# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9211406409740452*${_u_distance} variable latticeconst_converted equal 3.9211406409740452*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92114064097405 Lattice spacing in x,y,z = 3.92114 3.92114 3.92114 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000470161 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Pd mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60288.8859383621 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*1*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60288.8859383621*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60288.8859383621 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20663.59 -20663.59 -20794.446 -20794.446 253.15 253.15 60288.886 60288.886 2318.3072 2318.3072 1000 -20527.636 -20527.636 -20665.253 -20665.253 266.22787 266.22787 60342.658 60342.658 -705.17066 -705.17066 Loop time of 44.8148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.449 hours/ns, 22.314 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.419 | 44.419 | 44.419 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054455 | 0.054455 | 0.054455 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25985 | 0.25985 | 0.25985 | 0.0 | 0.58 Other | | 0.08157 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20527.636 -20527.636 -20665.253 -20665.253 266.22787 266.22787 60342.658 60342.658 -705.17066 -705.17066 2000 -20534.073 -20534.073 -20663.962 -20663.962 251.27915 251.27915 60341.151 60341.151 -67.010165 -67.010165 Loop time of 54.1945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.054 hours/ns, 18.452 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.739 | 53.739 | 53.739 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 0.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.29951 | 0.29951 | 0.29951 | 0.0 | 0.55 Other | | 0.02149 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800132 ave 800132 max 800132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800132 Ave neighs/atom = 200.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20534.073 -20534.073 -20663.962 -20663.962 251.27915 251.27915 60341.151 60341.151 -67.010165 -67.010165 3000 -20534.695 -20534.695 -20667.017 -20667.017 255.98423 255.98423 60341.01 60341.01 -4.6991886 -4.6991886 Loop time of 69.474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.298 hours/ns, 14.394 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.723 | 68.723 | 68.723 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17441 | 0.17441 | 0.17441 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49516 | 0.49516 | 0.49516 | 0.0 | 0.71 Other | | 0.08113 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800124 ave 800124 max 800124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800124 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -20534.695 -20534.695 -20667.017 -20667.017 255.98423 255.98423 60341.01 60341.01 -4.6991886 -4.6991886 4000 -20530.871 -20530.871 -20671.409 -20671.409 271.88126 271.88126 60330.033 60330.033 553.69723 553.69723 Loop time of 69.0869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.191 hours/ns, 14.475 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.515 | 68.515 | 68.515 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19375 | 0.19375 | 0.19375 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35683 | 0.35683 | 0.35683 | 0.0 | 0.52 Other | | 0.0211 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800130 ave 800130 max 800130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800130 Ave neighs/atom = 200.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -20530.871 -20530.871 -20671.409 -20671.409 271.88126 271.88126 60330.033 60330.033 553.69723 553.69723 5000 -20535.44 -20535.44 -20662.249 -20662.249 245.32134 245.32134 60315.549 60315.549 1388.4809 1388.4809 Loop time of 68.1736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.937 hours/ns, 14.668 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.454 | 67.454 | 67.454 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26368 | 0.26368 | 0.26368 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41427 | 0.41427 | 0.41427 | 0.0 | 0.61 Other | | 0.04132 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800128 ave 800128 max 800128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800128 Ave neighs/atom = 200.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 249.806141269632, Press = 153.071610419918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -20535.44 -20535.44 -20662.249 -20662.249 245.32134 245.32134 60315.549 60315.549 1388.4809 1388.4809 6000 -20532.444 -20532.444 -20664.547 -20664.547 255.56188 255.56188 60377.901 60377.901 -2616.4658 -2616.4658 Loop time of 66.3122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.420 hours/ns, 15.080 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.848 | 65.848 | 65.848 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28901 | 0.28901 | 0.28901 | 0.0 | 0.44 Other | | 0.06109 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800118 ave 800118 max 800118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800118 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.438241865564, Press = -13.4917637813714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -20532.444 -20532.444 -20664.547 -20664.547 255.56188 255.56188 60377.901 60377.901 -2616.4658 -2616.4658 7000 -20533.528 -20533.528 -20664.355 -20664.355 253.09476 253.09476 60315.407 60315.407 1251.7631 1251.7631 Loop time of 64.0802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.800 hours/ns, 15.605 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.389 | 63.389 | 63.389 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44001 | 0.44001 | 0.44001 | 0.0 | 0.69 Other | | 0.101 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800076 ave 800076 max 800076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800076 Ave neighs/atom = 200.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.058778522204, Press = -18.7223833132679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -20533.528 -20533.528 -20664.355 -20664.355 253.09476 253.09476 60315.407 60315.407 1251.7631 1251.7631 8000 -20535.032 -20535.032 -20664.384 -20664.384 250.23896 250.23896 60350.956 60350.956 -630.90157 -630.90157 Loop time of 67.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.677 hours/ns, 14.873 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.672 | 66.672 | 66.672 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18402 | 0.18402 | 0.18402 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34089 | 0.34089 | 0.34089 | 0.0 | 0.51 Other | | 0.04116 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800126 ave 800126 max 800126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800126 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.135980612676, Press = 12.7052958300303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -20535.032 -20535.032 -20664.384 -20664.384 250.23896 250.23896 60350.956 60350.956 -630.90157 -630.90157 9000 -20531.003 -20531.003 -20662.39 -20662.39 254.17784 254.17784 60331.04 60331.04 347.74706 347.74706 Loop time of 65.7855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.274 hours/ns, 15.201 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.181 | 65.181 | 65.181 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35002 | 0.35002 | 0.35002 | 0.0 | 0.53 Other | | 0.101 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800124 ave 800124 max 800124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800124 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.267544414851, Press = -8.27314752590124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -20531.003 -20531.003 -20662.39 -20662.39 254.17784 254.17784 60331.04 60331.04 347.74706 347.74706 10000 -20533.682 -20533.682 -20661.762 -20661.762 247.77837 247.77837 60308.013 60308.013 1905.6403 1905.6403 Loop time of 63.9746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.771 hours/ns, 15.631 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.411 | 63.411 | 63.411 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39031 | 0.39031 | 0.39031 | 0.0 | 0.61 Other | | 0.02083 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800146 ave 800146 max 800146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800146 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.404378676917, Press = 2.91336107030091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -20533.682 -20533.682 -20661.762 -20661.762 247.77837 247.77837 60308.013 60308.013 1905.6403 1905.6403 11000 -20533.925 -20533.925 -20663.546 -20663.546 250.762 250.762 60345.639 60345.639 -676.36521 -676.36521 Loop time of 65.7919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.276 hours/ns, 15.199 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.136 | 65.136 | 65.136 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093285 | 0.093285 | 0.093285 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44077 | 0.44077 | 0.44077 | 0.0 | 0.67 Other | | 0.1214 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800138 ave 800138 max 800138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800138 Ave neighs/atom = 200.