# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.050000011920929*${_u_distance} variable latticeconst_converted equal 4.050000011920929*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05000001192093 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000456095 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.1255865992 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1255865992/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1255865992/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1255865992/(1*1*${_u_distance}) variable V0_metal equal 66430.1255865992/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.1255865992*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.1255865992 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66430.126 66430.126 2270.2114 2270.2114 1000 -13142.035 -13142.035 -13284.666 -13284.666 275.92932 275.92932 67237.095 67237.095 1331.1089 1331.1089 Loop time of 39.2409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.900 hours/ns, 25.484 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.677 | 38.677 | 38.677 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38911 | 0.38911 | 0.38911 | 0.0 | 0.99 Other | | 0.06204 | | | 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13142.035 -13142.035 -13284.666 -13284.666 275.92932 275.92932 67237.095 67237.095 1331.1089 1331.1089 2000 -13156.324 -13156.324 -13294.222 -13294.222 266.77322 266.77322 67221.718 67221.718 893.82605 893.82605 Loop time of 42.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.676 hours/ns, 23.790 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.359 | 41.359 | 41.359 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20516 | 0.20516 | 0.20516 | 0.0 | 0.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.42899 | 0.42899 | 0.42899 | 0.0 | 1.02 Other | | 0.04208 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669568 ave 669568 max 669568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669568 Ave neighs/atom = 167.392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13156.324 -13156.324 -13294.222 -13294.222 266.77322 266.77322 67221.718 67221.718 893.82605 893.82605 3000 -13145.817 -13145.817 -13291.642 -13291.642 282.10917 282.10917 67268.386 67268.386 533.70994 533.70994 Loop time of 41.7975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.610 hours/ns, 23.925 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.264 | 41.264 | 41.264 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35775 | 0.35775 | 0.35775 | 0.0 | 0.86 Other | | 0.02168 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670054 ave 670054 max 670054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670054 Ave neighs/atom = 167.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13145.817 -13145.817 -13291.642 -13291.642 282.10917 282.10917 67268.386 67268.386 533.70994 533.70994 4000 -13154.62 -13154.62 -13294.974 -13294.974 271.52439 271.52439 67300.724 67300.724 -18.069112 -18.069112 Loop time of 39.7124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.031 hours/ns, 25.181 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.128 | 39.128 | 39.128 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093494 | 0.093494 | 0.093494 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.46938 | 0.46938 | 0.46938 | 0.0 | 1.18 Other | | 0.02199 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670234 ave 670234 max 670234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670234 Ave neighs/atom = 167.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13154.62 -13154.62 -13294.974 -13294.974 271.52439 271.52439 67300.724 67300.724 -18.069112 -18.069112 5000 -13147.675 -13147.675 -13289.598 -13289.598 274.56074 274.56074 67354.094 67354.094 -354.35473 -354.35473 Loop time of 44.7184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.422 hours/ns, 22.362 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.021 | 44.021 | 44.021 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13469 | 0.13469 | 0.13469 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50076 | 0.50076 | 0.50076 | 0.0 | 1.12 Other | | 0.06237 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669994 ave 669994 max 669994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669994 Ave neighs/atom = 167.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 277.024051770581, Press = 122.945970377531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13147.675 -13147.675 -13289.598 -13289.598 274.56074 274.56074 67354.094 67354.094 -354.35473 -354.35473 6000 -13153.639 -13153.639 -13293.435 -13293.435 270.44426 270.44426 67348.643 67348.643 -496.01436 -496.01436 Loop time of 44.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.247 hours/ns, 22.682 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.337 | 43.337 | 43.337 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19435 | 0.19435 | 0.19435 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49516 | 0.49516 | 0.49516 | 0.0 | 1.12 Other | | 0.06212 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668406 ave 668406 max 668406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668406 Ave neighs/atom = 167.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.996633656525, Press = -4.41654930742169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13153.639 -13153.639 -13293.435 -13293.435 270.44426 270.44426 67348.643 67348.643 -496.01436 -496.01436 7000 -13149.469 -13149.469 -13291.93 -13291.93 275.60215 275.60215 67384.788 67384.788 -700.76956 -700.76956 Loop time of 43.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.041 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.716 | 42.716 | 42.716 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.26 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.51102 | 0.51102 | 0.51102 | 0.0 | 1.18 Other | | 0.05944 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668688 ave 668688 max 668688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668688 Ave neighs/atom = 167.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366902067967, Press = -9.82169991120012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13149.469 -13149.469 -13291.93 -13291.93 275.60215 275.60215 67384.788 67384.788 -700.76956 -700.76956 8000 -13156.507 -13156.507 -13292.188 -13292.188 262.48431 262.48431 67380.782 67380.782 -793.02519 -793.02519 Loop time of 43.4377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.066 hours/ns, 23.021 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.764 | 42.764 | 42.764 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17354 | 0.17354 | 0.17354 | 0.0 | 0.40 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.45771 | 0.45771 | 0.45771 | 0.0 | 1.05 Other | | 0.04198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667752 ave 667752 max 667752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667752 Ave neighs/atom = 166.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.717253006429, Press = -7.35473761721954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13156.507 -13156.507 -13292.188 -13292.188 262.48431 262.48431 67380.782 67380.782 -793.02519 -793.02519 9000 -13151.427 -13151.427 -13294.126 -13294.126 276.05979 276.05979 67367.298 67367.298 -715.13864 -715.13864 Loop time of 42.5385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.816 hours/ns, 23.508 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.946 | 41.946 | 41.946 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073971 | 0.073971 | 0.073971 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4158 | 0.4158 | 0.4158 | 0.0 | 0.98 Other | | 0.1023 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668052 ave 668052 max 668052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668052 Ave neighs/atom = 167.