# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000368356705*${_u_distance} variable latticeconst_converted equal 3.520000368356705*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000036835671 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000472069 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2216922624 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*1*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2216922624*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2216922624 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.222 43614.222 3457.8384 3457.8384 1000 -17502.391 -17502.391 -17650.858 -17650.858 287.21912 287.21912 44117.93 44117.93 727.67224 727.67224 Loop time of 35.092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.748 hours/ns, 28.497 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 | 34.468 | 34.468 | 34.468 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18614 | 0.18614 | 0.18614 | 0.0 | 0.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39576 | 0.39576 | 0.39576 | 0.0 | 1.13 Other | | 0.04153 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17502.391 -17502.391 -17650.858 -17650.858 287.21912 287.21912 44117.93 44117.93 727.67224 727.67224 2000 -17516.169 -17516.169 -17658.762 -17658.762 275.85502 275.85502 44102.515 44102.515 229.31036 229.31036 Loop time of 37.3124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.365 hours/ns, 26.801 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.72 | 36.72 | 36.72 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43836 | 0.43836 | 0.43836 | 0.0 | 1.17 Other | | 0.02152 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698178 ave 698178 max 698178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698178 Ave neighs/atom = 174.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17516.169 -17516.169 -17658.762 -17658.762 275.85502 275.85502 44102.515 44102.515 229.31036 229.31036 3000 -17509.907 -17509.907 -17650.587 -17650.587 272.15389 272.15389 44121.588 44121.588 475.71422 475.71422 Loop time of 36.7691 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.214 hours/ns, 27.197 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.178 | 36.178 | 36.178 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19222 | 0.19222 | 0.19222 | 0.0 | 0.52 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.33702 | 0.33702 | 0.33702 | 0.0 | 0.92 Other | | 0.06148 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698490 ave 698490 max 698490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698490 Ave neighs/atom = 174.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17509.907 -17509.907 -17650.587 -17650.587 272.15389 272.15389 44121.588 44121.588 475.71422 475.71422 4000 -17513.295 -17513.295 -17649.986 -17649.986 264.43918 264.43918 44112.309 44112.309 847.7024 847.7024 Loop time of 36.671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.356 ns/day, 10.186 hours/ns, 27.270 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.039 | 36.039 | 36.039 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1323 | 0.1323 | 0.1323 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47854 | 0.47854 | 0.47854 | 0.0 | 1.30 Other | | 0.02132 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698242 ave 698242 max 698242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698242 Ave neighs/atom = 174.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.295 -17513.295 -17649.986 -17649.986 264.43918 264.43918 44112.309 44112.309 847.7024 847.7024 5000 -17510.588 -17510.588 -17653.08 -17653.08 275.6599 275.6599 44155.917 44155.917 -1117.2443 -1117.2443 Loop time of 33.8978 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.416 hours/ns, 29.500 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.275 | 33.275 | 33.275 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38892 | 0.38892 | 0.38892 | 0.0 | 1.15 Other | | 0.082 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697902 ave 697902 max 697902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697902 Ave neighs/atom = 174.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.556264944853, Press = 632.487113505417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17510.588 -17510.588 -17653.08 -17653.08 275.6599 275.6599 44155.917 44155.917 -1117.2443 -1117.2443 6000 -17512.053 -17512.053 -17651.669 -17651.669 270.09571 270.09571 44157.364 44157.364 -1047.5399 -1047.5399 Loop time of 35.7869 on 1 procs for 1000 steps with 4000 atoms Performance: 2.414 ns/day, 9.941 hours/ns, 27.943 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.04 | 35.04 | 35.04 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55314 | 0.55314 | 0.55314 | 0.0 | 1.55 Other | | 0.04135 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698106 ave 698106 max 698106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698106 Ave neighs/atom = 174.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.783167030288, Press = 73.5160305064664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.053 -17512.053 -17651.669 -17651.669 270.09571 270.09571 44157.364 44157.364 -1047.5399 -1047.5399 7000 -17512.673 -17512.673 -17655.941 -17655.941 277.16214 277.16214 44177.084 44177.084 -2277.3752 -2277.3752 Loop time of 36.035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.010 hours/ns, 27.751 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.303 | 35.303 | 35.303 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19209 | 0.19209 | 0.19209 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45839 | 0.45839 | 0.45839 | 0.0 | 1.27 Other | | 0.08164 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697740 ave 697740 max 697740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697740 Ave neighs/atom = 174.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.248398474213, Press = 17.7144351916036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17512.673 -17512.673 -17655.941 -17655.941 277.16214 277.16214 44177.084 44177.084 -2277.3752 -2277.3752 8000 -17509.792 -17509.792 -17651.862 -17651.862 274.84518 274.84518 44178.745 44178.745 -1764.9405 -1764.9405 Loop time of 33.3237 on 1 procs for 1000 steps with 4000 atoms Performance: 2.593 ns/day, 9.257 hours/ns, 30.009 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.736 | 32.736 | 32.736 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37476 | 0.37476 | 0.37476 | 0.0 | 1.12 Other | | 0.06126 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697952 ave 697952 max 697952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697952 Ave neighs/atom = 174.