# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0499994456768045*${_u_distance} variable latticeconst_converted equal 4.0499994456768045*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0499994456768 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00048995 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_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 66430.0977231449 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0977231449/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0977231449/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0977231449/(1*1*${_u_distance}) variable V0_metal equal 66430.0977231449/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0977231449*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0977231449 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 66430.098 66430.098 2270.223 2270.223 1000 -13142.035 -13142.035 -13284.666 -13284.666 275.92935 275.92935 67237.097 67237.097 1331.0908 1331.0908 Loop time of 43.4096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.058 hours/ns, 23.036 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.484 | 42.484 | 42.484 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24381 | 0.24381 | 0.24381 | 0.0 | 0.56 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.61952 | 0.61952 | 0.61952 | 0.0 | 1.43 Other | | 0.06265 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13142.035 -13142.035 -13284.666 -13284.666 275.92935 275.92935 67237.097 67237.097 1331.0908 1331.0908 2000 -13156.324 -13156.324 -13294.222 -13294.222 266.77319 266.77319 67221.719 67221.719 893.80214 893.80214 Loop time of 42.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.745 hours/ns, 23.650 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.537 | 41.537 | 41.537 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49941 | 0.49941 | 0.49941 | 0.0 | 1.18 Other | | 0.06197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669568 ave 669568 max 669568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669568 Ave neighs/atom = 167.392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13156.324 -13156.324 -13294.222 -13294.222 266.77319 266.77319 67221.719 67221.719 893.80214 893.80214 3000 -13145.817 -13145.817 -13291.642 -13291.642 282.1092 282.1092 67268.385 67268.385 533.7144 533.7144 Loop time of 42.8253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.896 hours/ns, 23.351 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.189 | 42.189 | 42.189 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22422 | 0.22422 | 0.22422 | 0.0 | 0.52 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35061 | 0.35061 | 0.35061 | 0.0 | 0.82 Other | | 0.06186 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670054 ave 670054 max 670054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670054 Ave neighs/atom = 167.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13145.817 -13145.817 -13291.642 -13291.642 282.1092 282.1092 67268.385 67268.385 533.7144 533.7144 4000 -13154.62 -13154.62 -13294.974 -13294.974 271.52444 271.52444 67300.723 67300.723 -18.05737 -18.05737 Loop time of 44.5465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.374 hours/ns, 22.448 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.742 | 43.742 | 43.742 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.54882 | 0.54882 | 0.54882 | 0.0 | 1.23 Other | | 0.102 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670234 ave 670234 max 670234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670234 Ave neighs/atom = 167.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13154.62 -13154.62 -13294.974 -13294.974 271.52444 271.52444 67300.723 67300.723 -18.05737 -18.05737 5000 -13147.675 -13147.675 -13289.598 -13289.598 274.56073 274.56073 67354.092 67354.092 -354.34069 -354.34069 Loop time of 41.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.621 hours/ns, 23.904 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.142 | 41.142 | 41.142 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5462 | 0.5462 | 0.5462 | 0.0 | 1.31 Other | | 0.04233 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669990 ave 669990 max 669990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669990 Ave neighs/atom = 167.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 277.024074058854, Press = 122.945478304764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13147.675 -13147.675 -13289.598 -13289.598 274.56073 274.56073 67354.092 67354.092 -354.34069 -354.34069 6000 -13153.639 -13153.639 -13293.435 -13293.435 270.4443 270.4443 67348.643 67348.643 -496.0133 -496.0133 Loop time of 41.3698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.088 ns/day, 11.492 hours/ns, 24.172 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.657 | 40.657 | 40.657 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19472 | 0.19472 | 0.19472 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43582 | 0.43582 | 0.43582 | 0.0 | 1.05 Other | | 0.0823 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668406 ave 668406 max 668406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668406 Ave neighs/atom = 167.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.996635143219, Press = -4.41604984708612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13153.639 -13153.639 -13293.435 -13293.435 270.4443 270.4443 67348.643 67348.643 -496.0133 -496.0133 7000 -13149.469 -13149.469 -13291.93 -13291.93 275.60214 275.60214 67384.791 67384.791 -700.80261 -700.80261 Loop time of 39.8462 on 1 procs for 1000 steps with 4000 atoms Performance: 2.168 ns/day, 11.068 hours/ns, 25.097 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.099 | 39.099 | 39.099 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51754 | 0.51754 | 0.51754 | 0.0 | 1.30 Other | | 0.08256 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668686 ave 668686 max 668686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668686 Ave neighs/atom = 167.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366903934673, Press = -9.82095285975901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13149.469 -13149.469 -13291.93 -13291.93 275.60214 275.60214 67384.791 67384.791 -700.80261 -700.80261 8000 -13156.505 -13156.505 -13292.187 -13292.187 262.48584 262.48584 67380.797 67380.797 -793.11444 -793.11444 Loop time of 39.54 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.983 hours/ns, 25.291 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.905 | 38.905 | 38.905 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42566 | 0.42566 | 0.42566 | 0.0 | 1.08 Other | | 0.07521 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667752 ave 667752 max 667752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667752 Ave neighs/atom = 166.