 1.137 ns/day, 21.103 hours/ns, 13.163 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.076 | 75.076 | 75.076 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.68361 | 0.68361 | 0.68361 | 0.0 | 0.90 Other | | 0.07652 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272704 ave 272704 max 272704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272704 Ave neighs/atom = 34.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.55238509256, Press = -2.93991729861912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36351.973 -36351.973 -36699.098 -36699.098 335.72668 335.72668 161116.38 161116.38 -560.73383 -560.73383 18000 -36342.577 -36342.577 -36690.739 -36690.739 336.72941 336.72941 161151.27 161151.27 -681.11206 -681.11206 Loop time of 78.7735 on 1 procs for 1000 steps with 8000 atoms Performance: 1.097 ns/day, 21.882 hours/ns, 12.695 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.888 | 77.888 | 77.888 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052914 | 0.052914 | 0.052914 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.79618 | 0.79618 | 0.79618 | 0.0 | 1.01 Other | | 0.03649 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.489596389708, Press = -2.70875714757686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36342.577 -36342.577 -36690.739 -36690.739 336.72941 336.72941 161151.27 161151.27 -681.11206 -681.11206 19000 -36345.455 -36345.455 -36694.212 -36694.212 337.30426 337.30426 161141.04 161141.04 -655.0214 -655.0214 Loop time of 78.763 on 1 procs for 1000 steps with 8000 atoms Performance: 1.097 ns/day, 21.879 hours/ns, 12.696 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.675 | 77.675 | 77.675 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.89799 | 0.89799 | 0.89799 | 0.0 | 1.14 Other | | 0.05689 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272800 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 34.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.481953423154, Press = -2.16813330414708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36345.455 -36345.455 -36694.212 -36694.212 337.30426 337.30426 161141.04 161141.04 -655.0214 -655.0214 20000 -36347.84 -36347.84 -36693.012 -36693.012 333.83742 333.83742 161114.59 161114.59 -474.10387 -474.10387 Loop time of 78.4266 on 1 procs for 1000 steps with 8000 atoms Performance: 1.102 ns/day, 21.785 hours/ns, 12.751 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.444 | 77.444 | 77.444 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.79575 | 0.79575 | 0.79575 | 0.0 | 1.01 Other | | 0.07697 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272714 ave 272714 max 272714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272714 Ave neighs/atom = 34.0892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.582311765333, Press = -1.70746654973225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36347.84 -36347.84 -36693.012 -36693.012 333.83742 333.83742 161114.59 161114.59 -474.10387 -474.10387 21000 -36342.47 -36342.47 -36695.405 -36695.405 341.34507 341.34507 161079.01 161079.01 -228.08125 -228.08125 Loop time of 77.3232 on 1 procs for 1000 steps with 8000 atoms Performance: 1.117 ns/day, 21.479 hours/ns, 12.933 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.459 | 76.459 | 76.459 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.71502 | 0.71502 | 0.71502 | 0.0 | 0.92 Other | | 0.03626 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 34.0985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.581412377063, Press = -1.08983389120337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36342.47 -36342.47 -36695.405 -36695.405 341.34507 341.34507 161079.01 161079.01 -228.08125 -228.08125 22000 -36351.01 -36351.01 -36686.647 -36686.647 324.61568 324.61568 161058.18 161058.18 -134.43001 -134.43001 Loop time of 77.7023 on 1 procs for 1000 steps with 8000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.643 | 76.643 | 76.643 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.82821 | 0.82821 | 0.82821 | 0.0 | 1.07 Other | | 0.09678 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272774 ave 272774 max 272774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272774 Ave neighs/atom = 34.0968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.630053029996, Press = -1.00251905363391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36351.01 -36351.01 -36686.647 -36686.647 324.61568 324.61568 161058.18 161058.18 -134.43001 -134.43001 23000 -36346.922 -36346.922 -36686.468 -36686.468 328.39559 328.39559 161074.65 161074.65 -200.19028 -200.19028 Loop time of 77.5576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.544 hours/ns, 12.894 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.393 | 76.393 | 76.393 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24999 | 0.24999 | 0.24999 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.85699 | 0.85699 | 0.85699 | 0.0 | 1.10 Other | | 0.05712 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272776 ave 272776 max 272776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272776 Ave neighs/atom = 34.