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.047619811503, Press = 10.2949766754958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17509.792 -17509.792 -17651.862 -17651.862 274.84518 274.84518 44178.745 44178.745 -1764.9405 -1764.9405 9000 -17514.506 -17514.506 -17653.973 -17653.973 269.80852 269.80852 44146.762 44146.762 -823.37499 -823.37499 Loop time of 34.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.516 ns/day, 9.541 hours/ns, 29.115 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.742 | 33.742 | 33.742 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37113 | 0.37113 | 0.37113 | 0.0 | 1.08 Other | | 0.0814 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697480 ave 697480 max 697480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697480 Ave neighs/atom = 174.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.7562281416, Press = 6.46866823310646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17514.506 -17514.506 -17653.973 -17653.973 269.80852 269.80852 44146.762 44146.762 -823.37499 -823.37499 10000 -17509.239 -17509.239 -17652.037 -17652.037 276.25257 276.25257 44146.814 44146.814 -533.08144 -533.08144 Loop time of 34.0034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.541 ns/day, 9.445 hours/ns, 29.409 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.543 | 33.543 | 33.543 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.33 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22669 | 0.22669 | 0.22669 | 0.0 | 0.67 Other | | 0.1216 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697784 ave 697784 max 697784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697784 Ave neighs/atom = 174.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.924699714444, Press = 5.88005707421496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17509.239 -17509.239 -17652.037 -17652.037 276.25257 276.25257 44146.814 44146.814 -533.08144 -533.08144 11000 -17515.291 -17515.291 -17653.387 -17653.387 267.15626 267.15626 44146.227 44146.227 -817.20582 -817.20582 Loop time of 31.4243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.729 hours/ns, 31.823 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.864 | 30.864 | 30.864 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074732 | 0.074732 | 0.074732 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38571 | 0.38571 | 0.38571 | 0.0 | 1.23 Other | | 0.09956 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697638 ave 697638 max 697638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697638 Ave neighs/atom = 174.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.769701109752, Press = -2.82463839167083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17515.291 -17515.291 -17653.387 -17653.387 267.15626 267.15626 44146.227 44146.227 -817.20582 -817.20582 12000 -17510.72 -17510.72 -17649.929 -17649.929 269.30936 269.30936 44156.702 44156.702 -739.59328 -739.59328 Loop time of 30.975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.284 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.393 | 30.393 | 30.393 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19348 | 0.19348 | 0.19348 | 0.0 | 0.62 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32646 | 0.32646 | 0.32646 | 0.0 | 1.05 Other | | 0.06164 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697836 ave 697836 max 697836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697836 Ave neighs/atom = 174.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.635802391616, Press = -2.15714278716862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17510.72 -17510.72 -17649.929 -17649.929 269.30936 269.30936 44156.702 44156.702 -739.59328 -739.59328 13000 -17511.919 -17511.919 -17652.67 -17652.67 272.29279 272.29279 44135.123 44135.123 -337.30356 -337.30356 Loop time of 29.4601 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.183 hours/ns, 33.944 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.961 | 28.961 | 28.961 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072077 | 0.072077 | 0.072077 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36544 | 0.36544 | 0.36544 | 0.0 | 1.24 Other | | 0.0612 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697674 ave 697674 max 697674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697674 Ave neighs/atom = 174.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.865379742622, Press = 1.73846223258693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17511.919 -17511.919 -17652.67 -17652.67 272.29279 272.29279 44135.123 44135.123 -337.30356 -337.30356 14000 -17509.551 -17509.551 -17651.161 -17651.161 273.95367 273.95367 44118.497 44118.497 574.94471 574.94471 Loop time of 29.4698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.932 ns/day, 8.186 hours/ns, 33.933 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.042 | 29.042 | 29.042 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078673 | 0.078673 | 0.078673 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32752 | 0.32752 | 0.32752 | 0.0 | 1.11 Other | | 0.02169 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698380 ave 698380 max 698380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698380 Ave neighs/atom = 174.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.864252078958, Press = 2.75699568021926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17509.551 -17509.551 -17651.161 -17651.161 273.95367 273.95367 44118.497 44118.497 574.94471 574.94471 15000 -17515.788 -17515.788 -17656.646 -17656.646 272.49947 272.49947 44133.288 44133.288 -640.39388 -640.39388 Loop time of 28.0198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.084 ns/day, 7.783 hours/ns, 35.689 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.574 | 27.574 | 27.574 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091702 | 0.091702 | 0.091702 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29281 | 0.29281 | 0.29281 | 0.0 | 1.05 Other | | 0.06133 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697924 ave 697924 max 697924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697924 Ave neighs/atom = 174.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.777104730554, Press = 3.56499170080708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17515.788 -17515.788 -17656.646 -17656.646 272.49947 272.49947 44133.288 44133.288 -640.39388 -640.39388 16000 -17510.92 -17510.92 -17651.727 -17651.727 272.39967 272.39967 44122.57 44122.57 366.69227 366.69227 Loop time of 29.4789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.923 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.972 | 28.972 | 28.972 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092415 | 0.092415 | 0.092415 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37372 | 0.37372 | 0.37372 | 0.0 | 1.27 Other | | 0.04125 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698450 ave 698450 max 698450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698450 Ave neighs/atom = 174.