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.717320940391, Press = -7.35401867494665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13156.505 -13156.505 -13292.187 -13292.187 262.48584 262.48584 67380.797 67380.797 -793.11444 -793.11444 9000 -13151.429 -13151.429 -13294.126 -13294.126 276.05779 276.05779 67367.31 67367.31 -715.3276 -715.3276 Loop time of 37.1348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.315 hours/ns, 26.929 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.512 | 36.512 | 36.512 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43584 | 0.43584 | 0.43584 | 0.0 | 1.17 Other | | 0.07231 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668052 ave 668052 max 668052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668052 Ave neighs/atom = 167.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.76132206379, Press = -5.48400216191612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13151.429 -13151.429 -13294.126 -13294.126 276.05779 276.05779 67367.31 67367.31 -715.3276 -715.3276 10000 -13144.726 -13144.726 -13287.402 -13287.402 276.01619 276.01619 67365.494 67365.494 -240.70326 -240.70326 Loop time of 38.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.721 hours/ns, 25.909 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.997 | 37.997 | 37.997 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093678 | 0.093678 | 0.093678 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.4636 | 0.4636 | 0.4636 | 0.0 | 1.20 Other | | 0.04195 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668858 ave 668858 max 668858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668858 Ave neighs/atom = 167.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.984278785322, Press = 0.21639671223968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13144.726 -13144.726 -13287.402 -13287.402 276.01619 276.01619 67365.494 67365.494 -240.70326 -240.70326 11000 -13151.816 -13151.816 -13290.341 -13290.341 267.98569 267.98569 67294.362 67294.362 232.2326 232.2326 Loop time of 37.9549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.543 hours/ns, 26.347 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.318 | 37.318 | 37.318 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13475 | 0.13475 | 0.13475 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48038 | 0.48038 | 0.48038 | 0.0 | 1.27 Other | | 0.02199 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667760 ave 667760 max 667760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667760 Ave neighs/atom = 166.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.264861354196, Press = 0.768184740914674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13151.816 -13151.816 -13290.341 -13290.341 267.98569 267.98569 67294.362 67294.362 232.2326 232.2326 12000 -13144.383 -13144.383 -13289.251 -13289.251 280.25685 280.25685 67277.153 67277.153 588.80261 588.80261 Loop time of 34.3024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.519 ns/day, 9.528 hours/ns, 29.152 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.832 | 33.832 | 33.832 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07391 | 0.07391 | 0.07391 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35396 | 0.35396 | 0.35396 | 0.0 | 1.03 Other | | 0.04202 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669176 ave 669176 max 669176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669176 Ave neighs/atom = 167.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.454286956958, Press = 1.82587286212166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13144.383 -13144.383 -13289.251 -13289.251 280.25685 280.25685 67277.153 67277.153 588.80261 588.80261 13000 -13150.975 -13150.975 -13293.048 -13293.048 274.85127 274.85127 67205.793 67205.793 1157.7536 1157.7536 Loop time of 32.4919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.026 hours/ns, 30.777 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.913 | 31.913 | 31.913 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40325 | 0.40325 | 0.40325 | 0.0 | 1.24 Other | | 0.04176 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669710 ave 669710 max 669710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669710 Ave neighs/atom = 167.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.552336525504, Press = 1.24157921157244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13150.975 -13150.975 -13293.048 -13293.048 274.85127 274.85127 67205.793 67205.793 1157.7536 1157.7536 14000 -13151.866 -13151.866 -13292.638 -13292.638 272.33289 272.33289 67241.593 67241.593 759.37217 759.37217 Loop time of 32.6712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.075 hours/ns, 30.608 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.1 | 32.1 | 32.1 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093888 | 0.093888 | 0.093888 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40546 | 0.40546 | 0.40546 | 0.0 | 1.24 Other | | 0.07205 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671526 ave 671526 max 671526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671526 Ave neighs/atom = 167.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.496796225632, Press = 1.41209815950026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13151.866 -13151.866 -13292.638 -13292.638 272.33289 272.33289 67241.593 67241.593 759.37217 759.37217 15000 -13149.409 -13149.409 -13291.902 -13291.902 275.66245 275.66245 67262.364 67262.364 579.24363 579.24363 Loop time of 32.6644 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.073 hours/ns, 30.614 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.213 | 32.213 | 32.213 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093987 | 0.093987 | 0.093987 | 0.0 | 0.29 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.33559 | 0.33559 | 0.33559 | 0.0 | 1.03 Other | | 0.02197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670038 ave 670038 max 670038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670038 Ave neighs/atom = 167.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.449181703745, Press = 1.09655363347285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13149.409 -13149.409 -13291.902 -13291.902 275.66245 275.66245 67262.364 67262.364 579.24363 579.24363 16000 -13147.277 -13147.277 -13290.722 -13290.722 277.50459 277.50459 67245.917 67245.917 819.21379 819.21379 Loop time of 31.7808 on 1 procs for 1000 steps with 4000 atoms Performance: 2.719 ns/day, 8.828 hours/ns, 31.466 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.268 | 31.268 | 31.268 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094384 | 0.094384 | 0.094384 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39577 | 0.39577 | 0.39577 | 0.0 | 1.25 Other | | 0.02232 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669708 ave 669708 max 669708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669708 Ave neighs/atom = 167.