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761200591172, Press = -5.4821712863169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13151.427 -13151.427 -13294.126 -13294.126 276.05979 276.05979 67367.298 67367.298 -715.13864 -715.13864 10000 -13144.721 -13144.721 -13287.399 -13287.399 276.01951 276.01951 67365.501 67365.501 -240.58112 -240.58112 Loop time of 41.3219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.478 hours/ns, 24.200 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.711 | 40.711 | 40.711 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37451 | 0.37451 | 0.37451 | 0.0 | 0.91 Other | | 0.0825 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668854 ave 668854 max 668854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668854 Ave neighs/atom = 167.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.984082771923, Press = 0.221214346366672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13144.721 -13144.721 -13287.399 -13287.399 276.01951 276.01951 67365.501 67365.501 -240.58112 -240.58112 11000 -13151.819 -13151.819 -13290.342 -13290.342 267.98361 267.98361 67294.365 67294.365 232.09131 232.09131 Loop time of 39.3744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.194 ns/day, 10.937 hours/ns, 25.397 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.684 | 38.684 | 38.684 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45264 | 0.45264 | 0.45264 | 0.0 | 1.15 Other | | 0.04341 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667758 ave 667758 max 667758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667758 Ave neighs/atom = 166.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.26438591018, Press = 0.769169879383434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13151.819 -13151.819 -13290.342 -13290.342 267.98361 267.98361 67294.365 67294.365 232.09131 232.09131 12000 -13144.518 -13144.518 -13289.314 -13289.314 280.1186 280.1186 67276.955 67276.955 586.50052 586.50052 Loop time of 40.2427 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.179 hours/ns, 24.849 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.531 | 39.531 | 39.531 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.28 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.53518 | 0.53518 | 0.53518 | 0.0 | 1.33 Other | | 0.06245 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669176 ave 669176 max 669176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669176 Ave neighs/atom = 167.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45383487577, Press = 1.81227469164205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13144.518 -13144.518 -13289.314 -13289.314 280.1186 280.1186 67276.955 67276.955 586.50052 586.50052 13000 -13150.665 -13150.665 -13292.871 -13292.871 275.10572 275.10572 67204.521 67204.521 1183.4681 1183.4681 Loop time of 38.0526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.570 hours/ns, 26.279 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.365 | 37.365 | 37.365 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20629 | 0.20629 | 0.20629 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43889 | 0.43889 | 0.43889 | 0.0 | 1.15 Other | | 0.04218 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669720 ave 669720 max 669720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669720 Ave neighs/atom = 167.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.506643658121, Press = 1.15253615892191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13150.665 -13150.665 -13292.871 -13292.871 275.10572 275.10572 67204.521 67204.521 1183.4681 1183.4681 14000 -13151.649 -13151.649 -13292.56 -13292.56 272.60051 272.60051 67235.337 67235.337 835.20555 835.20555 Loop time of 36.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.227 hours/ns, 27.162 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.236 | 36.236 | 36.236 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40361 | 0.40361 | 0.40361 | 0.0 | 1.10 Other | | 0.06196 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671562 ave 671562 max 671562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671562 Ave neighs/atom = 167.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.496816493046, Press = 1.30949926574195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13151.649 -13151.649 -13292.56 -13292.56 272.60051 272.60051 67235.337 67235.337 835.20555 835.20555 15000 -13150.641 -13150.641 -13292.575 -13292.575 274.58151 274.58151 67254.764 67254.764 618.50534 618.50534 Loop time of 38.2196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.617 hours/ns, 26.165 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.556 | 37.556 | 37.556 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49791 | 0.49791 | 0.49791 | 0.0 | 1.30 Other | | 0.04211 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670068 ave 670068 max 670068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670068 Ave neighs/atom = 167.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.428422260247, Press = 1.04168761827401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13150.641 -13150.641 -13292.575 -13292.575 274.58151 274.58151 67254.764 67254.764 618.50534 618.50534 16000 -13153.717 -13153.717 -13294.304 -13294.304 271.9743 271.9743 67218.296 67218.296 887.06433 887.06433 Loop time of 33.5116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.578 ns/day, 9.309 hours/ns, 29.840 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.141 | 33.141 | 33.141 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053754 | 0.053754 | 0.053754 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27452 | 0.27452 | 0.27452 | 0.0 | 0.82 Other | | 0.04207 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669908 ave 669908 max 669908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669908 Ave neighs/atom = 167.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.372232843921, Press = 1.73092247538735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13153.717 -13153.717 -13294.304 -13294.304 271.9743 271.9743 67218.296 67218.296 887.06433 887.06433 17000 -13150.385 -13150.385 -13292.417 -13292.417 274.76948 274.76948 67240.144 67240.144 860.22038 860.22038 Loop time of 33.5211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.577 ns/day, 9.311 hours/ns, 29.832 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.959 | 32.959 | 32.959 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094512 | 0.094512 | 0.094512 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44535 | 0.44535 | 0.44535 | 0.0 | 1.33 Other | | 0.02233 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670740 ave 670740 max 670740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670740 Ave neighs/atom = 167.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.2972022034, Press = 1.51812311037652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13150.385 -13150.385 -13292.417 -13292.417 274.76948 274.76948 67240.144 67240.144 860.22038 860.22038 18000 -13151.903 -13151.903 -13293.586 -13293.586 274.09476 274.09476 67249.046 67249.046 683.8435 683.8435 Loop time of 33.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.376 hours/ns, 29.628 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.21 | 33.21 | 33.21 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17408 | 0.17408 | 0.17408 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32576 | 0.32576 | 0.32576 | 0.0 | 0.97 Other | | 0.0422 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670656 ave 670656 max 670656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670656 Ave neighs/atom = 167.