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.729061528745, Press = 0.279520210103928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17510.92 -17510.92 -17651.727 -17651.727 272.39967 272.39967 44122.57 44122.57 366.69227 366.69227 17000 -17514.865 -17514.865 -17654.162 -17654.162 269.47885 269.47885 44065.245 44065.245 2226.5535 2226.5535 Loop time of 29.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 2.938 ns/day, 8.170 hours/ns, 34.000 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.916 | 28.916 | 28.916 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36226 | 0.36226 | 0.36226 | 0.0 | 1.23 Other | | 0.02115 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698096 ave 698096 max 698096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698096 Ave neighs/atom = 174.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.685010140554, Press = -0.833194246886696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17514.865 -17514.865 -17654.162 -17654.162 269.47885 269.47885 44065.245 44065.245 2226.5535 2226.5535 18000 -17509.43 -17509.43 -17650.849 -17650.849 273.5847 273.5847 44071.162 44071.162 2379.2068 2379.2068 Loop time of 29.5486 on 1 procs for 1000 steps with 4000 atoms Performance: 2.924 ns/day, 8.208 hours/ns, 33.843 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.921 | 28.921 | 28.921 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09305 | 0.09305 | 0.09305 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47348 | 0.47348 | 0.47348 | 0.0 | 1.60 Other | | 0.06144 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698674 ave 698674 max 698674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698674 Ave neighs/atom = 174.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.700333876401, Press = 1.82747717918678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17509.43 -17509.43 -17650.849 -17650.849 273.5847 273.5847 44071.162 44071.162 2379.2068 2379.2068 19000 -17512.663 -17512.663 -17655.434 -17655.434 276.19954 276.19954 44099.604 44099.604 838.79756 838.79756 Loop time of 28.819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.005 hours/ns, 34.699 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.339 | 28.339 | 28.339 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091818 | 0.091818 | 0.091818 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35671 | 0.35671 | 0.35671 | 0.0 | 1.24 Other | | 0.03136 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698514 ave 698514 max 698514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698514 Ave neighs/atom = 174.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.743275662831, Press = 3.42998773744059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17512.663 -17512.663 -17655.434 -17655.434 276.19954 276.19954 44099.604 44099.604 838.79756 838.79756 20000 -17510.621 -17510.621 -17652.935 -17652.935 275.31627 275.31627 44116.852 44116.852 518.17716 518.17716 Loop time of 28.5979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.944 hours/ns, 34.968 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.158 | 28.158 | 28.158 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27678 | 0.27678 | 0.27678 | 0.0 | 0.97 Other | | 0.05107 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698718 ave 698718 max 698718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698718 Ave neighs/atom = 174.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.899848483498, Press = 4.17893433138842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17510.621 -17510.621 -17652.935 -17652.935 275.31627 275.31627 44116.852 44116.852 518.17716 518.17716 21000 -17513.106 -17513.106 -17656.081 -17656.081 276.59454 276.59454 44093.999 44093.999 1002.5091 1002.5091 Loop time of 32.9465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.152 hours/ns, 30.352 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.339 | 32.339 | 32.339 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40348 | 0.40348 | 0.40348 | 0.0 | 1.22 Other | | 0.05136 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697928 ave 697928 max 697928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697928 Ave neighs/atom = 174.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.892593565454, Press = 5.60975457334566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17513.106 -17513.106 -17656.081 -17656.081 276.59454 276.59454 44093.999 44093.999 1002.5091 1002.5091 22000 -17515.223 -17515.223 -17655.596 -17655.596 271.56212 271.56212 44128.525 44128.525 -375.86774 -375.86774 Loop time of 34.275 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.521 hours/ns, 29.176 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.561 | 33.561 | 33.561 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17099 | 0.17099 | 0.17099 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48184 | 0.48184 | 0.48184 | 0.0 | 1.41 Other | | 0.06139 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698340 ave 698340 max 698340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698340 Ave neighs/atom = 174.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863869190332, Press = 5.80163880906962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17515.223 -17515.223 -17655.596 -17655.596 271.56212 271.56212 44128.525 44128.525 -375.86774 -375.86774 23000 -17511.547 -17511.547 -17653.153 -17653.153 273.94554 273.94554 44177.522 44177.522 -1949.1245 -1949.1245 Loop time of 34.7343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.648 hours/ns, 28.790 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.207 | 34.207 | 34.207 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092633 | 0.092633 | 0.092633 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37416 | 0.37416 | 0.37416 | 0.0 | 1.08 Other | | 0.06035 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698358 ave 698358 max 698358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698358 Ave neighs/atom = 174.