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.442011126279, Press = 1.56538217500631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13147.277 -13147.277 -13290.722 -13290.722 277.50459 277.50459 67245.917 67245.917 819.21379 819.21379 17000 -13149.831 -13149.831 -13292.11 -13292.11 275.24869 275.24869 67237.587 67237.587 909.82063 909.82063 Loop time of 33.0072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.169 hours/ns, 30.296 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.549 | 32.549 | 32.549 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073418 | 0.073418 | 0.073418 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30323 | 0.30323 | 0.30323 | 0.0 | 0.92 Other | | 0.08178 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669966 ave 669966 max 669966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669966 Ave neighs/atom = 167.492 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.426018104663, Press = 1.75742079993812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13149.831 -13149.831 -13292.11 -13292.11 275.24869 275.24869 67237.587 67237.587 909.82063 909.82063 18000 -13149.611 -13149.611 -13292.372 -13292.372 276.18039 276.18039 67254.658 67254.658 705.0429 705.0429 Loop time of 39.7247 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.035 hours/ns, 25.173 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.053 | 39.053 | 39.053 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49627 | 0.49627 | 0.49627 | 0.0 | 1.25 Other | | 0.0618 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670662 ave 670662 max 670662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670662 Ave neighs/atom = 167.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45384179882, Press = 1.5409534831803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13149.611 -13149.611 -13292.372 -13292.372 276.18039 276.18039 67254.658 67254.658 705.0429 705.0429 19000 -13150.767 -13150.767 -13290.367 -13290.367 270.06575 270.06575 67253.642 67253.642 769.72817 769.72817 Loop time of 40.0397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.122 hours/ns, 24.975 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.19 | 39.19 | 39.19 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13346 | 0.13346 | 0.13346 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58511 | 0.58511 | 0.58511 | 0.0 | 1.46 Other | | 0.1311 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670212 ave 670212 max 670212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670212 Ave neighs/atom = 167.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.369609338092, Press = 1.99799116454437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13150.767 -13150.767 -13290.367 -13290.367 270.06575 270.06575 67253.642 67253.642 769.72817 769.72817 20000 -13150.604 -13150.604 -13288.624 -13288.624 267.00806 267.00806 67270.602 67270.602 641.35651 641.35651 Loop time of 42.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.796 hours/ns, 23.548 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.736 | 41.736 | 41.736 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19386 | 0.19386 | 0.19386 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51502 | 0.51502 | 0.51502 | 0.0 | 1.21 Other | | 0.02194 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670090 ave 670090 max 670090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670090 Ave neighs/atom = 167.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.363561025961, Press = 1.15228960685593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13150.604 -13150.604 -13288.624 -13288.624 267.00806 267.00806 67270.602 67270.602 641.35651 641.35651 21000 -13153.658 -13153.658 -13294.124 -13294.124 271.74112 271.74112 67224.694 67224.694 868.08407 868.08407 Loop time of 41.5413 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.072 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.748 | 40.748 | 40.748 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59696 | 0.59696 | 0.59696 | 0.0 | 1.44 Other | | 0.04216 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669608 ave 669608 max 669608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669608 Ave neighs/atom = 167.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.344071298037, Press = 1.21197220571268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13153.658 -13153.658 -13294.124 -13294.124 271.74112 271.74112 67224.694 67224.694 868.08407 868.08407 22000 -13147.943 -13147.943 -13291.373 -13291.373 277.47459 277.47459 67269.664 67269.664 538.37032 538.37032 Loop time of 41.5919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.553 hours/ns, 24.043 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.943 | 40.943 | 40.943 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19337 | 0.19337 | 0.19337 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43295 | 0.43295 | 0.43295 | 0.0 | 1.04 Other | | 0.02207 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670840 ave 670840 max 670840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670840 Ave neighs/atom = 167.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376950157328, Press = 0.912427882889033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13147.943 -13147.943 -13291.373 -13291.373 277.47459 277.47459 67269.664 67269.664 538.37032 538.37032 23000 -13153.17 -13153.17 -13291.627 -13291.627 267.85442 267.85442 67268.142 67268.142 548.8407 548.8407 Loop time of 40.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.995 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.401 | 39.401 | 39.401 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43362 | 0.43362 | 0.43362 | 0.0 | 1.08 Other | | 0.04205 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669978 ave 669978 max 669978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669978 Ave neighs/atom = 167.