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.302264326337, Press = 1.52076908513554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13151.903 -13151.903 -13293.586 -13293.586 274.09476 274.09476 67249.046 67249.046 683.8435 683.8435 19000 -13145.881 -13145.881 -13287.713 -13287.713 274.38252 274.38252 67265.883 67265.883 821.94041 821.94041 Loop time of 33.1437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.207 hours/ns, 30.172 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.652 | 32.652 | 32.652 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15446 | 0.15446 | 0.15446 | 0.0 | 0.47 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.31492 | 0.31492 | 0.31492 | 0.0 | 0.95 Other | | 0.02212 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670478 ave 670478 max 670478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670478 Ave neighs/atom = 167.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.299935470732, Press = 1.76463919725853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13145.881 -13145.881 -13287.713 -13287.713 274.38252 274.38252 67265.883 67265.883 821.94041 821.94041 20000 -13151.573 -13151.573 -13289.039 -13289.039 265.93696 265.93696 67232.705 67232.705 1023.2771 1023.2771 Loop time of 31.3112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.698 hours/ns, 31.937 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.773 | 30.773 | 30.773 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38222 | 0.38222 | 0.38222 | 0.0 | 1.22 Other | | 0.04229 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669598 ave 669598 max 669598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669598 Ave neighs/atom = 167.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355327493452, Press = 2.06170300754712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13151.573 -13151.573 -13289.039 -13289.039 265.93696 265.93696 67232.705 67232.705 1023.2771 1023.2771 21000 -13145.497 -13145.497 -13290.17 -13290.17 279.87906 279.87906 67186.676 67186.676 1577.9447 1577.9447 Loop time of 33.6003 on 1 procs for 1000 steps with 4000 atoms Performance: 2.571 ns/day, 9.333 hours/ns, 29.762 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.112 | 33.112 | 33.112 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31296 | 0.31296 | 0.31296 | 0.0 | 0.93 Other | | 0.07182 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670262 ave 670262 max 670262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670262 Ave neighs/atom = 167.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.446245541055, Press = 2.53721759613729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13145.497 -13145.497 -13290.17 -13290.17 279.87906 279.87906 67186.676 67186.676 1577.9447 1577.9447 22000 -13152.698 -13152.698 -13293.989 -13293.989 273.33652 273.33652 67254.627 67254.627 537.16915 537.16915 Loop time of 39.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.163 ns/day, 11.093 hours/ns, 25.040 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.378 | 39.378 | 39.378 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36261 | 0.36261 | 0.36261 | 0.0 | 0.91 Other | | 0.0618 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670854 ave 670854 max 670854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670854 Ave neighs/atom = 167.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.448138293576, Press = 1.25379130181181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13152.698 -13152.698 -13293.989 -13293.989 273.33652 273.33652 67254.627 67254.627 537.16915 537.16915 23000 -13149.361 -13149.361 -13289.342 -13289.342 270.803 270.803 67318.775 67318.775 132.03867 132.03867 Loop time of 42.2619 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.739 hours/ns, 23.662 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.63 | 41.63 | 41.63 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44035 | 0.44035 | 0.44035 | 0.0 | 1.04 Other | | 0.06193 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670336 ave 670336 max 670336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670336 Ave neighs/atom = 167.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390736199407, Press = 1.3218236860074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13149.361 -13149.361 -13289.342 -13289.342 270.803 270.803 67318.775 67318.775 132.03867 132.03867 24000 -13155.232 -13155.232 -13296.268 -13296.268 272.84361 272.84361 67314.675 67314.675 -208.53016 -208.53016 Loop time of 41.5175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.533 hours/ns, 24.086 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.88 | 40.88 | 40.88 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093465 | 0.093465 | 0.093465 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45219 | 0.45219 | 0.45219 | 0.0 | 1.09 Other | | 0.09195 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669186 ave 669186 max 669186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669186 Ave neighs/atom = 167.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.317672976009, Press = 1.03491675769751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13155.232 -13155.232 -13296.268 -13296.268 272.84361 272.84361 67314.675 67314.675 -208.53016 -208.53016 25000 -13147.957 -13147.957 -13291.572 -13291.572 277.83247 277.83247 67323.099 67323.099 -60.535021 -60.535021 Loop time of 41.823 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.618 hours/ns, 23.910 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.214 | 41.214 | 41.214 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17397 | 0.17397 | 0.17397 | 0.0 | 0.42 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39312 | 0.39312 | 0.39312 | 0.0 | 0.94 Other | | 0.04198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669790 ave 669790 max 669790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669790 Ave neighs/atom = 167.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.244044909283, Press = 0.915382260610703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13147.957 -13147.957 -13291.572 -13291.572 277.83247 277.83247 67323.099 67323.099 -60.535021 -60.535021 26000 -13153.346 -13153.346 -13295.414 -13295.414 274.84066 274.84066 67327.86 67327.86 -375.82053 -375.82053 Loop time of 39.6956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.027 hours/ns, 25.192 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.086 | 39.086 | 39.086 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43309 | 0.43309 | 0.43309 | 0.0 | 1.09 Other | | 0.02182 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668838 ave 668838 max 668838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668838 Ave neighs/atom = 167.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.251872915165, Press = 1.12650686615628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13153.346 -13153.346 -13295.414 -13295.414 274.84066 274.84066 67327.86 67327.86 -375.82053 -375.82053 27000 -13148.469 -13148.469 -13289.31 -13289.31 272.46539 272.46539 67352.312 67352.312 -306.27623 -306.27623 Loop time of 40.9389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.372 hours/ns, 24.427 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.11 | 40.11 | 40.11 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.58408 | 0.58408 | 0.58408 | 0.0 | 1.43 Other | | 0.07069 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669690 ave 669690 max 669690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669690 Ave neighs/atom = 167.