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.452843273883, Press = 2.68538518345765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -20533.925 -20533.925 -20663.546 -20663.546 250.762 250.762 60345.639 60345.639 -676.36521 -676.36521 12000 -20532.881 -20532.881 -20664.665 -20664.665 254.94504 254.94504 60346.858 60346.858 -810.48981 -810.48981 Loop time of 65.2426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.123 hours/ns, 15.327 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.72 | 64.72 | 64.72 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34878 | 0.34878 | 0.34878 | 0.0 | 0.53 Other | | 0.02088 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800136 ave 800136 max 800136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800136 Ave neighs/atom = 200.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.346556267581, Press = -6.4700421936268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -20532.881 -20532.881 -20664.665 -20664.665 254.94504 254.94504 60346.858 60346.858 -810.48981 -810.48981 13000 -20534.336 -20534.336 -20665.377 -20665.377 253.5088 253.5088 60263.943 60263.943 4617.0814 4617.0814 Loop time of 65.6173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.227 hours/ns, 15.240 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.032 | 65.032 | 65.032 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41112 | 0.41112 | 0.41112 | 0.0 | 0.63 Other | | 0.06112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800134 ave 800134 max 800134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800134 Ave neighs/atom = 200.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.21816551922, Press = 3.94303238888753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -20534.336 -20534.336 -20665.377 -20665.377 253.5088 253.5088 60263.943 60263.943 4617.0814 4617.0814 14000 -20528.899 -20528.899 -20661.14 -20661.14 255.82752 255.82752 60356.991 60356.991 -1362.7728 -1362.7728 Loop time of 62.562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.378 hours/ns, 15.984 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.917 | 61.917 | 61.917 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14371 | 0.14371 | 0.14371 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.42035 | 0.42035 | 0.42035 | 0.0 | 0.67 Other | | 0.08128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800162 ave 800162 max 800162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800162 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.345187878311, Press = 0.204431599945822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -20528.899 -20528.899 -20661.14 -20661.14 255.82752 255.82752 60356.991 60356.991 -1362.7728 -1362.7728 15000 -20535.486 -20535.486 -20667.769 -20667.769 255.9103 255.9103 60308.8 60308.8 1730.6092 1730.6092 Loop time of 61.3141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.032 hours/ns, 16.309 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.709 | 60.709 | 60.709 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36092 | 0.36092 | 0.36092 | 0.0 | 0.59 Other | | 0.1109 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800124 ave 800124 max 800124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800124 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.43294692025, Press = -0.0785013725435526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -20535.486 -20535.486 -20667.769 -20667.769 255.9103 255.9103 60308.8 60308.8 1730.6092 1730.6092 16000 -20529.845 -20529.845 -20665.825 -20665.825 263.06423 263.06423 60348.302 60348.302 -648.04042 -648.04042 Loop time of 64.7083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.975 hours/ns, 15.454 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.115 | 64.115 | 64.115 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43835 | 0.43835 | 0.43835 | 0.0 | 0.68 Other | | 0.04127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800130 ave 800130 max 800130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800130 Ave neighs/atom = 200.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.483784020762, Press = 2.43504529419647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -20529.845 -20529.845 -20665.825 -20665.825 263.06423 263.06423 60348.302 60348.302 -648.04042 -648.04042 17000 -20531.093 -20531.093 -20662.814 -20662.814 254.82289 254.82289 60337.727 60337.727 58.210311 58.210311 Loop time of 75.0211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.839 hours/ns, 13.330 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.367 | 74.367 | 74.367 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45873 | 0.45873 | 0.45873 | 0.0 | 0.61 Other | | 0.02106 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800094 ave 800094 max 800094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800094 Ave neighs/atom = 200.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.473920797398, Press = 0.347059878501882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -20531.093 -20531.093 -20662.814 -20662.814 254.82289 254.82289 60337.727 60337.727 58.210311 58.210311 18000 -20534.403 -20534.403 -20662.877 -20662.877 248.5411 248.5411 60333.943 60333.943 278.51916 278.51916 Loop time of 73.0168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.282 hours/ns, 13.695 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.502 | 72.502 | 72.502 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30077 | 0.30077 | 0.30077 | 0.0 | 0.41 Other | | 0.06097 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800116 ave 800116 max 800116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800116 Ave neighs/atom = 200.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.488966512172, Press = 1.02475288795684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -20534.403 -20534.403 -20662.877 -20662.877 248.5411 248.5411 60333.943 60333.943 278.51916 278.51916 19000 -20537.391 -20537.391 -20663.141 -20663.141 243.27145 243.27145 60368.368 60368.368 -2013.1885 -2013.1885 Loop time of 72.4595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.128 hours/ns, 13.801 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.884 | 71.884 | 71.884 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19247 | 0.19247 | 0.19247 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34155 | 0.34155 | 0.34155 | 0.0 | 0.47 Other | | 0.04102 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800114 ave 800114 max 800114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800114 Ave neighs/atom = 200.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.500103878675, Press = -1.02024586957008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -20537.391 -20537.391 -20663.141 -20663.141 243.27145 243.27145 60368.368 60368.368 -2013.1885 -2013.1885 20000 -20532.519 -20532.519 -20662.682 -20662.682 251.81016 251.81016 60301.152 60301.152 2511.9942 2511.9942 Loop time of 72.8563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.238 hours/ns, 13.726 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.2 | 72.2 | 72.2 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2135 | 0.2135 | 0.2135 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38202 | 0.38202 | 0.38202 | 0.0 | 0.52 Other | | 0.06121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800124 ave 800124 max 800124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800124 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.38906366074, Press = 0.254016961022109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -20532.519 -20532.519 -20662.682 -20662.682 251.81016 251.81016 60301.152 60301.152 2511.9942 2511.9942 21000 -20534.973 -20534.973 -20664.001 -20664.001 249.61417 249.61417 60366.147 60366.147 -2129.1506 -2129.1506 Loop time of 74.783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.773 hours/ns, 13.372 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.117 | 74.117 | 74.117 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.4819 | 0.4819 | 0.4819 | 0.0 | 0.64 Other | | 0.02128 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800126 ave 800126 max 800126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800126 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390584530401, Press = 1.52010156689343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -20534.973 -20534.973 -20664.001 -20664.001 249.61417 249.61417 60366.147 60366.147 -2129.1506 -2129.1506 22000 -20534.281 -20534.281 -20668.114 -20668.114 258.91024 258.91024 60322.754 60322.754 889.94753 889.94753 Loop time of 73.4692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.408 hours/ns, 13.611 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.793 | 72.793 | 72.793 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.21 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.48154 | 0.48154 | 0.48154 | 0.0 | 0.66 Other | | 0.04105 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800132 ave 800132 max 800132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800132 Ave neighs/atom = 200.