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.804817514341, Press = 4.98838693740553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17511.547 -17511.547 -17653.153 -17653.153 273.94554 273.94554 44177.522 44177.522 -1949.1245 -1949.1245 24000 -17513.596 -17513.596 -17652.153 -17652.153 268.04775 268.04775 44158.675 44158.675 -1194.3781 -1194.3781 Loop time of 34.5063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.504 ns/day, 9.585 hours/ns, 28.980 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.847 | 33.847 | 33.847 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40467 | 0.40467 | 0.40467 | 0.0 | 1.17 Other | | 0.1017 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697796 ave 697796 max 697796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697796 Ave neighs/atom = 174.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.819073195589, Press = 3.96390333454267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17513.596 -17513.596 -17652.153 -17652.153 268.04775 268.04775 44158.675 44158.675 -1194.3781 -1194.3781 25000 -17512.561 -17512.561 -17655.798 -17655.798 277.10151 277.10151 44135.033 44135.033 -599.61103 -599.61103 Loop time of 35.6234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.425 ns/day, 9.895 hours/ns, 28.071 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.095 | 35.095 | 35.095 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36269 | 0.36269 | 0.36269 | 0.0 | 1.02 Other | | 0.06132 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697730 ave 697730 max 697730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697730 Ave neighs/atom = 174.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.848321066478, Press = 2.54599421603972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17512.561 -17512.561 -17655.798 -17655.798 277.10151 277.10151 44135.033 44135.033 -599.61103 -599.61103 26000 -17512.49 -17512.49 -17653.412 -17653.412 272.62392 272.62392 44125.218 44125.218 22.083681 22.083681 Loop time of 34.0838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.535 ns/day, 9.468 hours/ns, 29.339 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.44 | 33.44 | 33.44 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21256 | 0.21256 | 0.21256 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41019 | 0.41019 | 0.41019 | 0.0 | 1.20 Other | | 0.02132 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698184 ave 698184 max 698184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698184 Ave neighs/atom = 174.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.781839883804, Press = 2.71419304497488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17512.49 -17512.49 -17653.412 -17653.412 272.62392 272.62392 44125.218 44125.218 22.083681 22.083681 27000 -17512.86 -17512.86 -17653.44 -17653.44 271.96249 271.96249 44141.275 44141.275 -619.38375 -619.38375 Loop time of 34.9445 on 1 procs for 1000 steps with 4000 atoms Performance: 2.472 ns/day, 9.707 hours/ns, 28.617 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.228 | 34.228 | 34.228 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17234 | 0.17234 | 0.17234 | 0.0 | 0.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44195 | 0.44195 | 0.44195 | 0.0 | 1.26 Other | | 0.1016 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697974 ave 697974 max 697974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697974 Ave neighs/atom = 174.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.818968973885, Press = 3.56776248206378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17512.86 -17512.86 -17653.44 -17653.44 271.96249 271.96249 44141.275 44141.275 -619.38375 -619.38375 28000 -17512.402 -17512.402 -17654.156 -17654.156 274.23318 274.23318 44191.487 44191.487 -2540.9463 -2540.9463 Loop time of 34.6675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.630 hours/ns, 28.845 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.983 | 33.983 | 33.983 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47789 | 0.47789 | 0.47789 | 0.0 | 1.38 Other | | 0.06127 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697920 ave 697920 max 697920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697920 Ave neighs/atom = 174.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.862992990045, Press = 3.42391149838824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17512.402 -17512.402 -17654.156 -17654.156 274.23318 274.23318 44191.487 44191.487 -2540.9463 -2540.9463 29000 -17515.864 -17515.864 -17653.212 -17653.212 265.70939 265.70939 44165.157 44165.157 -1598.9391 -1598.9391 Loop time of 33.2933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.248 hours/ns, 30.036 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.784 | 32.784 | 32.784 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17368 | 0.17368 | 0.17368 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27393 | 0.27393 | 0.27393 | 0.0 | 0.82 Other | | 0.06167 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697816 ave 697816 max 697816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697816 Ave neighs/atom = 174.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.908571848656, Press = 2.24396281923561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17515.864 -17515.864 -17653.212 -17653.212 265.70939 265.70939 44165.157 44165.157 -1598.9391 -1598.9391 30000 -17511.179 -17511.179 -17651.079 -17651.079 270.64587 270.64587 44153.494 44153.494 -771.4733 -771.4733 Loop time of 32.6059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.057 hours/ns, 30.669 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.054 | 32.054 | 32.054 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072343 | 0.072343 | 0.072343 | 0.0 | 0.22 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.37731 | 0.37731 | 0.37731 | 0.0 | 1.16 Other | | 0.1017 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697772 ave 697772 max 697772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697772 Ave neighs/atom = 174.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.877410359758, Press = 0.983613083148417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17511.179 -17511.179 -17651.079 -17651.079 270.64587 270.64587 44153.494 44153.494 -771.4733 -771.4733 31000 -17513.333 -17513.333 -17652.291 -17652.291 268.82357 268.82357 44138.106 44138.106 -353.36904 -353.36904 Loop time of 33.3357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.260 hours/ns, 29.998 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.82 | 32.82 | 32.82 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0917 | 0.0917 | 0.0917 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38282 | 0.38282 | 0.38282 | 0.0 | 1.15 Other | | 0.04142 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697646 ave 697646 max 697646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697646 Ave neighs/atom = 174.