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.303167226407, Press = 1.55860086374903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13148.469 -13148.469 -13289.31 -13289.31 272.46539 272.46539 67352.312 67352.312 -306.27623 -306.27623 28000 -13152.605 -13152.605 -13293.898 -13293.898 273.3407 273.3407 67323.646 67323.646 -198.58909 -198.58909 Loop time of 40.056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.127 hours/ns, 24.965 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.23 | 39.23 | 39.23 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22008 | 0.22008 | 0.22008 | 0.0 | 0.55 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.54402 | 0.54402 | 0.54402 | 0.0 | 1.36 Other | | 0.06192 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668386 ave 668386 max 668386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668386 Ave neighs/atom = 167.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.338609792949, Press = 1.71466327781359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13152.605 -13152.605 -13293.898 -13293.898 273.3407 273.3407 67323.646 67323.646 -198.58909 -198.58909 29000 -13145.653 -13145.653 -13289.639 -13289.639 278.5514 278.5514 67350.33 67350.33 -218.70264 -218.70264 Loop time of 41.0022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.389 hours/ns, 24.389 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.282 | 40.282 | 40.282 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24402 | 0.24402 | 0.24402 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41295 | 0.41295 | 0.41295 | 0.0 | 1.01 Other | | 0.0629 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669120 ave 669120 max 669120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669120 Ave neighs/atom = 167.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373834131375, Press = 1.55290403110616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13145.653 -13145.653 -13289.639 -13289.639 278.5514 278.5514 67350.33 67350.33 -218.70264 -218.70264 30000 -13152.437 -13152.437 -13292.885 -13292.885 271.70734 271.70734 67286.499 67286.499 297.4963 297.4963 Loop time of 40.7134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.309 hours/ns, 24.562 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.065 | 40.065 | 40.065 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16347 | 0.16347 | 0.16347 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41277 | 0.41277 | 0.41277 | 0.0 | 1.01 Other | | 0.07171 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668328 ave 668328 max 668328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668328 Ave neighs/atom = 167.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.428957121933, Press = 1.09610039128174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13152.437 -13152.437 -13292.885 -13292.885 271.70734 271.70734 67286.499 67286.499 297.4963 297.4963 31000 -13148.161 -13148.161 -13289.891 -13289.891 274.18719 274.18719 67282.598 67282.598 468.15264 468.15264 Loop time of 40.5782 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.644 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.856 | 39.856 | 39.856 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19368 | 0.19368 | 0.19368 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46667 | 0.46667 | 0.46667 | 0.0 | 1.15 Other | | 0.06211 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669454 ave 669454 max 669454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669454 Ave neighs/atom = 167.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.422418197683, Press = 1.06177451979887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13148.161 -13148.161 -13289.891 -13289.891 274.18719 274.18719 67282.598 67282.598 468.15264 468.15264 32000 -13153.038 -13153.038 -13291.993 -13291.993 268.81887 268.81887 67276.42 67276.42 370.74083 370.74083 Loop time of 40.6745 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.298 hours/ns, 24.585 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.1 | 40.1 | 40.1 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39899 | 0.39899 | 0.39899 | 0.0 | 0.98 Other | | 0.04194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669316 ave 669316 max 669316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669316 Ave neighs/atom = 167.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.471259015586, Press = 0.851555021425985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13153.038 -13153.038 -13291.993 -13291.993 268.81887 268.81887 67276.42 67276.42 370.74083 370.74083 33000 -13148.692 -13148.692 -13290.671 -13290.671 274.66854 274.66854 67294.386 67294.386 301.65554 301.65554 Loop time of 37.6351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.454 hours/ns, 26.571 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.108 | 37.108 | 37.108 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10644 | 0.10644 | 0.10644 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39842 | 0.39842 | 0.39842 | 0.0 | 1.06 Other | | 0.02193 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669974 ave 669974 max 669974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669974 Ave neighs/atom = 167.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.500227378912, Press = 0.687088124830846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13148.692 -13148.692 -13290.671 -13290.671 274.66854 274.66854 67294.386 67294.386 301.65554 301.65554 34000 -13154.162 -13154.162 -13294.467 -13294.467 271.42943 271.42943 67265.306 67265.306 353.99655 353.99655 Loop time of 33.9678 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.436 hours/ns, 29.440 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.429 | 33.429 | 33.429 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32297 | 0.32297 | 0.32297 | 0.0 | 0.95 Other | | 0.06204 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669052 ave 669052 max 669052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669052 Ave neighs/atom = 167.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.507886312957, Press = 0.386004781375805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13154.162 -13154.162 -13294.467 -13294.467 271.42943 271.42943 67265.306 67265.306 353.99655 353.99655 35000 -13150.482 -13150.482 -13292.925 -13292.925 275.56547 275.56547 67265.403 67265.403 586.87267 586.87267 Loop time of 35.5555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.877 hours/ns, 28.125 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.026 | 35.026 | 35.026 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3534 | 0.3534 | 0.3534 | 0.0 | 0.99 Other | | 0.0419 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670476 ave 670476 max 670476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670476 Ave neighs/atom = 167.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.475885640682, Press = 0.787784726785684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13150.482 -13150.482 -13292.925 -13292.925 275.56547 275.56547 67265.403 67265.403 586.87267 586.87267 36000 -13153.436 -13153.436 -13292.695 -13292.695 269.40544 269.40544 67259.859 67259.859 556.17625 556.17625 Loop time of 33.5228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.577 ns/day, 9.312 hours/ns, 29.830 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.982 | 32.982 | 32.982 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3445 | 0.3445 | 0.3445 | 0.0 | 1.03 Other | | 0.06191 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670348 ave 670348 max 670348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670348 Ave neighs/atom = 167.