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364397448111, Press = -2.31431495943111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -20534.281 -20534.281 -20668.114 -20668.114 258.91024 258.91024 60322.754 60322.754 889.94753 889.94753 23000 -20534.969 -20534.969 -20664.207 -20664.207 250.019 250.019 60323.256 60323.256 809.2231 809.2231 Loop time of 71.9604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.989 hours/ns, 13.897 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.368 | 71.368 | 71.368 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0906 | 0.0906 | 0.0906 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42102 | 0.42102 | 0.42102 | 0.0 | 0.59 Other | | 0.08117 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800106 ave 800106 max 800106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800106 Ave neighs/atom = 200.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.409679471462, Press = 1.15519588884364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -20534.969 -20534.969 -20664.207 -20664.207 250.019 250.019 60323.256 60323.256 809.2231 809.2231 24000 -20531.821 -20531.821 -20659.176 -20659.176 246.37695 246.37695 60360.383 60360.383 -1762.1931 -1762.1931 Loop time of 66.551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.486 hours/ns, 15.026 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.828 | 65.828 | 65.828 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49893 | 0.49893 | 0.49893 | 0.0 | 0.75 Other | | 0.08101 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800142 ave 800142 max 800142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800142 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.464998802136, Press = -0.57848863837912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -20531.821 -20531.821 -20659.176 -20659.176 246.37695 246.37695 60360.383 60360.383 -1762.1931 -1762.1931 25000 -20533.922 -20533.922 -20663.651 -20663.651 250.96786 250.96786 60297.485 60297.485 2422.3802 2422.3802 Loop time of 64.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.818 hours/ns, 15.590 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.49 | 63.49 | 63.49 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15325 | 0.15325 | 0.15325 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44106 | 0.44106 | 0.44106 | 0.0 | 0.69 Other | | 0.06109 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800122 ave 800122 max 800122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800122 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.533237215757, Press = -0.623788878952835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -20533.922 -20533.922 -20663.651 -20663.651 250.96786 250.96786 60297.485 60297.485 2422.3802 2422.3802 26000 -20530.791 -20530.791 -20663.735 -20663.735 257.18888 257.18888 60352.33 60352.33 -1089.5591 -1089.5591 Loop time of 57.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.506 ns/day, 15.940 hours/ns, 17.427 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.875 | 56.875 | 56.875 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094059 | 0.094059 | 0.094059 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39263 | 0.39263 | 0.39263 | 0.0 | 0.68 Other | | 0.02118 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800128 ave 800128 max 800128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800128 Ave neighs/atom = 200.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.54270508887, Press = 0.344256283354408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -20530.791 -20530.791 -20663.735 -20663.735 257.18888 257.18888 60352.33 60352.33 -1089.5591 -1089.5591 27000 -20537.099 -20537.099 -20666.076 -20666.076 249.51548 249.51548 60321.531 60321.531 836.80433 836.80433 Loop time of 54.6706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.186 hours/ns, 18.291 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.146 | 54.146 | 54.146 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36073 | 0.36073 | 0.36073 | 0.0 | 0.66 Other | | 0.02085 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800110 ave 800110 max 800110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800110 Ave neighs/atom = 200.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.478275081291, Press = -0.134602643666431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -20537.099 -20537.099 -20666.076 -20666.076 249.51548 249.51548 60321.531 60321.531 836.80433 836.80433 28000 -20532.541 -20532.541 -20664.133 -20664.133 254.57432 254.57432 60343.191 60343.191 -432.67948 -432.67948 Loop time of 51.0999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.194 hours/ns, 19.570 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.63 | 50.63 | 50.63 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31466 | 0.31466 | 0.31466 | 0.0 | 0.62 Other | | 0.04119 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800138 ave 800138 max 800138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800138 Ave neighs/atom = 200.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.435005913904, Press = 0.634630493352322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -20532.541 -20532.541 -20664.133 -20664.133 254.57432 254.57432 60343.191 60343.191 -432.67948 -432.67948 29000 -20534.988 -20534.988 -20663.055 -20663.055 247.75485 247.75485 60332.535 60332.535 82.663568 82.663568 Loop time of 48.4709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.464 hours/ns, 20.631 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.001 | 48.001 | 48.001 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084208 | 0.084208 | 0.084208 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36377 | 0.36377 | 0.36377 | 0.0 | 0.75 Other | | 0.02153 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800128 ave 800128 max 800128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800128 Ave neighs/atom = 200.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.454122150216, Press = 0.502150731367699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -20534.988 -20534.988 -20663.055 -20663.055 247.75485 247.75485 60332.535 60332.535 82.663568 82.663568 30000 -20531.012 -20531.012 -20663.138 -20663.138 255.60748 255.60748 60356.781 60356.781 -1174.8933 -1174.8933 Loop time of 49.1758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.660 hours/ns, 20.335 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.66 | 48.66 | 48.66 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32059 | 0.32059 | 0.32059 | 0.0 | 0.65 Other | | 0.04134 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800136 ave 800136 max 800136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800136 Ave neighs/atom = 200.