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.85385827706, Press = 1.33353845180909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17513.333 -17513.333 -17652.291 -17652.291 268.82357 268.82357 44138.106 44138.106 -353.36904 -353.36904 32000 -17513.576 -17513.576 -17654.901 -17654.901 273.40217 273.40217 44138.505 44138.505 -640.20118 -640.20118 Loop time of 30.8203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.803 ns/day, 8.561 hours/ns, 32.446 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.415 | 30.415 | 30.415 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.152 | 0.152 | 0.152 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23185 | 0.23185 | 0.23185 | 0.0 | 0.75 Other | | 0.02122 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697978 ave 697978 max 697978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697978 Ave neighs/atom = 174.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909805288968, Press = 1.34354588820554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17513.576 -17513.576 -17654.901 -17654.901 273.40217 273.40217 44138.505 44138.505 -640.20118 -640.20118 33000 -17511.992 -17511.992 -17653.629 -17653.629 274.00749 274.00749 44132.107 44132.107 -197.56124 -197.56124 Loop time of 30.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 2.831 ns/day, 8.476 hours/ns, 32.772 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.027 | 30.027 | 30.027 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32083 | 0.32083 | 0.32083 | 0.0 | 1.05 Other | | 0.05427 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698172 ave 698172 max 698172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698172 Ave neighs/atom = 174.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.918874520275, Press = 0.971526732692619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17511.992 -17511.992 -17653.629 -17653.629 274.00749 274.00749 44132.107 44132.107 -197.56124 -197.56124 34000 -17513.434 -17513.434 -17652.838 -17652.838 269.68726 269.68726 44125.139 44125.139 104.7609 104.7609 Loop time of 29.2849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.950 ns/day, 8.135 hours/ns, 34.147 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.679 | 28.679 | 28.679 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13212 | 0.13212 | 0.13212 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40212 | 0.40212 | 0.40212 | 0.0 | 1.37 Other | | 0.07155 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698100 ave 698100 max 698100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698100 Ave neighs/atom = 174.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909590828865, Press = 1.48288304774856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17513.434 -17513.434 -17652.838 -17652.838 269.68726 269.68726 44125.139 44125.139 104.7609 104.7609 35000 -17509.728 -17509.728 -17652.669 -17652.669 276.52912 276.52912 44117.533 44117.533 452.1437 452.1437 Loop time of 29.8441 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.507 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.302 | 29.302 | 29.302 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092414 | 0.092414 | 0.092414 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38784 | 0.38784 | 0.38784 | 0.0 | 1.30 Other | | 0.06145 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697992 ave 697992 max 697992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697992 Ave neighs/atom = 174.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.953423449709, Press = 0.722908930461661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17509.728 -17509.728 -17652.669 -17652.669 276.52912 276.52912 44117.533 44117.533 452.1437 452.1437 36000 -17514.561 -17514.561 -17655.491 -17655.491 272.63763 272.63763 44097.808 44097.808 833.1728 833.1728 Loop time of 28.901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.028 hours/ns, 34.601 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.475 | 28.475 | 28.475 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07185 | 0.07185 | 0.07185 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31276 | 0.31276 | 0.31276 | 0.0 | 1.08 Other | | 0.04128 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697818 ave 697818 max 697818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697818 Ave neighs/atom = 174.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.015166898827, Press = -0.338974507107844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17514.561 -17514.561 -17655.491 -17655.491 272.63763 272.63763 44097.808 44097.808 833.1728 833.1728 37000 -17510.452 -17510.452 -17652.391 -17652.391 274.59044 274.59044 44102.444 44102.444 1044.4319 1044.4319 Loop time of 27.6504 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.681 hours/ns, 36.166 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.201 | 27.201 | 27.201 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24239 | 0.24239 | 0.24239 | 0.0 | 0.88 Other | | 0.0615 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698494 ave 698494 max 698494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698494 Ave neighs/atom = 174.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.994426581591, Press = 0.288485399203006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17510.452 -17510.452 -17652.391 -17652.391 274.59044 274.59044 44102.444 44102.444 1044.4319 1044.4319 38000 -17517.03 -17517.03 -17656.146 -17656.146 269.12945 269.12945 44083.519 44083.519 1284.545 1284.545 Loop time of 28.7693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.003 ns/day, 7.991 hours/ns, 34.759 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.262 | 28.262 | 28.262 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31316 | 0.31316 | 0.31316 | 0.0 | 1.09 Other | | 0.0415 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698400 ave 698400 max 698400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698400 Ave neighs/atom = 174.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.948180265998, Press = 0.660626922219085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.03 -17517.03 -17656.146 -17656.146 269.12945 269.12945 44083.519 44083.519 1284.545 1284.545 39000 -17509.601 -17509.601 -17652.488 -17652.488 276.42341 276.42341 44086.409 44086.409 1714.232 1714.232 Loop time of 26.97 on 1 procs for 1000 steps with 4000 atoms Performance: 3.204 ns/day, 7.492 hours/ns, 37.078 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.363 | 26.363 | 26.363 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41333 | 0.41333 | 0.41333 | 0.0 | 1.53 Other | | 0.04138 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698864 ave 698864 max 698864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698864 Ave neighs/atom = 174.