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.433319236042, Press = 1.92824510093006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13153.17 -13153.17 -13291.627 -13291.627 267.85442 267.85442 67268.142 67268.142 548.8407 548.8407 24000 -13145.764 -13145.764 -13291.034 -13291.034 281.03447 281.03447 67304.415 67304.415 249.81378 249.81378 Loop time of 40.4435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.234 hours/ns, 24.726 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.895 | 39.895 | 39.895 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093384 | 0.093384 | 0.093384 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38262 | 0.38262 | 0.38262 | 0.0 | 0.95 Other | | 0.07198 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670250 ave 670250 max 670250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670250 Ave neighs/atom = 167.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.484388760238, Press = 2.69908438582687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13145.764 -13145.764 -13291.034 -13291.034 281.03447 281.03447 67304.415 67304.415 249.81378 249.81378 25000 -13151.867 -13151.867 -13293.625 -13293.625 274.24167 274.24167 67269.848 67269.848 360.95083 360.95083 Loop time of 40.7045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.307 hours/ns, 24.567 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.965 | 39.965 | 39.965 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09332 | 0.09332 | 0.09332 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.58389 | 0.58389 | 0.58389 | 0.0 | 1.43 Other | | 0.06188 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669418 ave 669418 max 669418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669418 Ave neighs/atom = 167.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.531610606313, Press = 1.74803302242643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13151.867 -13151.867 -13293.625 -13293.625 274.24167 274.24167 67269.848 67269.848 360.95083 360.95083 26000 -13152.515 -13152.515 -13295.066 -13295.066 275.77488 275.77488 67297.647 67297.647 30.676047 30.676047 Loop time of 40.5898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.275 hours/ns, 24.637 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.887 | 39.887 | 39.887 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5664 | 0.5664 | 0.5664 | 0.0 | 1.40 Other | | 0.02187 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669830 ave 669830 max 669830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669830 Ave neighs/atom = 167.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.546165946505, Press = 0.837571808963586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13152.515 -13152.515 -13295.066 -13295.066 275.77488 275.77488 67297.647 67297.647 30.676047 30.676047 27000 -13150.541 -13150.541 -13290.558 -13290.558 270.87174 270.87174 67329.121 67329.121 -123.3304 -123.3304 Loop time of 39.1432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.873 hours/ns, 25.547 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.614 | 38.614 | 38.614 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 0.80 Other | | 0.08318 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670140 ave 670140 max 670140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670140 Ave neighs/atom = 167.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.468487235756, Press = 0.941901402933556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13150.541 -13150.541 -13290.558 -13290.558 270.87174 270.87174 67329.121 67329.121 -123.3304 -123.3304 28000 -13151.79 -13151.79 -13295.646 -13295.646 278.29948 278.29948 67302.216 67302.216 -80.039232 -80.039232 Loop time of 39.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.862 hours/ns, 25.574 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.456 | 38.456 | 38.456 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41509 | 0.41509 | 0.41509 | 0.0 | 1.06 Other | | 0.08174 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668718 ave 668718 max 668718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668718 Ave neighs/atom = 167.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.468168630889, Press = 0.882832508168935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13151.79 -13151.79 -13295.646 -13295.646 278.29948 278.29948 67302.216 67302.216 -80.039232 -80.039232 29000 -13151.387 -13151.387 -13292.527 -13292.527 273.04535 273.04535 67248.589 67248.589 594.98649 594.98649 Loop time of 37.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.883 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.758 | 36.758 | 36.758 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09394 | 0.09394 | 0.09394 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32467 | 0.32467 | 0.32467 | 0.0 | 0.87 Other | | 0.02225 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669760 ave 669760 max 669760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669760 Ave neighs/atom = 167.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.503976392781, Press = 0.807301971430851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13151.387 -13151.387 -13292.527 -13292.527 273.04535 273.04535 67248.589 67248.589 594.98649 594.98649 30000 -13148.781 -13148.781 -13289.628 -13289.628 272.47933 272.47933 67226.399 67226.399 1124.848 1124.848 Loop time of 36.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.057 hours/ns, 27.619 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.738 | 35.738 | 35.738 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09341 | 0.09341 | 0.09341 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33353 | 0.33353 | 0.33353 | 0.0 | 0.92 Other | | 0.04187 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670164 ave 670164 max 670164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670164 Ave neighs/atom = 167.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.537983660018, Press = 0.753536947968527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13148.781 -13148.781 -13289.628 -13289.628 272.47933 272.47933 67226.399 67226.399 1124.848 1124.848 31000 -13154.801 -13154.801 -13294.518 -13294.518 270.29157 270.29157 67203.994 67203.994 1054.8171 1054.8171 Loop time of 35.4943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.860 hours/ns, 28.174 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.827 | 34.827 | 34.827 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1931 | 0.1931 | 0.1931 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41284 | 0.41284 | 0.41284 | 0.0 | 1.16 Other | | 0.06178 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670028 ave 670028 max 670028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670028 Ave neighs/atom = 167.