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.481741394534, Press = -0.47750723323014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -20531.012 -20531.012 -20663.138 -20663.138 255.60748 255.60748 60356.781 60356.781 -1174.8933 -1174.8933 31000 -20533.71 -20533.71 -20665.106 -20665.106 254.19441 254.19441 60338.649 60338.649 30.972402 30.972402 Loop time of 51.8877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.413 hours/ns, 19.272 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.431 | 51.431 | 51.431 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093663 | 0.093663 | 0.093663 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34184 | 0.34184 | 0.34184 | 0.0 | 0.66 Other | | 0.02112 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800126 ave 800126 max 800126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800126 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.513556866437, Press = 0.33636932868007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -20533.71 -20533.71 -20665.106 -20665.106 254.19441 254.19441 60338.649 60338.649 30.972402 30.972402 32000 -20536.437 -20536.437 -20665.724 -20665.724 250.11381 250.11381 60338.458 60338.458 -317.49042 -317.49042 Loop time of 59.1209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.422 hours/ns, 16.915 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.644 | 58.644 | 58.644 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074687 | 0.074687 | 0.074687 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3311 | 0.3311 | 0.3311 | 0.0 | 0.56 Other | | 0.07126 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800110 ave 800110 max 800110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800110 Ave neighs/atom = 200.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.521306214867, Press = -0.428343407305441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -20536.437 -20536.437 -20665.724 -20665.724 250.11381 250.11381 60338.458 60338.458 -317.49042 -317.49042 33000 -20532.263 -20532.263 -20662.789 -20662.789 252.5109 252.5109 60325.774 60325.774 675.2197 675.2197 Loop time of 57.4119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.948 hours/ns, 17.418 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.964 | 56.964 | 56.964 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073719 | 0.073719 | 0.073719 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33296 | 0.33296 | 0.33296 | 0.0 | 0.58 Other | | 0.04107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800118 ave 800118 max 800118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800118 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.494700570409, Press = 0.241002439024359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -20532.263 -20532.263 -20662.789 -20662.789 252.5109 252.5109 60325.774 60325.774 675.2197 675.2197 34000 -20532.97 -20532.97 -20665.236 -20665.236 255.87674 255.87674 60383.949 60383.949 -3056.3113 -3056.3113 Loop time of 58.6495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.292 hours/ns, 17.050 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.154 | 58.154 | 58.154 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17025 | 0.17025 | 0.17025 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26425 | 0.26425 | 0.26425 | 0.0 | 0.45 Other | | 0.0614 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800126 ave 800126 max 800126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800126 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.427368343323, Press = 0.0084787687241892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -20532.97 -20532.97 -20665.236 -20665.236 255.87674 255.87674 60383.949 60383.949 -3056.3113 -3056.3113 35000 -20535.706 -20535.706 -20664.357 -20664.357 248.88484 248.88484 60309.266 60309.266 1632.9805 1632.9805 Loop time of 64.9618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.045 hours/ns, 15.394 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.513 | 64.513 | 64.513 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074208 | 0.074208 | 0.074208 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31375 | 0.31375 | 0.31375 | 0.0 | 0.48 Other | | 0.06135 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800106 ave 800106 max 800106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800106 Ave neighs/atom = 200.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389161998506, Press = -1.14930327280316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -20535.706 -20535.706 -20664.357 -20664.357 248.88484 248.88484 60309.266 60309.266 1632.9805 1632.9805 36000 -20530.047 -20530.047 -20665.488 -20665.488 262.0193 262.0193 60351.049 60351.049 -839.85831 -839.85831 Loop time of 68.9208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.145 hours/ns, 14.509 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.33 | 68.33 | 68.33 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.356 | 0.356 | 0.356 | 0.0 | 0.52 Other | | 0.06127 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800132 ave 800132 max 800132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800132 Ave neighs/atom = 200.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.400756420803, Press = 0.277208975063748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -20530.047 -20530.047 -20665.488 -20665.488 262.0193 262.0193 60351.049 60351.049 -839.85831 -839.85831 37000 -20532.785 -20532.785 -20663.951 -20663.951 253.74894 253.74894 60334.509 60334.509 -4.4253845 -4.4253845 Loop time of 67.4809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.745 hours/ns, 14.819 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.9 | 66.9 | 66.9 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14453 | 0.14453 | 0.14453 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37486 | 0.37486 | 0.37486 | 0.0 | 0.56 Other | | 0.06162 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800086 ave 800086 max 800086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800086 Ave neighs/atom = 200.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461489841521, Press = -0.341805523538285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -20532.785 -20532.785 -20663.951 -20663.951 253.74894 253.74894 60334.509 60334.509 -4.4253845 -4.4253845 38000 -20532.337 -20532.337 -20665.079 -20665.079 256.79893 256.79893 60327.676 60327.676 467.98137 467.98137 Loop time of 67.886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.857 hours/ns, 14.731 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.267 | 67.267 | 67.267 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094214 | 0.094214 | 0.094214 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48371 | 0.48371 | 0.48371 | 0.0 | 0.71 Other | | 0.04107 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800110 ave 800110 max 800110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800110 Ave neighs/atom = 200.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461693372071, Press = 0.0681993736000015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -20532.337 -20532.337 -20665.079 -20665.079 256.79893 256.79893 60327.676 60327.676 467.98137 467.98137 39000 -20534.609 -20534.609 -20665.542 -20665.542 253.29859 253.29859 60371.508 60371.508 -2509.0922 -2509.0922 Loop time of 64.7942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 17.998 hours/ns, 15.433 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.186 | 64.186 | 64.186 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11381 | 0.11381 | 0.11381 | 0.0 | 0.18 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.45288 | 0.45288 | 0.45288 | 0.0 | 0.70 Other | | 0.04137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800122 ave 800122 max 800122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800122 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.502672249345, Press = -0.0321172473799795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -20534.609 -20534.609 -20665.542 -20665.542 253.29859 253.29859 60371.508 60371.508 -2509.0922 -2509.0922 40000 -20528.301 -20528.301 -20661.537 -20661.537 257.75454 257.75454 60317.23 60317.23 1293.2611 1293.2611 Loop time of 61.064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.962 hours/ns, 16.376 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.587 | 60.587 | 60.587 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32243 | 0.32243 | 0.32243 | 0.0 | 0.53 Other | | 0.02095 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800116 ave 800116 max 800116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800116 Ave neighs/atom = 200.