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.454762616121, Press = 1.35302614352538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13153.436 -13153.436 -13292.695 -13292.695 269.40544 269.40544 67259.859 67259.859 556.17625 556.17625 37000 -13150.622 -13150.622 -13291.366 -13291.366 272.27954 272.27954 67308.969 67308.969 34.723919 34.723919 Loop time of 34.1984 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.500 hours/ns, 29.241 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.666 | 33.666 | 33.666 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084546 | 0.084546 | 0.084546 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40552 | 0.40552 | 0.40552 | 0.0 | 1.19 Other | | 0.04191 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670120 ave 670120 max 670120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670120 Ave neighs/atom = 167.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45572433174, Press = 1.52740289031658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13150.622 -13150.622 -13291.366 -13291.366 272.27954 272.27954 67308.969 67308.969 34.723919 34.723919 38000 -13147.399 -13147.399 -13291.277 -13291.277 278.34263 278.34263 67326.774 67326.774 -79.124444 -79.124444 Loop time of 39.045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.846 hours/ns, 25.612 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.385 | 38.385 | 38.385 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20442 | 0.20442 | 0.20442 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43325 | 0.43325 | 0.43325 | 0.0 | 1.11 Other | | 0.02244 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669554 ave 669554 max 669554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669554 Ave neighs/atom = 167.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.440359041051, Press = 0.682202067041804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13147.399 -13147.399 -13291.277 -13291.277 278.34263 278.34263 67326.774 67326.774 -79.124444 -79.124444 39000 -13152.676 -13152.676 -13292.774 -13292.774 271.02938 271.02938 67305.591 67305.591 28.731575 28.731575 Loop time of 38.6926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.748 hours/ns, 25.845 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.062 | 38.062 | 38.062 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41411 | 0.41411 | 0.41411 | 0.0 | 1.07 Other | | 0.06212 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669004 ave 669004 max 669004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669004 Ave neighs/atom = 167.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.455267919764, Press = 0.335680270025013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13152.676 -13152.676 -13292.774 -13292.774 271.02938 271.02938 67305.591 67305.591 28.731575 28.731575 40000 -13148.176 -13148.176 -13291.347 -13291.347 276.97383 276.97383 67308.263 67308.263 138.10924 138.10924 Loop time of 36.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.355 ns/day, 10.193 hours/ns, 27.252 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.125 | 36.125 | 36.125 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41422 | 0.41422 | 0.41422 | 0.0 | 1.13 Other | | 0.02201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669606 ave 669606 max 669606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669606 Ave neighs/atom = 167.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.500449979309, Press = 0.3112072869103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13148.176 -13148.176 -13291.347 -13291.347 276.97383 276.97383 67308.263 67308.263 138.10924 138.10924 41000 -13152.464 -13152.464 -13290.514 -13290.514 267.06753 267.06753 67296.644 67296.644 229.82552 229.82552 Loop time of 35.1128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.754 hours/ns, 28.480 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.352 | 34.352 | 34.352 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094434 | 0.094434 | 0.094434 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52429 | 0.52429 | 0.52429 | 0.0 | 1.49 Other | | 0.142 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669260 ave 669260 max 669260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669260 Ave neighs/atom = 167.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.481140224636, Press = 0.435459255555291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13152.464 -13152.464 -13290.514 -13290.514 267.06753 267.06753 67296.644 67296.644 229.82552 229.82552 42000 -13149.122 -13149.122 -13291.682 -13291.682 275.79225 275.79225 67305.861 67305.861 157.8155 157.8155 Loop time of 32.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.634 ns/day, 9.112 hours/ns, 30.485 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.062 | 32.062 | 32.062 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1949 | 0.1949 | 0.1949 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52345 | 0.52345 | 0.52345 | 0.0 | 1.60 Other | | 0.0224 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669530 ave 669530 max 669530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669530 Ave neighs/atom = 167.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.436437047755, Press = 0.175478445162898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13149.122 -13149.122 -13291.682 -13291.682 275.79225 275.79225 67305.861 67305.861 157.8155 157.8155 43000 -13154.777 -13154.777 -13294.8 -13294.8 270.88269 270.88269 67235.012 67235.012 662.31117 662.31117 Loop time of 35.8603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.409 ns/day, 9.961 hours/ns, 27.886 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.046 | 35.046 | 35.046 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33486 | 0.33486 | 0.33486 | 0.0 | 0.93 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43765 | 0.43765 | 0.43765 | 0.0 | 1.22 Other | | 0.04215 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669196 ave 669196 max 669196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669196 Ave neighs/atom = 167.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.402743902212, Press = 0.0738296010947124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13154.777 -13154.777 -13294.8 -13294.8 270.88269 270.88269 67235.012 67235.012 662.31117 662.31117 44000 -13151.629 -13151.629 -13292.342 -13292.342 272.21858 272.21858 67169.492 67169.492 1474.0384 1474.0384 Loop time of 38.7104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.232 ns/day, 10.753 hours/ns, 25.833 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.183 | 38.183 | 38.183 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16986 | 0.16986 | 0.16986 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3142 | 0.3142 | 0.3142 | 0.0 | 0.81 Other | | 0.04287 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670976 ave 670976 max 670976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670976 Ave neighs/atom = 167.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.417877959154, Press = -0.358198949285587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13151.629 -13151.629 -13292.342 -13292.342 272.21858 272.21858 67169.492 67169.492 1474.0384 1474.0384 45000 -13143.89 -13143.89 -13289.039 -13289.039 280.79938 280.79938 67186.019 67186.019 1566.8648 1566.8648 Loop time of 38.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.801 hours/ns, 25.717 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.311 | 38.311 | 38.311 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33597 | 0.33597 | 0.33597 | 0.0 | 0.86 Other | | 0.08254 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671780 ave 671780 max 671780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671780 Ave neighs/atom = 167.