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.488828757933, Press = 0.760250350264419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13154.801 -13154.801 -13294.518 -13294.518 270.29157 270.29157 67203.994 67203.994 1054.8171 1054.8171 32000 -13149.328 -13149.328 -13291.164 -13291.164 274.39034 274.39034 67223.085 67223.085 1055.2849 1055.2849 Loop time of 33.138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.205 hours/ns, 30.177 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.597 | 32.597 | 32.597 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093507 | 0.093507 | 0.093507 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38513 | 0.38513 | 0.38513 | 0.0 | 1.16 Other | | 0.06193 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670964 ave 670964 max 670964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670964 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.437485782156, Press = 0.874807279095015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13149.328 -13149.328 -13291.164 -13291.164 274.39034 274.39034 67223.085 67223.085 1055.2849 1055.2849 33000 -13154.305 -13154.305 -13295.376 -13295.376 272.91162 272.91162 67267.406 67267.406 351.31675 351.31675 Loop time of 34.1026 on 1 procs for 1000 steps with 4000 atoms Performance: 2.534 ns/day, 9.473 hours/ns, 29.323 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.533 | 33.533 | 33.533 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093825 | 0.093825 | 0.093825 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39391 | 0.39391 | 0.39391 | 0.0 | 1.16 Other | | 0.08222 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670290 ave 670290 max 670290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670290 Ave neighs/atom = 167.572 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.375304401925, Press = 0.447007937034265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13154.305 -13154.305 -13295.376 -13295.376 272.91162 272.91162 67267.406 67267.406 351.31675 351.31675 34000 -13149.84 -13149.84 -13292.783 -13292.783 276.53323 276.53323 67294.986 67294.986 163.73216 163.73216 Loop time of 38.313 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.642 hours/ns, 26.101 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.604 | 37.604 | 37.604 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19399 | 0.19399 | 0.19399 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47311 | 0.47311 | 0.47311 | 0.0 | 1.23 Other | | 0.04209 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670918 ave 670918 max 670918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670918 Ave neighs/atom = 167.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.363977335885, Press = 0.0509292643242937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13149.84 -13149.84 -13292.783 -13292.783 276.53323 276.53323 67294.986 67294.986 163.73216 163.73216 35000 -13152.524 -13152.524 -13292.663 -13292.663 271.10912 271.10912 67277.269 67277.269 310.97416 310.97416 Loop time of 39.6994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.028 hours/ns, 25.189 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.896 | 38.896 | 38.896 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18444 | 0.18444 | 0.18444 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59679 | 0.59679 | 0.59679 | 0.0 | 1.50 Other | | 0.0221 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669508 ave 669508 max 669508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669508 Ave neighs/atom = 167.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.380649612731, Press = -0.0894854311857697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13152.524 -13152.524 -13292.663 -13292.663 271.10912 271.10912 67277.269 67277.269 310.97416 310.97416 36000 -13143.938 -13143.938 -13288.835 -13288.835 280.31168 280.31168 67336.879 67336.879 -10.981523 -10.981523 Loop time of 36.4381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.122 hours/ns, 27.444 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.797 | 35.797 | 35.797 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40467 | 0.40467 | 0.40467 | 0.0 | 1.11 Other | | 0.08205 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670218 ave 670218 max 670218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670218 Ave neighs/atom = 167.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.401721377109, Press = 0.19902513869021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13143.938 -13143.938 -13288.835 -13288.835 280.31168 280.31168 67336.879 67336.879 -10.981523 -10.981523 37000 -13150.859 -13150.859 -13291.892 -13291.892 272.83751 272.83751 67257.842 67257.842 629.07536 629.07536 Loop time of 33.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.425 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.444 | 33.444 | 33.444 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20422 | 0.20422 | 0.20422 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31455 | 0.31455 | 0.31455 | 0.0 | 0.93 Other | | 0.02228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668288 ave 668288 max 668288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668288 Ave neighs/atom = 167.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.391199674557, Press = 0.627923638956626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13150.859 -13150.859 -13291.892 -13291.892 272.83751 272.83751 67257.842 67257.842 629.07536 629.07536 38000 -13151.474 -13151.474 -13293.057 -13293.057 273.903 273.903 67237.036 67237.036 801.07412 801.07412 Loop time of 32.8993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.139 hours/ns, 30.396 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.421 | 32.421 | 32.421 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094757 | 0.094757 | 0.094757 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33475 | 0.33475 | 0.33475 | 0.0 | 1.02 Other | | 0.04838 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669648 ave 669648 max 669648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669648 Ave neighs/atom = 167.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408248572795, Press = 0.49660074992438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13151.474 -13151.474 -13293.057 -13293.057 273.903 273.903 67237.036 67237.036 801.07412 801.07412 39000 -13150.401 -13150.401 -13293.053 -13293.053 275.97066 275.97066 67206.454 67206.454 1198.1423 1198.1423 Loop time of 36.6263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.174 hours/ns, 27.303 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.988 | 35.988 | 35.988 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.44857 | 0.44857 | 0.44857 | 0.0 | 1.22 Other | | 0.04222 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670218 ave 670218 max 670218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670218 Ave neighs/atom = 167.