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.929604290881, Press = 0.739628094137231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17509.601 -17509.601 -17652.488 -17652.488 276.42341 276.42341 44086.409 44086.409 1714.232 1714.232 40000 -17513.591 -17513.591 -17656.897 -17656.897 277.23639 277.23639 44092.84 44092.84 903.10319 903.10319 Loop time of 26.5777 on 1 procs for 1000 steps with 4000 atoms Performance: 3.251 ns/day, 7.383 hours/ns, 37.626 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.102 | 26.102 | 26.102 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31271 | 0.31271 | 0.31271 | 0.0 | 1.18 Other | | 0.0213 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698472 ave 698472 max 698472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698472 Ave neighs/atom = 174.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909631890661, Press = 1.17623909279038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17513.591 -17513.591 -17656.897 -17656.897 277.23639 277.23639 44092.84 44092.84 903.10319 903.10319 41000 -17511.468 -17511.468 -17653.806 -17653.806 275.36321 275.36321 44118.405 44118.405 271.95805 271.95805 Loop time of 26.6884 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.413 hours/ns, 37.469 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.203 | 26.203 | 26.203 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071712 | 0.071712 | 0.071712 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37264 | 0.37264 | 0.37264 | 0.0 | 1.40 Other | | 0.04149 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698866 ave 698866 max 698866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698866 Ave neighs/atom = 174.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89870962548, Press = 1.10666431945617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17511.468 -17511.468 -17653.806 -17653.806 275.36321 275.36321 44118.405 44118.405 271.95805 271.95805 42000 -17515.965 -17515.965 -17652.153 -17652.153 263.46426 263.46426 44105.372 44105.372 880.13926 880.13926 Loop time of 26.3973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.273 ns/day, 7.333 hours/ns, 37.883 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.804 | 25.804 | 25.804 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13125 | 0.13125 | 0.13125 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42068 | 0.42068 | 0.42068 | 0.0 | 1.59 Other | | 0.04123 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698506 ave 698506 max 698506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698506 Ave neighs/atom = 174.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.8548501786, Press = 0.964590915965849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17515.965 -17515.965 -17652.153 -17652.153 263.46426 263.46426 44105.372 44105.372 880.13926 880.13926 43000 -17511.821 -17511.821 -17653.818 -17653.818 274.70146 274.70146 44086.01 44086.01 1478.0024 1478.0024 Loop time of 26.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.242 ns/day, 7.404 hours/ns, 37.519 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.253 | 26.253 | 26.253 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11182 | 0.11182 | 0.11182 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22157 | 0.22157 | 0.22157 | 0.0 | 0.83 Other | | 0.06732 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698280 ave 698280 max 698280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698280 Ave neighs/atom = 174.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.839399091657, Press = 0.947458476605704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17511.821 -17511.821 -17653.818 -17653.818 274.70146 274.70146 44086.01 44086.01 1478.0024 1478.0024 44000 -17507.852 -17507.852 -17652.633 -17652.633 280.08987 280.08987 44057.239 44057.239 2890.98 2890.98 Loop time of 26.6591 on 1 procs for 1000 steps with 4000 atoms Performance: 3.241 ns/day, 7.405 hours/ns, 37.511 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.053 | 26.053 | 26.053 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37251 | 0.37251 | 0.37251 | 0.0 | 1.40 Other | | 0.08166 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698818 ave 698818 max 698818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698818 Ave neighs/atom = 174.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845754651477, Press = 2.08957221317563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17507.852 -17507.852 -17652.633 -17652.633 280.08987 280.08987 44057.239 44057.239 2890.98 2890.98 45000 -17513.269 -17513.269 -17654.558 -17654.558 273.33284 273.33284 44095.291 44095.291 1061.0925 1061.0925 Loop time of 26.4267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.269 ns/day, 7.341 hours/ns, 37.840 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.011 | 26.011 | 26.011 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13184 | 0.13184 | 0.13184 | 0.0 | 0.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24249 | 0.24249 | 0.24249 | 0.0 | 0.92 Other | | 0.04128 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698706 ave 698706 max 698706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698706 Ave neighs/atom = 174.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890579589371, Press = 2.17161764507989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17513.269 -17513.269 -17654.558 -17654.558 273.33284 273.33284 44095.291 44095.291 1061.0925 1061.0925 46000 -17510.64 -17510.64 -17653.977 -17653.977 277.29522 277.29522 44107.728 44107.728 653.45569 653.45569 Loop time of 26.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 3.273 ns/day, 7.332 hours/ns, 37.884 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.061 | 26.061 | 26.061 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071788 | 0.071788 | 0.071788 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24254 | 0.24254 | 0.24254 | 0.0 | 0.92 Other | | 0.02131 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698894 ave 698894 max 698894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698894 Ave neighs/atom = 174.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.894626754026, Press = 1.88011003832831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17510.64 -17510.64 -17653.977 -17653.977 277.29522 277.29522 44107.728 44107.728 653.45569 653.45569 47000 -17515.3 -17515.3 -17654.432 -17654.432 269.1605 269.1605 44095.014 44095.014 1005.9348 1005.9348 Loop time of 26.474 on 1 procs for 1000 steps with 4000 atoms Performance: 3.264 ns/day, 7.354 hours/ns, 37.773 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.118 | 26.118 | 26.118 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09273 | 0.09273 | 0.09273 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24159 | 0.24159 | 0.24159 | 0.0 | 0.91 Other | | 0.02132 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698454 ave 698454 max 698454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698454 Ave neighs/atom = 174.