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.51889993703, Press = -0.928094609972825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -20528.301 -20528.301 -20661.537 -20661.537 257.75454 257.75454 60317.23 60317.23 1293.2611 1293.2611 41000 -20533.458 -20533.458 -20663.107 -20663.107 250.81621 250.81621 60323.45 60323.45 862.90744 862.90744 Loop time of 58.5784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.272 hours/ns, 17.071 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.959 | 57.959 | 57.959 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089884 | 0.089884 | 0.089884 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.448 | 0.448 | 0.448 | 0.0 | 0.76 Other | | 0.08139 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.521816764088, Press = 1.27363707751291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -20533.458 -20533.458 -20663.107 -20663.107 250.81621 250.81621 60323.45 60323.45 862.90744 862.90744 42000 -20534.745 -20534.745 -20666.128 -20666.128 254.16829 254.16829 60366.269 60366.269 -1991.0078 -1991.0078 Loop time of 58.767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.324 hours/ns, 17.016 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.187 | 58.187 | 58.187 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17469 | 0.17469 | 0.17469 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38329 | 0.38329 | 0.38329 | 0.0 | 0.65 Other | | 0.02162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800118 ave 800118 max 800118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800118 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.540011090293, Press = -0.342472009140166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -20534.745 -20534.745 -20666.128 -20666.128 254.16829 254.16829 60366.269 60366.269 -1991.0078 -1991.0078 43000 -20531.483 -20531.483 -20663.362 -20663.362 255.13018 255.13018 60315.447 60315.447 1426.8002 1426.8002 Loop time of 57.0935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.513 ns/day, 15.859 hours/ns, 17.515 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.488 | 56.488 | 56.488 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17114 | 0.17114 | 0.17114 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39289 | 0.39289 | 0.39289 | 0.0 | 0.69 Other | | 0.04131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800126 ave 800126 max 800126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800126 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.548419545387, Press = -0.103485007983022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -20531.483 -20531.483 -20663.362 -20663.362 255.13018 255.13018 60315.447 60315.447 1426.8002 1426.8002 44000 -20536.154 -20536.154 -20664.162 -20664.162 247.63884 247.63884 60355.046 60355.046 -1109.3862 -1109.3862 Loop time of 53.2224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.784 hours/ns, 18.789 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.714 | 52.714 | 52.714 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12445 | 0.12445 | 0.12445 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30266 | 0.30266 | 0.30266 | 0.0 | 0.57 Other | | 0.08123 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.544063850747, Press = 0.441251216193517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -20536.154 -20536.154 -20664.162 -20664.162 247.63884 247.63884 60355.046 60355.046 -1109.3862 -1109.3862 45000 -20532.362 -20532.362 -20662.941 -20662.941 252.61406 252.61406 60332.986 60332.986 259.19461 259.19461 Loop time of 47.8576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.294 hours/ns, 20.895 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.38 | 47.38 | 47.38 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.134 | 0.134 | 0.134 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30178 | 0.30178 | 0.30178 | 0.0 | 0.63 Other | | 0.04153 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800076 ave 800076 max 800076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800076 Ave neighs/atom = 200.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.543787495991, Press = -0.629247342266475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -20532.362 -20532.362 -20662.941 -20662.941 252.61406 252.61406 60332.986 60332.986 259.19461 259.19461 46000 -20534.939 -20534.939 -20663.717 -20663.717 249.13014 249.13014 60287.019 60287.019 3187.6661 3187.6661 Loop time of 45.5902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.664 hours/ns, 21.935 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.122 | 45.122 | 45.122 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33212 | 0.33212 | 0.33212 | 0.0 | 0.73 Other | | 0.02158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.535760459358, Press = 1.08255201269028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -20534.939 -20534.939 -20663.717 -20663.717 249.13014 249.13014 60287.019 60287.019 3187.6661 3187.6661 47000 -20529.483 -20529.483 -20662.516 -20662.516 257.36178 257.36178 60395.941 60395.941 -3623.1914 -3623.1914 Loop time of 45.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.597 hours/ns, 22.051 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.977 | 44.977 | 44.977 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094218 | 0.094218 | 0.094218 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25742 | 0.25742 | 0.25742 | 0.0 | 0.57 Other | | 0.02146 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800124 ave 800124 max 800124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800124 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.560574014918, Press = -0.322667750034581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -20529.483 -20529.483 -20662.516 -20662.516 257.36178 257.36178 60395.941 60395.941 -3623.1914 -3623.1914 48000 -20533.871 -20533.871 -20663.153 -20663.153 250.10439 250.10439 60315.441 60315.441 1457.27 1457.27 Loop time of 47.8411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.289 hours/ns, 20.903 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.482 | 47.482 | 47.482 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094239 | 0.094239 | 0.094239 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24383 | 0.24383 | 0.24383 | 0.0 | 0.51 Other | | 0.02131 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800122 ave 800122 max 800122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800122 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.586235243601, Press = -0.235531405707232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -20533.871 -20533.871 -20663.153 -20663.153 250.10439 250.10439 60315.441 60315.441 1457.27 1457.27 49000 -20529.752 -20529.752 -20662.334 -20662.334 256.48981 256.48981 60336.045 60336.045 58.789907 58.789907 Loop time of 48.8285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.563 hours/ns, 20.480 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.404 | 48.404 | 48.404 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26648 | 0.26648 | 0.26648 | 0.0 | 0.55 Other | | 0.0417 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800102 ave 800102 max 800102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800102 Ave neighs/atom = 200.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.588081849123, Press = 0.424805026060892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -20529.752 -20529.752 -20662.334 -20662.334 256.48981 256.48981 60336.045 60336.045 58.789907 58.789907 50000 -20534.508 -20534.508 -20664.218 -20664.218 250.93354 250.93354 60345.354 60345.354 -747.43631 -747.43631 Loop time of 43.656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.127 hours/ns, 22.906 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.259 | 43.259 | 43.259 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074687 | 0.074687 | 0.074687 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29679 | 0.29679 | 0.29679 | 0.0 | 0.68 Other | | 0.0255 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800168 ave 800168 max 800168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800168 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.583220058184, Press = -0.117363273076618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -20534.508 -20534.508 -20664.218 -20664.218 250.93354 250.93354 60345.354 60345.354 -747.43631 -747.43631 51000 -20537.966 -20537.966 -20667.178 -20667.178 249.96919 249.96919 60295.425 60295.425 2666.8434 2666.8434 Loop time of 55.1741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.326 hours/ns, 18.124 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.546 | 54.546 | 54.546 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18188 | 0.18188 | 0.18188 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38526 | 0.38526 | 0.38526 | 0.0 | 0.70 Other | | 0.06135 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800108 ave 800108 max 800108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800108 Ave neighs/atom = 200.027 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.553720362984, Press = 0.115785826006081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -20537.966 -20537.966 -20667.178 -20667.178 249.96919 249.96919 60295.425 60295.425 2666.8434 2666.8434 52000 -20530.82 -20530.82 -20665.166 -20665.166 259.9023 259.9023 60371.285 60371.285 -2046.9266 -2046.9266 Loop time of 56.6472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.735 hours/ns, 17.653 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.044 | 56.044 | 56.044 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46674 | 0.46674 | 0.46674 | 0.0 | 0.82 Other | | 0.02152 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800140 ave 800140 max 800140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800140 Ave neighs/atom = 200.