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.402621152719, Press = 0.86765768106897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13150.401 -13150.401 -13293.053 -13293.053 275.97066 275.97066 67206.454 67206.454 1198.1423 1198.1423 40000 -13150.993 -13150.993 -13291.641 -13291.641 272.09343 272.09343 67217.174 67217.174 1043.3202 1043.3202 Loop time of 39.0329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.214 ns/day, 10.842 hours/ns, 25.619 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.343 | 38.343 | 38.343 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15453 | 0.15453 | 0.15453 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43321 | 0.43321 | 0.43321 | 0.0 | 1.11 Other | | 0.1026 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670596 ave 670596 max 670596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670596 Ave neighs/atom = 167.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.401736726421, Press = 0.822567353063735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13150.993 -13150.993 -13291.641 -13291.641 272.09343 272.09343 67217.174 67217.174 1043.3202 1043.3202 41000 -13148.917 -13148.917 -13292.012 -13292.012 276.82838 276.82838 67289.718 67289.718 294.78541 294.78541 Loop time of 39.741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.174 ns/day, 11.039 hours/ns, 25.163 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.138 | 39.138 | 39.138 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094961 | 0.094961 | 0.094961 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42516 | 0.42516 | 0.42516 | 0.0 | 1.07 Other | | 0.08278 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670578 ave 670578 max 670578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670578 Ave neighs/atom = 167.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.381474702977, Press = 0.768221895327268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13148.917 -13148.917 -13292.012 -13292.012 276.82838 276.82838 67289.718 67289.718 294.78541 294.78541 42000 -13150.894 -13150.894 -13289.888 -13289.888 268.89369 268.89369 67319.349 67319.349 12.777946 12.777946 Loop time of 39.6846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.024 hours/ns, 25.199 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.024 | 39.024 | 39.024 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40343 | 0.40343 | 0.40343 | 0.0 | 1.02 Other | | 0.1025 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669474 ave 669474 max 669474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669474 Ave neighs/atom = 167.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.389417972101, Press = 0.437330254106217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13150.894 -13150.894 -13289.888 -13289.888 268.89369 268.89369 67319.349 67319.349 12.777946 12.777946 43000 -13156.138 -13156.138 -13293.143 -13293.143 265.04554 265.04554 67310.597 67310.597 -114.88804 -114.88804 Loop time of 39.6395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.180 ns/day, 11.011 hours/ns, 25.227 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.817 | 38.817 | 38.817 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16485 | 0.16485 | 0.16485 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5147 | 0.5147 | 0.5147 | 0.0 | 1.30 Other | | 0.1429 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668888 ave 668888 max 668888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668888 Ave neighs/atom = 167.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.325688121736, Press = 0.619574293413257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13156.138 -13156.138 -13293.143 -13293.143 265.04554 265.04554 67310.597 67310.597 -114.88804 -114.88804 44000 -13150.662 -13150.662 -13288.803 -13288.803 267.24328 267.24328 67322.686 67322.686 10.479437 10.479437 Loop time of 39.8743 on 1 procs for 1000 steps with 4000 atoms Performance: 2.167 ns/day, 11.076 hours/ns, 25.079 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.232 | 39.232 | 39.232 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18522 | 0.18522 | 0.18522 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39417 | 0.39417 | 0.39417 | 0.0 | 0.99 Other | | 0.06251 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669394 ave 669394 max 669394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669394 Ave neighs/atom = 167.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.33112829362, Press = 0.895603769528742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13150.662 -13150.662 -13288.803 -13288.803 267.24328 267.24328 67322.686 67322.686 10.479437 10.479437 45000 -13149.371 -13149.371 -13292.104 -13292.104 276.12647 276.12647 67338.679 67338.679 -236.67715 -236.67715 Loop time of 38.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.945 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.903 | 37.903 | 37.903 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1742 | 0.1742 | 0.1742 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39396 | 0.39396 | 0.39396 | 0.0 | 1.02 Other | | 0.07156 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668742 ave 668742 max 668742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668742 Ave neighs/atom = 167.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.333753996809, Press = 1.47155582930935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13149.371 -13149.371 -13292.104 -13292.104 276.12647 276.12647 67338.679 67338.679 -236.67715 -236.67715 46000 -13152.266 -13152.266 -13294.586 -13294.586 275.32905 275.32905 67321.113 67321.113 -229.28386 -229.28386 Loop time of 36.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.349 ns/day, 10.216 hours/ns, 27.191 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.097 | 36.097 | 36.097 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13512 | 0.13512 | 0.13512 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46181 | 0.46181 | 0.46181 | 0.0 | 1.26 Other | | 0.08271 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668746 ave 668746 max 668746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668746 Ave neighs/atom = 167.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.377522102018, Press = 0.900716709064478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13152.266 -13152.266 -13294.586 -13294.586 275.32905 275.32905 67321.113 67321.113 -229.28386 -229.28386 47000 -13147.783 -13147.783 -13286.702 -13286.702 268.74766 268.74766 67336.838 67336.838 10.30149 10.30149 Loop time of 33.5726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.326 hours/ns, 29.786 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.982 | 32.982 | 32.982 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37307 | 0.37307 | 0.37307 | 0.0 | 1.11 Other | | 0.1027 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669586 ave 669586 max 669586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669586 Ave neighs/atom = 167.