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901616003324, Press = 1.53026204786328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17515.3 -17515.3 -17654.432 -17654.432 269.1605 269.1605 44095.014 44095.014 1005.9348 1005.9348 48000 -17510.025 -17510.025 -17652.164 -17652.164 274.97649 274.97649 44128.377 44128.377 120.27941 120.27941 Loop time of 26.4494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.267 ns/day, 7.347 hours/ns, 37.808 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.874 | 25.874 | 25.874 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091721 | 0.091721 | 0.091721 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42188 | 0.42188 | 0.42188 | 0.0 | 1.60 Other | | 0.0614 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698624 ave 698624 max 698624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698624 Ave neighs/atom = 174.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.902268065791, Press = 1.24072771262661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17510.025 -17510.025 -17652.164 -17652.164 274.97649 274.97649 44128.377 44128.377 120.27941 120.27941 49000 -17510.467 -17510.467 -17652.447 -17652.447 274.67028 274.67028 44119.35 44119.35 438.73965 438.73965 Loop time of 30.259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.405 hours/ns, 33.048 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.648 | 29.648 | 29.648 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 1.40 Other | | 0.0213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697890 ave 697890 max 697890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697890 Ave neighs/atom = 174.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.918742202968, Press = 0.527669793608912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17510.467 -17510.467 -17652.447 -17652.447 274.67028 274.67028 44119.35 44119.35 438.73965 438.73965 50000 -17513.028 -17513.028 -17655.731 -17655.731 276.0686 276.0686 44102.218 44102.218 729.76774 729.76774 Loop time of 31.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.716 hours/ns, 31.871 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.712 | 30.712 | 30.712 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42796 | 0.42796 | 0.42796 | 0.0 | 1.36 Other | | 0.08344 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698302 ave 698302 max 698302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698302 Ave neighs/atom = 174.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.962732979929, Press = 0.775654181887938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17513.028 -17513.028 -17655.731 -17655.731 276.0686 276.0686 44102.218 44102.218 729.76774 729.76774 51000 -17510.329 -17510.329 -17652.728 -17652.728 275.47966 275.47966 44064.807 44064.807 2553.6184 2553.6184 Loop time of 31.3887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.719 hours/ns, 31.859 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.921 | 30.921 | 30.921 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.42 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23328 | 0.23328 | 0.23328 | 0.0 | 0.74 Other | | 0.1017 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698392 ave 698392 max 698392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698392 Ave neighs/atom = 174.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.988113910549, Press = 1.18358294510736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17510.329 -17510.329 -17652.728 -17652.728 275.47966 275.47966 44064.807 44064.807 2553.6184 2553.6184 52000 -17513.518 -17513.518 -17654.477 -17654.477 272.69548 272.69548 44075.452 44075.452 1803.8325 1803.8325 Loop time of 32.6772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.077 hours/ns, 30.602 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.16 | 32.16 | 32.16 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31361 | 0.31361 | 0.31361 | 0.0 | 0.96 Other | | 0.04126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698620 ave 698620 max 698620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698620 Ave neighs/atom = 174.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.010938237305, Press = 1.50811376748452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17513.518 -17513.518 -17654.477 -17654.477 272.69548 272.69548 44075.452 44075.452 1803.8325 1803.8325 53000 -17505.472 -17505.472 -17647.875 -17647.875 275.48768 275.48768 44096.623 44096.623 1843.5974 1843.5974 Loop time of 32.3767 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.994 hours/ns, 30.886 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.851 | 31.851 | 31.851 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072032 | 0.072032 | 0.072032 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35196 | 0.35196 | 0.35196 | 0.0 | 1.09 Other | | 0.1012 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698920 ave 698920 max 698920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698920 Ave neighs/atom = 174.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.038813882543, Press = 1.37209163502677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17505.472 -17505.472 -17647.875 -17647.875 275.48768 275.48768 44096.623 44096.623 1843.5974 1843.5974 54000 -17514.945 -17514.945 -17654.47 -17654.47 269.92093 269.92093 44081.517 44081.517 1625.4334 1625.4334 Loop time of 33.0171 on 1 procs for 1000 steps with 4000 atoms Performance: 2.617 ns/day, 9.171 hours/ns, 30.287 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.365 | 32.365 | 32.365 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44771 | 0.44771 | 0.44771 | 0.0 | 1.36 Other | | 0.07143 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698240 ave 698240 max 698240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698240 Ave neighs/atom = 174.