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.521369082604, Press = 0.439523004282732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -20530.82 -20530.82 -20665.166 -20665.166 259.9023 259.9023 60371.285 60371.285 -2046.9266 -2046.9266 53000 -20536.774 -20536.774 -20666.79 -20666.79 251.5255 251.5255 60329.923 60329.923 457.23347 457.23347 Loop time of 54.2492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.069 hours/ns, 18.433 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.706 | 53.706 | 53.706 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11453 | 0.11453 | 0.11453 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36708 | 0.36708 | 0.36708 | 0.0 | 0.68 Other | | 0.06169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800078 ave 800078 max 800078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800078 Ave neighs/atom = 200.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.506285594266, Press = -0.742491470228417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -20536.774 -20536.774 -20666.79 -20666.79 251.5255 251.5255 60329.923 60329.923 457.23347 457.23347 54000 -20532.263 -20532.263 -20661.029 -20661.029 249.10635 249.10635 60325.403 60325.403 755.95469 755.95469 Loop time of 55.3746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.382 hours/ns, 18.059 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.936 | 54.936 | 54.936 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10324 | 0.10324 | 0.10324 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31391 | 0.31391 | 0.31391 | 0.0 | 0.57 Other | | 0.0215 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800098 ave 800098 max 800098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800098 Ave neighs/atom = 200.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.466421309948, Press = 0.481526670431931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -20532.263 -20532.263 -20661.029 -20661.029 249.10635 249.10635 60325.403 60325.403 755.95469 755.95469 55000 -20535.624 -20535.624 -20664.371 -20664.371 249.06938 249.06938 60356.846 60356.846 -1180.6569 -1180.6569 Loop time of 57.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.028 hours/ns, 17.331 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.035 | 57.035 | 57.035 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13559 | 0.13559 | 0.13559 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48722 | 0.48722 | 0.48722 | 0.0 | 0.84 Other | | 0.04148 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800146 ave 800146 max 800146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800146 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448891037723, Press = 0.0353201863019754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -20535.624 -20535.624 -20664.371 -20664.371 249.06938 249.06938 60356.846 60356.846 -1180.6569 -1180.6569 56000 -20528.296 -20528.296 -20659.72 -20659.72 254.24742 254.24742 60330.935 60330.935 527.18557 527.18557 Loop time of 55.4305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.397 hours/ns, 18.041 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.92 | 54.92 | 54.92 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054247 | 0.054247 | 0.054247 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41511 | 0.41511 | 0.41511 | 0.0 | 0.75 Other | | 0.04144 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800100 ave 800100 max 800100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800100 Ave neighs/atom = 200.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.468390133629, Press = -0.155303740120497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -20528.296 -20528.296 -20659.72 -20659.72 254.24742 254.24742 60330.935 60330.935 527.18557 527.18557 57000 -20533.405 -20533.405 -20664.472 -20664.472 253.55668 253.55668 60335.262 60335.262 180.98654 180.98654 Loop time of 57.8469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.494 ns/day, 16.069 hours/ns, 17.287 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.418 | 57.418 | 57.418 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11403 | 0.11403 | 0.11403 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23358 | 0.23358 | 0.23358 | 0.0 | 0.40 Other | | 0.08127 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800174 ave 800174 max 800174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800174 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.481529087106, Press = -0.0254963792501203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -20533.405 -20533.405 -20664.472 -20664.472 253.55668 253.55668 60335.262 60335.262 180.98654 180.98654 58000 -20537.581 -20537.581 -20666.98 -20666.98 250.33205 250.33205 60336.722 60336.722 61.490162 61.490162 Loop time of 63.564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.657 hours/ns, 15.732 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.914 | 62.914 | 62.914 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17312 | 0.17312 | 0.17312 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.435 | 0.435 | 0.435 | 0.0 | 0.68 Other | | 0.04181 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800160 ave 800160 max 800160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800160 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.484747864022, Press = -0.0254692490988944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -20537.581 -20537.581 -20666.98 -20666.98 250.33205 250.33205 60336.722 60336.722 61.490162 61.490162 59000 -20532.424 -20532.424 -20664.141 -20664.141 254.81648 254.81648 60318.949 60318.949 1270.7608 1270.7608 Loop time of 58.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.317 hours/ns, 17.023 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.087 | 58.087 | 58.087 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22316 | 0.22316 | 0.22316 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41175 | 0.41175 | 0.41175 | 0.0 | 0.70 Other | | 0.02078 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800072 ave 800072 max 800072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800072 Ave neighs/atom = 200.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.466901206413, Press = 0.324853794378097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -20532.424 -20532.424 -20664.141 -20664.141 254.81648 254.81648 60318.949 60318.949 1270.7608 1270.7608 60000 -20532.074 -20532.074 -20664.266 -20664.266 255.73309 255.73309 60386.016 60386.016 -3258.1614 -3258.1614 Loop time of 56.7382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.761 hours/ns, 17.625 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.255 | 56.255 | 56.255 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28427 | 0.28427 | 0.28427 | 0.0 | 0.50 Other | | 0.08133 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800152 ave 800152 max 800152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800152 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.460592360498, Press = -0.457375068492163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -20532.074 -20532.074 -20664.266 -20664.266 255.73309 255.73309 60386.016 60386.016 -3258.1614 -3258.1614 61000 -20531.998 -20531.998 -20664.988 -20664.988 257.27804 257.27804 60295.417 60295.417 2984.6857 2984.6857 Loop time of 58.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.134 hours/ns, 17.217 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.626 | 57.626 | 57.626 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26183 | 0.26183 | 0.26183 | 0.0 | 0.45 Other | | 0.08131 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800080 ave 800080 max 800080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800080 Ave neighs/atom = 200.