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.662124387038, Press = -0.91488074977815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36346.922 -36346.922 -36686.468 -36686.468 328.39559 328.39559 161074.65 161074.65 -200.19028 -200.19028 24000 -36346.529 -36346.529 -36692.366 -36692.366 334.48039 334.48039 161105.49 161105.49 -442.00888 -442.00888 Loop time of 75.9569 on 1 procs for 1000 steps with 8000 atoms Performance: 1.137 ns/day, 21.099 hours/ns, 13.165 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.25 | 75.25 | 75.25 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05343 | 0.05343 | 0.05343 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.57659 | 0.57659 | 0.57659 | 0.0 | 0.76 Other | | 0.07666 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.692980723017, Press = -0.930552795407269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36346.529 -36346.529 -36692.366 -36692.366 334.48039 334.48039 161105.49 161105.49 -442.00888 -442.00888 25000 -36346.766 -36346.766 -36691.111 -36691.111 333.03752 333.03752 161138.1 161138.1 -652.97271 -652.97271 Loop time of 74.5576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.710 hours/ns, 13.412 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.437 | 73.437 | 73.437 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.9412 | 0.9412 | 0.9412 | 0.0 | 1.26 Other | | 0.03653 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272884 ave 272884 max 272884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272884 Ave neighs/atom = 34.1105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.642510393756, Press = -0.722848105704277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36346.766 -36346.766 -36691.111 -36691.111 333.03752 333.03752 161138.1 161138.1 -652.97271 -652.97271 26000 -36345.852 -36345.852 -36692.002 -36692.002 334.78425 334.78425 161151.25 161151.25 -723.11535 -723.11535 Loop time of 72.2409 on 1 procs for 1000 steps with 8000 atoms Performance: 1.196 ns/day, 20.067 hours/ns, 13.843 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.152 | 71.152 | 71.152 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.85802 | 0.85802 | 0.85802 | 0.0 | 1.19 Other | | 0.07682 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272734 ave 272734 max 272734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272734 Ave neighs/atom = 34.0917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.643783275134, Press = -0.587948181210581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36345.852 -36345.852 -36692.002 -36692.002 334.78425 334.78425 161151.25 161151.25 -723.11535 -723.11535 27000 -36357.756 -36357.756 -36696.574 -36696.574 327.69132 327.69132 161150.56 161150.56 -802.45056 -802.45056 Loop time of 69.4485 on 1 procs for 1000 steps with 8000 atoms Performance: 1.244 ns/day, 19.291 hours/ns, 14.399 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.743 | 68.743 | 68.743 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.22 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.47432 | 0.47432 | 0.47432 | 0.0 | 0.68 Other | | 0.07669 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272796 ave 272796 max 272796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272796 Ave neighs/atom = 34.0995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.552408964322, Press = -0.358890370780418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36357.756 -36357.756 -36696.574 -36696.574 327.69132 327.69132 161150.56 161150.56 -802.45056 -802.45056 28000 -36345.724 -36345.724 -36691.362 -36691.362 334.28809 334.28809 161175.79 161175.79 -881.47199 -881.47199 Loop time of 67.7757 on 1 procs for 1000 steps with 8000 atoms Performance: 1.275 ns/day, 18.827 hours/ns, 14.755 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.067 | 67.067 | 67.067 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072435 | 0.072435 | 0.072435 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.52629 | 0.52629 | 0.52629 | 0.0 | 0.78 Other | | 0.1103 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272670 ave 272670 max 272670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272670 Ave neighs/atom = 34.0838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.516631016823, Press = -0.217442595538499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36345.724 -36345.724 -36691.362 -36691.362 334.28809 334.28809 161175.79 161175.79 -881.47199 -881.47199 29000 -36346.334 -36346.334 -36691.477 -36691.477 333.80898 333.80898 161156.87 161156.87 -743.03469 -743.03469 Loop time of 67.6055 on 1 procs for 1000 steps with 8000 atoms Performance: 1.278 ns/day, 18.779 hours/ns, 14.792 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.787 | 66.787 | 66.787 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14414 | 0.14414 | 0.14414 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62805 | 0.62805 | 0.62805 | 0.0 | 0.93 Other | | 0.0461 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272760 ave 272760 max 272760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272760 Ave neighs/atom = 34.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.491441883053, Press = -0.034146042862503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36346.334 -36346.334 -36691.477 -36691.477 333.80898 333.80898 161156.87 161156.87 -743.03469 -743.03469 30000 -36344.923 -36344.923 -36691.187 -36691.187 334.89326 334.89326 161105.61 161105.61 -423.2909 -423.2909 Loop time of 77.9297 on 1 procs for 1000 steps with 8000 atoms Performance: 1.109 ns/day, 21.647 hours/ns, 12.832 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.03 | 77.03 | 77.03 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.64932 | 0.64932 | 0.64932 | 0.0 | 0.83 Other | | 0.09634 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272648 ave 272648 max 272648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272648 Ave neighs/atom = 34.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444288026544, Press = -0.192574532713568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36344.923 -36344.923 -36691.187 -36691.187 334.89326 334.89326 161105.61 161105.61 -423.2909 -423.2909 31000 -36350.839 -36350.839 -36695.67 -36695.67 333.50737 333.50737 161067.53 161067.53 -200.84262 -200.84262 Loop time of 79.9413 on 1 procs for 1000 steps with 8000 atoms Performance: 1.081 ns/day, 22.206 hours/ns, 12.509 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.899 | 78.899 | 78.899 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072618 | 0.072618 | 0.072618 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.8528 | 0.8528 | 0.8528 | 0.0 | 1.07 Other | | 0.1165 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272850 ave 272850 max 272850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272850 Ave neighs/atom = 34.1063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376239842894, Press = -0.309487194848725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36350.839 -36350.839 -36695.67 -36695.67 333.50737 333.50737 161067.53 161067.53 -200.84262 -200.84262 32000 -36349.874 -36349.874 -36696.481 -36696.481 335.22595 335.22595 161050.87 161050.87 -100.46127 -100.46127 Loop time of 73.8073 on 1 procs for 1000 steps with 8000 atoms Performance: 1.171 ns/day, 20.502 hours/ns, 13.549 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.86 | 72.86 | 72.86 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73716 | 0.73716 | 0.73716 | 0.0 | 1.00 Other | | 0.07651 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272698 ave 272698 max 272698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272698 Ave neighs/atom = 34.0872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352003316778, Press = -0.368713764435964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36349.874 -36349.874 -36696.481 -36696.481 335.22595 335.22595 161050.87 161050.87 -100.46127 -100.46127 33000 -36343.678 -36343.678 -36686.419 -36686.419 331.48638 331.48638 161068.98 161068.98 -158.96241 -158.96241 Loop time of 74.5019 on 1 procs for 1000 steps with 8000 atoms Performance: 1.160 ns/day, 20.695 hours/ns, 13.422 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.617 | 73.617 | 73.617 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092776 | 0.092776 | 0.092776 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.63625 | 0.63625 | 0.63625 | 0.0 | 0.85 Other | | 0.1563 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272780 ave 272780 max 272780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272780 Ave neighs/atom = 34.0975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.349950784526, Press = -0.252313664679601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36343.678 -36343.678 -36686.419 -36686.419 331.48638 331.48638 161068.98 161068.98 -158.96241 -158.96241 34000 -36349.979 -36349.979 -36690.713 -36690.713 329.54605 329.54605 161064.84 161064.84 -167.46349 -167.46349 Loop time of 73.4866 on 1 procs for 1000 steps with 8000 atoms Performance: 1.176 ns/day, 20.413 hours/ns, 13.608 