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.059547673634, Press = 1.23552070450831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17514.945 -17514.945 -17654.47 -17654.47 269.92093 269.92093 44081.517 44081.517 1625.4334 1625.4334 55000 -17514.179 -17514.179 -17654.07 -17654.07 270.62749 270.62749 44091.515 44091.515 1234.0109 1234.0109 Loop time of 31.6211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.784 hours/ns, 31.624 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.154 | 31.154 | 31.154 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28275 | 0.28275 | 0.28275 | 0.0 | 0.89 Other | | 0.08157 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698606 ave 698606 max 698606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698606 Ave neighs/atom = 174.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.083725980563, Press = 1.53911740921803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17514.179 -17514.179 -17654.07 -17654.07 270.62749 270.62749 44091.515 44091.515 1234.0109 1234.0109 56000 -17507.034 -17507.034 -17652.127 -17652.127 280.69151 280.69151 44139.1 44139.1 -127.26727 -127.26727 Loop time of 36.3239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.379 ns/day, 10.090 hours/ns, 27.530 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.596 | 35.596 | 35.596 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17275 | 0.17275 | 0.17275 | 0.0 | 0.48 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.49387 | 0.49387 | 0.49387 | 0.0 | 1.36 Other | | 0.06152 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698718 ave 698718 max 698718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698718 Ave neighs/atom = 174.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.113948670116, Press = 1.44428325709335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17507.034 -17507.034 -17652.127 -17652.127 280.69151 280.69151 44139.1 44139.1 -127.26727 -127.26727 57000 -17511.013 -17511.013 -17651.96 -17651.96 272.66999 272.66999 44160.145 44160.145 -1149.6766 -1149.6766 Loop time of 37.8826 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.397 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.124 | 37.124 | 37.124 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17253 | 0.17253 | 0.17253 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52465 | 0.52465 | 0.52465 | 0.0 | 1.38 Other | | 0.06161 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697856 ave 697856 max 697856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697856 Ave neighs/atom = 174.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.119348114335, Press = 1.72855403536548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17511.013 -17511.013 -17651.96 -17651.96 272.66999 272.66999 44160.145 44160.145 -1149.6766 -1149.6766 58000 -17512.5 -17512.5 -17651.892 -17651.892 269.66349 269.66349 44213.111 44213.111 -3250.0355 -3250.0355 Loop time of 38.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.710 hours/ns, 25.935 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.887 | 37.887 | 37.887 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16315 | 0.16315 | 0.16315 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48562 | 0.48562 | 0.48562 | 0.0 | 1.26 Other | | 0.0216 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697894 ave 697894 max 697894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697894 Ave neighs/atom = 174.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.118819873909, Press = 1.4165694030061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.5 -17512.5 -17651.892 -17651.892 269.66349 269.66349 44213.111 44213.111 -3250.0355 -3250.0355 59000 -17515.766 -17515.766 -17654.968 -17654.968 269.29601 269.29601 44153.705 44153.705 -1284.5589 -1284.5589 Loop time of 37.4542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.404 hours/ns, 26.699 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.723 | 36.723 | 36.723 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15325 | 0.15325 | 0.15325 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53639 | 0.53639 | 0.53639 | 0.0 | 1.43 Other | | 0.0418 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697434 ave 697434 max 697434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697434 Ave neighs/atom = 174.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106440206169, Press = 1.03873134000941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17515.766 -17515.766 -17654.968 -17654.968 269.29601 269.29601 44153.705 44153.705 -1284.5589 -1284.5589 60000 -17511.096 -17511.096 -17655.624 -17655.624 279.59884 279.59884 44139.108 44139.108 -697.69417 -697.69417 Loop time of 38.7933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.776 hours/ns, 25.778 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.174 | 38.174 | 38.174 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092686 | 0.092686 | 0.092686 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48475 | 0.48475 | 0.48475 | 0.0 | 1.25 Other | | 0.04166 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697964 ave 697964 max 697964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697964 Ave neighs/atom = 174.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.087498249312, Press = 0.533357280183084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17511.096 -17511.096 -17655.624 -17655.624 279.59884 279.59884 44139.108 44139.108 -697.69417 -697.69417 61000 -17520.983 -17520.983 -17655.729 -17655.729 260.67487 260.67487 44109.397 44109.397 150.72436 150.72436 Loop time of 37.3548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.376 hours/ns, 26.770 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.625 | 36.625 | 36.625 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49553 | 0.49553 | 0.49553 | 0.0 | 1.33 Other | | 0.1017 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698358 ave 698358 max 698358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698358 Ave neighs/atom = 174.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.057602410573, Press = 0.326190272201033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17520.983 -17520.983 -17655.729 -17655.729 260.67487 260.67487 44109.397 44109.397 150.72436 150.72436 62000 -17512.057 -17512.057 -17653.984 -17653.984 274.56756 274.56756 44094.029 44094.029 1196.5219 1196.5219 Loop time of 36.8773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.343 ns/day, 10.244 hours/ns, 27.117 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.34 | 36.34 | 36.34 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092747 | 0.092747 | 0.092747 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40268 | 0.40268 | 0.40268 | 0.0 | 1.09 Other | | 0.04138 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698502 ave 698502 max 698502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698502 Ave neighs/atom = 174.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44126.1656426423 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0