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37444185226, Press = 0.862118691723379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13147.783 -13147.783 -13286.702 -13286.702 268.74766 268.74766 67336.838 67336.838 10.30149 10.30149 48000 -13148.114 -13148.114 -13291.447 -13291.447 277.28733 277.28733 67352.836 67352.836 -335.85839 -335.85839 Loop time of 35.0836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.463 ns/day, 9.745 hours/ns, 28.503 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.524 | 34.524 | 34.524 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074373 | 0.074373 | 0.074373 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38283 | 0.38283 | 0.38283 | 0.0 | 1.09 Other | | 0.1025 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668296 ave 668296 max 668296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668296 Ave neighs/atom = 167.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387115420321, Press = 0.557414820496673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13148.114 -13148.114 -13291.447 -13291.447 277.28733 277.28733 67352.836 67352.836 -335.85839 -335.85839 49000 -13148.436 -13148.436 -13290.902 -13290.902 275.60925 275.60925 67308.626 67308.626 115.06426 115.06426 Loop time of 33.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.765 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.955 | 32.955 | 32.955 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095154 | 0.095154 | 0.095154 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47352 | 0.47352 | 0.47352 | 0.0 | 1.41 Other | | 0.07261 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668752 ave 668752 max 668752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668752 Ave neighs/atom = 167.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.386897427396, Press = 0.424950932053763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13148.436 -13148.436 -13290.902 -13290.902 275.60925 275.60925 67308.626 67308.626 115.06426 115.06426 50000 -13148.168 -13148.168 -13290.026 -13290.026 274.43544 274.43544 67298.675 67298.675 300.62168 300.62168 Loop time of 32.5734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.652 ns/day, 9.048 hours/ns, 30.700 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.183 | 32.183 | 32.183 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23332 | 0.23332 | 0.23332 | 0.0 | 0.72 Other | | 0.04233 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669660 ave 669660 max 669660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669660 Ave neighs/atom = 167.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411236842478, Press = 0.372027764095164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13148.168 -13148.168 -13290.026 -13290.026 274.43544 274.43544 67298.675 67298.675 300.62168 300.62168 51000 -13155.687 -13155.687 -13294.609 -13294.609 268.75526 268.75526 67252.597 67252.597 504.34007 504.34007 Loop time of 32.9515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.153 hours/ns, 30.348 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.502 | 32.502 | 32.502 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094815 | 0.094815 | 0.094815 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33248 | 0.33248 | 0.33248 | 0.0 | 1.01 Other | | 0.02229 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669208 ave 669208 max 669208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669208 Ave neighs/atom = 167.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376575135623, Press = 1.16539614119462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13155.687 -13155.687 -13294.609 -13294.609 268.75526 268.75526 67252.597 67252.597 504.34007 504.34007 52000 -13152.621 -13152.621 -13292.529 -13292.529 270.66095 270.66095 67288.235 67288.235 171.89854 171.89854 Loop time of 31.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.699 hours/ns, 31.934 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.864 | 30.864 | 30.864 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055158 | 0.055158 | 0.055158 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33298 | 0.33298 | 0.33298 | 0.0 | 1.06 Other | | 0.06269 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670220 ave 670220 max 670220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670220 Ave neighs/atom = 167.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367168090183, Press = 0.975404025511094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13152.621 -13152.621 -13292.529 -13292.529 270.66095 270.66095 67288.235 67288.235 171.89854 171.89854 53000 -13147.485 -13147.485 -13291.537 -13291.537 278.67905 278.67905 67309.351 67309.351 73.593498 73.593498 Loop time of 28.785 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.996 hours/ns, 34.740 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.356 | 28.356 | 28.356 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07424 | 0.07424 | 0.07424 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31241 | 0.31241 | 0.31241 | 0.0 | 1.09 Other | | 0.04278 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669798 ave 669798 max 669798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669798 Ave neighs/atom = 167.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37010186065, Press = 0.560775855367089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13147.485 -13147.485 -13291.537 -13291.537 278.67905 278.67905 67309.351 67309.351 73.593498 73.593498 54000 -13152.336 -13152.336 -13292.01 -13292.01 270.2089 270.2089 67319.934 67319.934 -132.39129 -132.39129 Loop time of 31.014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.243 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.532 | 30.532 | 30.532 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095508 | 0.095508 | 0.095508 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36421 | 0.36421 | 0.36421 | 0.0 | 1.17 Other | | 0.02261 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669374 ave 669374 max 669374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669374 Ave neighs/atom = 167.