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.436496920112, Press = -0.252883410798789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13143.89 -13143.89 -13289.039 -13289.039 280.79938 280.79938 67186.019 67186.019 1566.8648 1566.8648 46000 -13153.007 -13153.007 -13294.92 -13294.92 274.54005 274.54005 67201.553 67201.553 1016.1697 1016.1697 Loop time of 39.9758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.015 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.437 | 39.437 | 39.437 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1354 | 0.1354 | 0.1354 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 0.90 Other | | 0.04232 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670826 ave 670826 max 670826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670826 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.458756188312, Press = -0.0913584537925312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13153.007 -13153.007 -13294.92 -13294.92 274.54005 274.54005 67201.553 67201.553 1016.1697 1016.1697 47000 -13146.646 -13146.646 -13289.012 -13289.012 275.41685 275.41685 67249.838 67249.838 859.6171 859.6171 Loop time of 39.8295 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.064 hours/ns, 25.107 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.227 | 39.227 | 39.227 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39576 | 0.39576 | 0.39576 | 0.0 | 0.99 Other | | 0.0428 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671366 ave 671366 max 671366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671366 Ave neighs/atom = 167.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.464144140465, Press = 0.0763358631493185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13146.646 -13146.646 -13289.012 -13289.012 275.41685 275.41685 67249.838 67249.838 859.6171 859.6171 48000 -13152.134 -13152.134 -13292.322 -13292.322 271.20354 271.20354 67253.639 67253.639 591.75253 591.75253 Loop time of 39.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.199 ns/day, 10.915 hours/ns, 25.449 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.658 | 38.658 | 38.658 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1446 | 0.1446 | 0.1446 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44804 | 0.44804 | 0.44804 | 0.0 | 1.14 Other | | 0.0425 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669734 ave 669734 max 669734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669734 Ave neighs/atom = 167.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483179171101, Press = 0.303065053114136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13152.134 -13152.134 -13292.322 -13292.322 271.20354 271.20354 67253.639 67253.639 591.75253 591.75253 49000 -13146.423 -13146.423 -13289.108 -13289.108 276.03505 276.03505 67299.099 67299.099 270.10987 270.10987 Loop time of 38.4888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.691 hours/ns, 25.982 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.894 | 37.894 | 37.894 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37586 | 0.37586 | 0.37586 | 0.0 | 0.98 Other | | 0.06405 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670056 ave 670056 max 670056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670056 Ave neighs/atom = 167.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.511198001421, Press = 0.221150832093426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13146.423 -13146.423 -13289.108 -13289.108 276.03505 276.03505 67299.099 67299.099 270.10987 270.10987 50000 -13151.444 -13151.444 -13293.115 -13293.115 274.07144 274.07144 67262.165 67262.165 478.4553 478.4553 Loop time of 37.3256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.368 hours/ns, 26.791 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.619 | 36.619 | 36.619 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50778 | 0.50778 | 0.50778 | 0.0 | 1.36 Other | | 0.06343 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669318 ave 669318 max 669318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669318 Ave neighs/atom = 167.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.54611466068, Press = -0.279294202037174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13151.444 -13151.444 -13293.115 -13293.115 274.07144 274.07144 67262.165 67262.165 478.4553 478.4553 51000 -13148.995 -13148.995 -13290.253 -13290.253 273.27491 273.27491 67193.986 67193.986 1382.3719 1382.3719 Loop time of 34.8588 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.683 hours/ns, 28.687 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.36 | 34.36 | 34.36 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094903 | 0.094903 | 0.094903 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3619 | 0.3619 | 0.3619 | 0.0 | 1.04 Other | | 0.04225 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670404 ave 670404 max 670404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670404 Ave neighs/atom = 167.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.550064238014, Press = -0.127299898159127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13148.995 -13148.995 -13290.253 -13290.253 273.27491 273.27491 67193.986 67193.986 1382.3719 1382.3719 52000 -13150.411 -13150.411 -13291.342 -13291.342 272.64046 272.64046 67183.716 67183.716 1463.1675 1463.1675 Loop time of 33.0101 on 1 procs for 1000 steps with 4000 atoms Performance: 2.617 ns/day, 9.169 hours/ns, 30.294 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.501 | 32.501 | 32.501 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33195 | 0.33195 | 0.33195 | 0.0 | 1.01 Other | | 0.022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671526 ave 671526 max 671526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671526 Ave neighs/atom = 167.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.570324071695, Press = -0.15418563848798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13150.411 -13150.411 -13291.342 -13291.342 272.64046 272.64046 67183.716 67183.716 1463.1675 1463.1675 53000 -13149.567 -13149.567 -13292.904 -13292.904 277.29507 277.29507 67227.53 67227.53 961.30434 961.30434 Loop time of 34.7662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.657 hours/ns, 28.764 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.123 | 34.123 | 34.123 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42594 | 0.42594 | 0.42594 | 0.0 | 1.23 Other | | 0.1023 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671046 ave 671046 max 671046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671046 Ave neighs/atom = 167.762 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.562990467301, Press = 0.259703875498646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13149.567 -13149.567 -13292.904 -13292.904 277.29507 277.29507 67227.53 67227.53 961.30434 961.30434 54000 -13157.172 -13157.172 -13294.644 -13294.644 265.94798 265.94798 67227.546 67227.546 685.25138 685.25138 Loop time of 35.3838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.829 hours/ns, 28.262 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.732 | 34.732 | 34.732 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21524 | 0.21524 | 0.21524 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41403 | 0.41403 | 0.41403 | 0.0 | 1.17 Other | | 0.02225 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670642 ave 670642 max 670642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670642 Ave neighs/atom = 167.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.554341187592, Press = 0.0993697026875977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13157.172 -13157.172 -13294.644 -13294.644 265.94798 265.94798 67227.546 67227.546 685.25138 685.25138 55000 -13150.711 -13150.711 -13292.466 -13292.466 274.23579 274.23579 67245.251 67245.251 797.81973 797.81973 Loop time of 32.