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.490924238112, Press = -0.251848569387892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -20531.998 -20531.998 -20664.988 -20664.988 257.27804 257.27804 60295.417 60295.417 2984.6857 2984.6857 62000 -20531.816 -20531.816 -20663.661 -20663.661 255.06341 255.06341 60352.978 60352.978 -865.27335 -865.27335 Loop time of 64.2697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.853 hours/ns, 15.559 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.687 | 63.687 | 63.687 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43737 | 0.43737 | 0.43737 | 0.0 | 0.68 Other | | 0.04143 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800092 ave 800092 max 800092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800092 Ave neighs/atom = 200.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.477838257316, Press = 0.419467528417278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -20531.816 -20531.816 -20663.661 -20663.661 255.06341 255.06341 60352.978 60352.978 -865.27335 -865.27335 63000 -20536.017 -20536.017 -20665.562 -20665.562 250.61273 250.61273 60338.273 60338.273 -14.406333 -14.406333 Loop time of 64.7342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.982 hours/ns, 15.448 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.116 | 64.116 | 64.116 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3833 | 0.3833 | 0.3833 | 0.0 | 0.59 Other | | 0.08115 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800098 ave 800098 max 800098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800098 Ave neighs/atom = 200.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.45078652587, Press = -0.51801371807201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -20536.017 -20536.017 -20665.562 -20665.562 250.61273 250.61273 60338.273 60338.273 -14.406333 -14.406333 64000 -20528.448 -20528.448 -20663.986 -20663.986 262.20767 262.20767 60320.202 60320.202 1349.1764 1349.1764 Loop time of 64.0368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.788 hours/ns, 15.616 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.482 | 63.482 | 63.482 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34025 | 0.34025 | 0.34025 | 0.0 | 0.53 Other | | 0.06097 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800096 ave 800096 max 800096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800096 Ave neighs/atom = 200.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.446621693146, Press = 0.582203611303962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -20528.448 -20528.448 -20663.986 -20663.986 262.20767 262.20767 60320.202 60320.202 1349.1764 1349.1764 65000 -20534.624 -20534.624 -20665.93 -20665.93 254.01916 254.01916 60353.021 60353.021 -1188.6716 -1188.6716 Loop time of 59.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.613 hours/ns, 16.720 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.337 | 59.337 | 59.337 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32123 | 0.32123 | 0.32123 | 0.0 | 0.54 Other | | 0.03638 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800134 ave 800134 max 800134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800134 Ave neighs/atom = 200.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461357339662, Press = -0.134584203067945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -20534.624 -20534.624 -20665.93 -20665.93 254.01916 254.01916 60353.021 60353.021 -1188.6716 -1188.6716 66000 -20532.629 -20532.629 -20664.58 -20664.58 255.26778 255.26778 60331.71 60331.71 353.94524 353.94524 Loop time of 61.6365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.121 hours/ns, 16.224 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.121 | 61.121 | 61.121 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083552 | 0.083552 | 0.083552 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36021 | 0.36021 | 0.36021 | 0.0 | 0.58 Other | | 0.07118 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800110 ave 800110 max 800110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800110 Ave neighs/atom = 200.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448491715183, Press = 0.00779267758627589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -20532.629 -20532.629 -20664.58 -20664.58 255.26778 255.26778 60331.71 60331.71 353.94524 353.94524 67000 -20535.33 -20535.33 -20667.359 -20667.359 255.419 255.419 60335.715 60335.715 85.97335 85.97335 Loop time of 61.0863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.968 hours/ns, 16.370 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.541 | 60.541 | 60.541 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093057 | 0.093057 | 0.093057 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37074 | 0.37074 | 0.37074 | 0.0 | 0.61 Other | | 0.08106 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800132 ave 800132 max 800132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800132 Ave neighs/atom = 200.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.457395935054, Press = 0.0428361928754849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -20535.33 -20535.33 -20667.359 -20667.359 255.419 255.419 60335.715 60335.715 85.97335 85.97335 68000 -20529.951 -20529.951 -20662.727 -20662.727 256.86282 256.86282 60328.395 60328.395 647.19194 647.19194 Loop time of 54.5352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.337 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.981 | 53.981 | 53.981 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35977 | 0.35977 | 0.35977 | 0.0 | 0.66 Other | | 0.08091 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800120 ave 800120 max 800120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800120 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.466699300923, Press = -0.105582475260736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -20529.951 -20529.951 -20662.727 -20662.727 256.86282 256.86282 60328.395 60328.395 647.19194 647.19194 69000 -20532.309 -20532.309 -20662.078 -20662.078 251.04617 251.04617 60333.503 60333.503 268.47375 268.47375 Loop time of 52.3656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.546 hours/ns, 19.097 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.992 | 51.992 | 51.992 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092918 | 0.092918 | 0.092918 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25918 | 0.25918 | 0.25918 | 0.0 | 0.49 Other | | 0.02106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800074 ave 800074 max 800074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800074 Ave neighs/atom = 200.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450426462791, Press = 0.308010947273863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -20532.309 -20532.309 -20662.078 -20662.078 251.04617 251.04617 60333.503 60333.503 268.47375 268.47375 70000 -20533.98 -20533.98 -20664.816 -20664.816 253.11046 253.11046 60368.013 60368.013 -1964.5595 -1964.5595 Loop time of 56.6451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.735 hours/ns, 17.654 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.171 | 56.171 | 56.171 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093262 | 0.093262 | 0.093262 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33996 | 0.33996 | 0.33996 | 0.0 | 0.60 Other | | 0.04098 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800094 ave 800094 max 800094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800094 Ave neighs/atom = 200.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.434355074847, Press = -0.191542600609871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -20533.98 -20533.98 -20664.816 -20664.816 253.11046 253.11046 60368.013 60368.013 -1964.5595 -1964.5595 71000 -20532.72 -20532.72 -20664.363 -20664.363 254.67301 254.67301 60293.471 60293.471 2985.8772 2985.8772 Loop time of 58.569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.269 hours/ns, 17.074 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.948 | 57.948 | 57.948 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13331 | 0.13331 | 0.13331 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42794 | 0.42794 | 0.42794 | 0.0 | 0.73 Other | | 0.0595 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800122 ave 800122 max 800122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800122 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.427153963281, Press = -0.121302526896376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -20532.72 -20532.72 -20664.363 -20664.363 254.67301 254.67301 60293.471 60293.471 2985.8772 2985.8772 72000 -20536.049 -20536.049 -20666.026 -20666.026 251.44779 251.44779 60363.603 60363.603 -1785.5914 -1785.5914 Loop time of 59.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.538 hours/ns, 16.796 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.126 | 59.126 | 59.126 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27984 | 0.27984 | 0.27984 | 0.0 | 0.47 Other | | 0.0206 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800060 ave 800060 max 800060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800060 Ave neighs/atom = 200.