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.400690380716, Press = 0.357665333765841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13152.336 -13152.336 -13292.01 -13292.01 270.2089 270.2089 67319.934 67319.934 -132.39129 -132.39129 55000 -13145.843 -13145.843 -13289.998 -13289.998 278.87863 278.87863 67341.812 67341.812 -238.68017 -238.68017 Loop time of 29.8241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.897 ns/day, 8.284 hours/ns, 33.530 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.326 | 29.326 | 29.326 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11458 | 0.11458 | 0.11458 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 1.15 Other | | 0.0423 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669952 ave 669952 max 669952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669952 Ave neighs/atom = 167.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.420415903954, Press = 0.169201514915443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13145.843 -13145.843 -13289.998 -13289.998 278.87863 278.87863 67341.812 67341.812 -238.68017 -238.68017 56000 -13149.897 -13149.897 -13289.716 -13289.716 270.48965 270.48965 67283.299 67283.299 396.01282 396.01282 Loop time of 28.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.026 hours/ns, 34.611 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.523 | 28.523 | 28.523 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074183 | 0.074183 | 0.074183 | 0.0 | 0.26 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.94 Other | | 0.02233 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668568 ave 668568 max 668568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668568 Ave neighs/atom = 167.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.406726080704, Press = 0.1711102709079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13149.897 -13149.897 -13289.716 -13289.716 270.48965 270.48965 67283.299 67283.299 396.01282 396.01282 57000 -13155.892 -13155.892 -13295.865 -13295.865 270.78631 270.78631 67217.221 67217.221 774.2241 774.2241 Loop time of 30.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.383 hours/ns, 33.135 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.649 | 29.649 | 29.649 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13498 | 0.13498 | 0.13498 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37347 | 0.37347 | 0.37347 | 0.0 | 1.24 Other | | 0.02251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669190 ave 669190 max 669190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669190 Ave neighs/atom = 167.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.381537452073, Press = 0.344075949912538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13155.892 -13155.892 -13295.865 -13295.865 270.78631 270.78631 67217.221 67217.221 774.2241 774.2241 58000 -13148.448 -13148.448 -13292.882 -13292.882 279.41817 279.41817 67227.754 67227.754 1029.1415 1029.1415 Loop time of 26.3417 on 1 procs for 1000 steps with 4000 atoms Performance: 3.280 ns/day, 7.317 hours/ns, 37.963 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.671 | 25.671 | 25.671 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49282 | 0.49282 | 0.49282 | 0.0 | 1.87 Other | | 0.04253 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671118 ave 671118 max 671118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671118 Ave neighs/atom = 167.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362123403022, Press = 0.692972467728646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13148.448 -13148.448 -13292.882 -13292.882 279.41817 279.41817 67227.754 67227.754 1029.1415 1029.1415 59000 -13153.289 -13153.289 -13291.668 -13291.668 267.7028 267.7028 67243.715 67243.715 841.42935 841.42935 Loop time of 30.85 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.569 hours/ns, 32.415 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.42 | 30.42 | 30.42 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094724 | 0.094724 | 0.094724 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31263 | 0.31263 | 0.31263 | 0.0 | 1.01 Other | | 0.02231 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670636 ave 670636 max 670636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670636 Ave neighs/atom = 167.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.369580557987, Press = 0.64529159387542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13153.289 -13153.289 -13291.668 -13291.668 267.7028 267.7028 67243.715 67243.715 841.42935 841.42935 60000 -13155.605 -13155.605 -13293.943 -13293.943 267.6246 267.6246 67263.832 67263.832 457.48304 457.48304 Loop time of 28.8639 on 1 procs for 1000 steps with 4000 atoms Performance: 2.993 ns/day, 8.018 hours/ns, 34.645 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.434 | 28.434 | 28.434 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074722 | 0.074722 | 0.074722 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33302 | 0.33302 | 0.33302 | 0.0 | 1.15 Other | | 0.02214 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670110 ave 670110 max 670110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670110 Ave neighs/atom = 167.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.365103434069, Press = 0.306114558434169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13155.605 -13155.605 -13293.943 -13293.943 267.6246 267.6246 67263.832 67263.832 457.48304 457.48304 61000 -13149.337 -13149.337 -13292.53 -13292.53 277.01802 277.01802 67255.691 67255.691 631.08626 631.08626 Loop time of 30.6629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.613 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.053 | 30.053 | 30.053 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1146 | 0.1146 | 0.1146 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43306 | 0.43306 | 0.43306 | 0.0 | 1.41 Other | | 0.0623 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670152 ave 670152 max 670152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670152 Ave neighs/atom = 167.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.323546982915, Press = 0.238139289055444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13149.337 -13149.337 -13292.53 -13292.53 277.01802 277.01802 67255.691 67255.691 631.08626 631.08626 62000 -13153.202 -13153.202 -13294.17 -13294.17 272.71262 272.71262 67288.075 67288.075 175.67043 175.67043 Loop time of 28.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 3.016 ns/day, 7.957 hours/ns, 34.911 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.104 | 28.104 | 28.104 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17473 | 0.17473 | 0.17473 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32312 | 0.32312 | 0.32312 | 0.0 | 1.13 Other | | 0.04242 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670200 ave 670200 max 670200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670200 Ave neighs/atom = 167.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67314.2750708715 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0