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.940 hours/ns, 31.071 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.696 | 31.696 | 31.696 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09421 | 0.09421 | 0.09421 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27247 | 0.27247 | 0.27247 | 0.0 | 0.85 Other | | 0.1222 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671238 ave 671238 max 671238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671238 Ave neighs/atom = 167.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.499548503767, Press = 0.257704800415132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13150.711 -13150.711 -13292.466 -13292.466 274.23579 274.23579 67245.251 67245.251 797.81973 797.81973 56000 -13154.051 -13154.051 -13294.228 -13294.228 271.1824 271.1824 67224.743 67224.743 824.31648 824.31648 Loop time of 31.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.675 hours/ns, 32.022 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.699 | 30.699 | 30.699 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13482 | 0.13482 | 0.13482 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37247 | 0.37247 | 0.37247 | 0.0 | 1.19 Other | | 0.02234 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670548 ave 670548 max 670548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670548 Ave neighs/atom = 167.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.485112814451, Press = 0.603038315498206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13154.051 -13154.051 -13294.228 -13294.228 271.1824 271.1824 67224.743 67224.743 824.31648 824.31648 57000 -13152.702 -13152.702 -13293.036 -13293.036 271.48578 271.48578 67180.313 67180.313 1366.3281 1366.3281 Loop time of 29.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.328 hours/ns, 33.355 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.491 | 29.491 | 29.491 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11453 | 0.11453 | 0.11453 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3135 | 0.3135 | 0.3135 | 0.0 | 1.05 Other | | 0.06227 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670962 ave 670962 max 670962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670962 Ave neighs/atom = 167.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432092333651, Press = 0.766831359381119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13152.702 -13152.702 -13293.036 -13293.036 271.48578 271.48578 67180.313 67180.313 1366.3281 1366.3281 58000 -13150.14 -13150.14 -13292.671 -13292.671 275.73551 275.73551 67175.705 67175.705 1576.1949 1576.1949 Loop time of 30.7093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.530 hours/ns, 32.563 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.19 | 30.19 | 30.19 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11477 | 0.11477 | 0.11477 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38188 | 0.38188 | 0.38188 | 0.0 | 1.24 Other | | 0.02218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671544 ave 671544 max 671544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671544 Ave neighs/atom = 167.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.430042229789, Press = 0.667393261052123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13150.14 -13150.14 -13292.671 -13292.671 275.73551 275.73551 67175.705 67175.705 1576.1949 1576.1949 59000 -13154.941 -13154.941 -13293.414 -13293.414 267.8844 267.8844 67219.601 67219.601 917.99308 917.99308 Loop time of 31.1426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.651 hours/ns, 32.110 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.593 | 30.593 | 30.593 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33261 | 0.33261 | 0.33261 | 0.0 | 1.07 Other | | 0.04282 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671564 ave 671564 max 671564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671564 Ave neighs/atom = 167.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.415796973274, Press = 0.314691107612484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13154.941 -13154.941 -13293.414 -13293.414 267.8844 267.8844 67219.601 67219.601 917.99308 917.99308 60000 -13148.927 -13148.927 -13291.151 -13291.151 275.14129 275.14129 67237.528 67237.528 894.76902 894.76902 Loop time of 31.1014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.639 hours/ns, 32.153 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.672 | 30.672 | 30.672 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094478 | 0.094478 | 0.094478 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27249 | 0.27249 | 0.27249 | 0.0 | 0.88 Other | | 0.06222 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670690 ave 670690 max 670690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670690 Ave neighs/atom = 167.673 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396197072847, Press = 0.429578130113501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13148.927 -13148.927 -13291.151 -13291.151 275.14129 275.14129 67237.528 67237.528 894.76902 894.76902 61000 -13158.845 -13158.845 -13297.168 -13297.168 267.5947 267.5947 67232.437 67232.437 615.11139 615.11139 Loop time of 29.6094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.225 hours/ns, 33.773 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.048 | 29.048 | 29.048 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094983 | 0.094983 | 0.094983 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38396 | 0.38396 | 0.38396 | 0.0 | 1.30 Other | | 0.08257 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670630 ave 670630 max 670630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670630 Ave neighs/atom = 167.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.36338159369, Press = 0.545461164171693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13158.845 -13158.845 -13297.168 -13297.168 267.5947 267.5947 67232.437 67232.437 615.11139 615.11139 62000 -13150.56 -13150.56 -13290.506 -13290.506 270.73365 270.73365 67265.31 67265.31 597.90802 597.90802 Loop time of 29.7327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.259 hours/ns, 33.633 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.382 | 29.382 | 29.382 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074526 | 0.074526 | 0.074526 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25383 | 0.25383 | 0.25383 | 0.0 | 0.85 Other | | 0.02234 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671350 ave 671350 max 671350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671350 Ave neighs/atom = 167.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.33949457606, Press = 0.638264103956587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13150.56 -13150.56 -13290.506 -13290.506 270.73365 270.73365 67265.31 67265.31 597.90802 597.90802 63000 -13150.247 -13150.247 -13291.616 -13291.616 273.48743 273.48743 67283.462 67283.462 285.83128 285.83128 Loop time of 27.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.653 hours/ns, 36.297 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.092 | 27.092 | 27.092 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074545 | 0.074545 | 0.074545 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32072 | 0.32072 | 0.32072 | 0.0 | 1.16 Other | | 0.06244 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669642 ave 669642 max 669642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669642 Ave neighs/atom = 167.