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.54 | 72.54 | 72.54 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092845 | 0.092845 | 0.092845 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.75775 | 0.75775 | 0.75775 | 0.0 | 1.03 Other | | 0.09597 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272846 ave 272846 max 272846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272846 Ave neighs/atom = 34.1058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.382601259518, Press = 0.330504009490583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36349.979 -36349.979 -36690.713 -36690.713 329.54605 329.54605 161064.84 161064.84 -167.46349 -167.46349 35000 -36342.022 -36342.022 -36690.188 -36690.188 336.73321 336.73321 161063.43 161063.43 -107.54044 -107.54044 Loop time of 69.1406 on 1 procs for 1000 steps with 8000 atoms Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.384 | 68.384 | 68.384 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.19 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.54747 | 0.54747 | 0.54747 | 0.0 | 0.79 Other | | 0.07646 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272790 ave 272790 max 272790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272790 Ave neighs/atom = 34.0988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.392552395366, Press = 0.44888423683983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36342.022 -36342.022 -36690.188 -36690.188 336.73321 336.73321 161063.43 161063.43 -107.54044 -107.54044 36000 -36349.074 -36349.074 -36692.459 -36692.459 332.10948 332.10948 161032.84 161032.84 34.689828 34.689828 Loop time of 68.169 on 1 procs for 1000 steps with 8000 atoms Performance: 1.267 ns/day, 18.936 hours/ns, 14.669 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.339 | 67.339 | 67.339 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13377 | 0.13377 | 0.13377 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.64002 | 0.64002 | 0.64002 | 0.0 | 0.94 Other | | 0.05658 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 34.1033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391196085422, Press = 0.11866463483546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36349.074 -36349.074 -36692.459 -36692.459 332.10948 332.10948 161032.84 161032.84 34.689828 34.689828 37000 -36338.024 -36338.024 -36682.525 -36682.525 333.18903 333.18903 161044.49 161044.49 72.83147 72.83147 Loop time of 67.9216 on 1 procs for 1000 steps with 8000 atoms Performance: 1.272 ns/day, 18.867 hours/ns, 14.723 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.116 | 67.116 | 67.116 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59612 | 0.59612 | 0.59612 | 0.0 | 0.88 Other | | 0.05685 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272798 ave 272798 max 272798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272798 Ave neighs/atom = 34.0998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423465047523, Press = -0.18735498902523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36338.024 -36338.024 -36682.525 -36682.525 333.18903 333.18903 161044.49 161044.49 72.83147 72.83147 38000 -36345.779 -36345.779 -36687.256 -36687.256 330.26382 330.26382 161031.5 161031.5 76.947866 76.947866 Loop time of 68.0401 on 1 procs for 1000 steps with 8000 atoms Performance: 1.270 ns/day, 18.900 hours/ns, 14.697 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.207 | 67.207 | 67.207 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.66406 | 0.66406 | 0.66406 | 0.0 | 0.98 Other | | 0.05622 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272858 ave 272858 max 272858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272858 Ave neighs/atom = 34.1073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.434959533608, Press = -0.264392873736561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36345.779 -36345.779 -36687.256 -36687.256 330.26382 330.26382 161031.5 161031.5 76.947866 76.947866 39000 -36352.949 -36352.949 -36693.494 -36693.494 329.36272 329.36272 161033.38 161033.38 -9.9324781 -9.9324781 Loop time of 80.6582 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.674 | 79.674 | 79.674 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.14 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.83594 | 0.83594 | 0.83594 | 0.0 | 1.04 Other | | 0.03603 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272894 ave 272894 max 272894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272894 Ave neighs/atom = 34.1118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.442925892375, Press = -0.395835728997223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36352.949 -36352.949 -36693.494 -36693.494 329.36272 329.36272 161033.38 161033.38 -9.9324781 -9.9324781 40000 -36347.296 -36347.296 -36691.067 -36691.067 332.48204 332.48204 161037.17 161037.17 26.573315 26.573315 Loop time of 80.6617 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.406 hours/ns, 12.397 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.796 | 79.796 | 79.796 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.15 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.60552 | 0.60552 | 0.60552 | 0.0 | 0.75 Other | | 0.1365 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425152123699, Press = -0.425373881703206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36347.296 -36347.296 -36691.067 -36691.067 332.48204 332.48204 161037.17 161037.17 26.573315 26.573315 41000 -36352.693 -36352.693 -36698.047 -36698.047 334.01349 334.01349 161028.97 161028.97 29.529562 29.529562 Loop time of 75.5049 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.974 hours/ns, 13.244 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.668 | 74.668 | 74.668 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14592 | 0.14592 | 0.14592 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57454 | 0.57454 | 0.57454 | 0.0 | 0.76 Other | | 0.1169 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390545404601, Press = -0.415618075106756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36352.693 -36352.693 -36698.047 -36698.047 334.01349 334.01349 161028.97 161028.97 29.529562 29.529562 42000 -36348.199 -36348.199 -36690.499 -36690.499 331.05993 331.05993 161020.73 161020.73 138.18595 138.18595 Loop time of 75.4491 on 1 procs for 1000 steps with 8000 atoms Performance: 1.145 ns/day, 20.958 hours/ns, 13.254 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.467 | 74.467 | 74.467 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.76987 | 0.76987 | 0.76987 | 0.0 | 1.02 Other | | 0.05809 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272770 ave 272770 max 272770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272770 Ave neighs/atom = 34.0962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396563821234, Press = -0.34317100076703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36348.199 -36348.199 -36690.499 -36690.499 331.05993 331.05993 161020.73 161020.73 138.18595 138.18595 43000 -36349.779 -36349.779 -36694.843 -36694.843 333.73325 333.73325 160997.54 160997.54 268.7182 268.7182 Loop time of 74.386 on 1 procs for 1000 steps with 8000 atoms Performance: 1.162 ns/day, 20.663 hours/ns, 13.443 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.547 | 73.547 | 73.547 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093406 | 0.093406 | 0.093406 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70805 | 0.70805 | 0.70805 | 0.0 | 0.95 Other | | 0.0373 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272854 ave 272854 max 272854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272854 Ave neighs/atom = 34.1067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.373588846435, Press = -0.217300922452228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36349.779 -36349.779 -36694.843 -36694.843 333.73325 333.73325 160997.54 160997.54 268.7182 268.7182 44000 -36350.857 -36350.857 -36696.749 -36696.749 334.53388 334.53388 160972.73 160972.73 421.32324 421.32324 Loop time of 72.3613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.194 ns/day, 20.100 hours/ns, 13.820 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.496 | 71.496 | 71.496 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073738 | 0.073738 | 0.073738 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69462 | 0.69462 | 0.69462 | 0.0 | 0.96 Other | | 0.09687 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272832 ave 272832 max 272832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272832 Ave neighs/atom = 34.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.372107493063, Press = -0.143974045315904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36350.857 -36350.857 -36696.749 -36696.749 334.53388 334.53388 160972.73 160972.73 421.32324 421.32324 45000 -36347.046 -36347.046 -36686.454 -36686.454 328.26301 328.26301 160926.27 160926.27 790.60657 790.60657 Loop time of 72.2917 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.081 hours/ns, 13.833 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.364 | 71.364 | 71.364 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1966 | 0.1966 | 0.1966 | 0.0 | 0.27 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.63415 | 0.63415 | 0.63415 | 0.0 | 0.88 Other | | 0.097 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 34.0985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 161041.779943377 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0