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.424903105359, Press = 0.33342912911351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -20536.049 -20536.049 -20666.026 -20666.026 251.44779 251.44779 60363.603 60363.603 -1785.5914 -1785.5914 73000 -20532.85 -20532.85 -20664.533 -20664.533 254.75012 254.75012 60335.048 60335.048 79.349219 79.349219 Loop time of 59.7103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.586 hours/ns, 16.748 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.232 | 59.232 | 59.232 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072741 | 0.072741 | 0.072741 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36429 | 0.36429 | 0.36429 | 0.0 | 0.61 Other | | 0.04105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800124 ave 800124 max 800124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800124 Ave neighs/atom = 200.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.421873875002, Press = -0.381076498172671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -20532.85 -20532.85 -20664.533 -20664.533 254.75012 254.75012 60335.048 60335.048 79.349219 79.349219 74000 -20536.778 -20536.778 -20664.872 -20664.872 247.80767 247.80767 60312.95 60312.95 1464.472 1464.472 Loop time of 57.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.961 hours/ns, 17.404 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.83 | 56.83 | 56.83 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41462 | 0.41462 | 0.41462 | 0.0 | 0.72 Other | | 0.1009 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800082 ave 800082 max 800082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800082 Ave neighs/atom = 200.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.414288962313, Press = 0.259800601749182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -20536.778 -20536.778 -20664.872 -20664.872 247.80767 247.80767 60312.95 60312.95 1464.472 1464.472 75000 -20532.687 -20532.687 -20663.026 -20663.026 252.15024 252.15024 60352.276 60352.276 -972.24182 -972.24182 Loop time of 57.5851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 15.996 hours/ns, 17.366 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.91 | 56.91 | 56.91 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092463 | 0.092463 | 0.092463 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50188 | 0.50188 | 0.50188 | 0.0 | 0.87 Other | | 0.08098 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800118 ave 800118 max 800118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800118 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.409146451024, Press = 0.174731591505995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -20532.687 -20532.687 -20663.026 -20663.026 252.15024 252.15024 60352.276 60352.276 -972.24182 -972.24182 76000 -20533.093 -20533.093 -20662.967 -20662.967 251.24967 251.24967 60325.415 60325.415 764.86215 764.86215 Loop time of 55.9726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.548 hours/ns, 17.866 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.411 | 55.411 | 55.411 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11195 | 0.11195 | 0.11195 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38884 | 0.38884 | 0.38884 | 0.0 | 0.69 Other | | 0.0607 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800148 ave 800148 max 800148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800148 Ave neighs/atom = 200.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.404684784749, Press = -0.407607127371663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -20533.093 -20533.093 -20662.967 -20662.967 251.24967 251.24967 60325.415 60325.415 764.86215 764.86215 77000 -20533.701 -20533.701 -20667.121 -20667.121 258.10867 258.10867 60324.007 60324.007 710.84388 710.84388 Loop time of 58.8409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.345 hours/ns, 16.995 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.448 | 58.448 | 58.448 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072624 | 0.072624 | 0.072624 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27956 | 0.27956 | 0.27956 | 0.0 | 0.48 Other | | 0.04088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.400531833644, Press = 0.351581477882601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -20533.701 -20533.701 -20667.121 -20667.121 258.10867 258.10867 60324.007 60324.007 710.84388 710.84388 78000 -20529.788 -20529.788 -20662.4 -20662.4 256.5475 256.5475 60379.591 60379.591 -2723.1218 -2723.1218 Loop time of 55.2676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.352 hours/ns, 18.094 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.853 | 54.853 | 54.853 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.28128 | 0.28128 | 0.28128 | 0.0 | 0.51 Other | | 0.02102 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800118 ave 800118 max 800118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800118 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.408908683038, Press = -0.120599841147305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -20529.788 -20529.788 -20662.4 -20662.4 256.5475 256.5475 60379.591 60379.591 -2723.1218 -2723.1218 79000 -20534.058 -20534.058 -20663.568 -20663.568 250.54605 250.54605 60284.206 60284.206 3505.8673 3505.8673 Loop time of 54.7915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.220 hours/ns, 18.251 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.317 | 54.317 | 54.317 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072763 | 0.072763 | 0.072763 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36025 | 0.36025 | 0.36025 | 0.0 | 0.66 Other | | 0.04105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800096 ave 800096 max 800096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800096 Ave neighs/atom = 200.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393928653522, Press = -0.559052833012413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -20534.058 -20534.058 -20663.568 -20663.568 250.54605 250.54605 60284.206 60284.206 3505.8673 3505.8673 80000 -20533.15 -20533.15 -20662.803 -20662.803 250.8242 250.8242 60338.378 60338.378 -18.21026 -18.21026 Loop time of 51.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.232 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.412 | 51.412 | 51.412 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21265 | 0.21265 | 0.21265 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35047 | 0.35047 | 0.35047 | 0.0 | 0.67 Other | | 0.02086 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.378628432978, Press = 0.403251996868276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -20533.15 -20533.15 -20662.803 -20662.803 250.8242 250.8242 60338.378 60338.378 -18.21026 -18.21026 81000 -20538.594 -20538.594 -20666.825 -20666.825 248.0713 248.0713 60348.568 60348.568 -824.28425 -824.28425 Loop time of 52.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.479 hours/ns, 19.186 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.748 | 51.748 | 51.748 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072849 | 0.072849 | 0.072849 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26112 | 0.26112 | 0.26112 | 0.0 | 0.50 Other | | 0.04093 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800114 ave 800114 max 800114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800114 Ave neighs/atom = 200.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.350461880885, Press = -0.17072883846944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -20538.594 -20538.594 -20666.825 -20666.825 248.0713 248.0713 60348.568 60348.568 -824.28425 -824.28425 82000 -20532.996 -20532.996 -20663.061 -20663.061 251.61929 251.61929 60310.98 60310.98 1612.4344 1612.4344 Loop time of 57.2155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.893 hours/ns, 17.478 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.641 | 56.641 | 56.641 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07239 | 0.07239 | 0.07239 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48096 | 0.48096 | 0.48096 | 0.0 | 0.84 Other | | 0.02106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800066 ave 800066 max 800066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800066 Ave neighs/atom = 200.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 60336.889233795 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0