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.348166910821, Press = 0.419883316435559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13150.247 -13150.247 -13291.616 -13291.616 273.48743 273.48743 67283.462 67283.462 285.83128 285.83128 64000 -13153.466 -13153.466 -13294.515 -13294.515 272.86745 272.86745 67319.342 67319.342 -172.26037 -172.26037 Loop time of 30.1864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.862 ns/day, 8.385 hours/ns, 33.128 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.779 | 29.779 | 29.779 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074281 | 0.074281 | 0.074281 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31134 | 0.31134 | 0.31134 | 0.0 | 1.03 Other | | 0.02221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670246 ave 670246 max 670246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670246 Ave neighs/atom = 167.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.340567287027, Press = 0.449292133961084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13153.466 -13153.466 -13294.515 -13294.515 272.86745 272.86745 67319.342 67319.342 -172.26037 -172.26037 65000 -13152.699 -13152.699 -13292.597 -13292.597 270.64144 270.64144 67329.61 67329.61 -188.74611 -188.74611 Loop time of 28.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.004 hours/ns, 34.706 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.384 | 28.384 | 28.384 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094603 | 0.094603 | 0.094603 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31236 | 0.31236 | 0.31236 | 0.0 | 1.08 Other | | 0.02231 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669586 ave 669586 max 669586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669586 Ave neighs/atom = 167.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.350131231276, Press = 0.359687344272715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13152.699 -13152.699 -13292.597 -13292.597 270.64144 270.64144 67329.61 67329.61 -188.74611 -188.74611 66000 -13149.089 -13149.089 -13290.576 -13290.576 273.71507 273.71507 67318.833 67318.833 -25.256466 -25.256466 Loop time of 24.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.646 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.251 | 24.251 | 24.251 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054826 | 0.054826 | 0.054826 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27409 | 0.27409 | 0.27409 | 0.0 | 1.11 Other | | 0.02237 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669194 ave 669194 max 669194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669194 Ave neighs/atom = 167.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.360729639517, Press = 0.422110264854169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13149.089 -13149.089 -13290.576 -13290.576 273.71507 273.71507 67318.833 67318.833 -25.256466 -25.256466 67000 -13151.859 -13151.859 -13291.667 -13291.667 270.46677 270.46677 67286.035 67286.035 303.52464 303.52464 Loop time of 28.794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.998 hours/ns, 34.729 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.456 | 28.456 | 28.456 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094643 | 0.094643 | 0.094643 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22116 | 0.22116 | 0.22116 | 0.0 | 0.77 Other | | 0.02207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669414 ave 669414 max 669414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669414 Ave neighs/atom = 167.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.363939838921, Press = 0.815625529128443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13151.859 -13151.859 -13291.667 -13291.667 270.46677 270.46677 67286.035 67286.035 303.52464 303.52464 68000 -13153.494 -13153.494 -13292.665 -13292.665 269.23453 269.23453 67271.685 67271.685 458.71711 458.71711 Loop time of 32.9273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.624 ns/day, 9.146 hours/ns, 30.370 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.316 | 32.316 | 32.316 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4654 | 0.4654 | 0.4654 | 0.0 | 1.41 Other | | 0.02202 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669654 ave 669654 max 669654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669654 Ave neighs/atom = 167.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.331544853252, Press = 0.679903517912995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13153.494 -13153.494 -13292.665 -13292.665 269.23453 269.23453 67271.685 67271.685 458.71711 458.71711 69000 -13150.963 -13150.963 -13294.102 -13294.102 276.91212 276.91212 67294.866 67294.866 187.27433 187.27433 Loop time of 31.246 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.004 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.714 | 30.714 | 30.714 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094441 | 0.094441 | 0.094441 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39544 | 0.39544 | 0.39544 | 0.0 | 1.27 Other | | 0.04192 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670342 ave 670342 max 670342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670342 Ave neighs/atom = 167.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.321022864269, Press = 0.476639691045093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13150.963 -13150.963 -13294.102 -13294.102 276.91212 276.91212 67294.866 67294.866 187.27433 187.27433 70000 -13149.769 -13149.769 -13293.276 -13293.276 277.62354 277.62354 67312.245 67312.245 -44.015362 -44.015362 Loop time of 37.242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.345 hours/ns, 26.851 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.674 | 36.674 | 36.674 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37206 | 0.37206 | 0.37206 | 0.0 | 1.00 Other | | 0.04184 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669620 ave 669620 max 669620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669620 Ave neighs/atom = 167.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304012073131, Press = 0.383643236068391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13149.769 -13149.769 -13293.276 -13293.276 277.62354 277.62354 67312.245 67312.245 -44.015362 -44.015362 71000 -13154.608 -13154.608 -13296.343 -13296.343 274.19606 274.19606 67281.567 67281.567 62.056874 62.056874 Loop time of 36.4894 on 1 procs for 1000 steps with 4000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.405 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.882 | 35.882 | 35.882 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39166 | 0.39166 | 0.39166 | 0.0 | 1.07 Other | | 0.06183 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669266 ave 669266 max 669266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669266 Ave neighs/atom = 167.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.294946001522, Press = 0.32506760634559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13154.608 -13154.608 -13296.343 -13296.343 274.19606 274.19606 67281.567 67281.567 62.056874 62.056874 72000 -13149.507 -13149.507 -13290.933 -13290.933 273.59875 273.59875 67261.479 67261.479 639.03277 639.03277 Loop time of 34.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.451 hours/ns, 29.393 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.415 | 33.415 | 33.415 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083915 | 0.083915 | 0.083915 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48118 | 0.48118 | 0.48118 | 0.0 | 1.41 Other | | 0.04162 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670250 ave 670250 max 670250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670250 Ave neighs/atom = 167.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 67312.9748232878 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0