# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56523135304451*${_u_distance} variable latticeconst_converted equal 3.56523135304451*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56523135304451 Lattice spacing in x,y,z = 3.56523 3.56523 3.56523 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6523 35.6523 35.6523) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000774145 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style lcbop pair_coeff * * ./SM_469631949122_000-files/b'C.lcbop' C Reading potential file ./SM_469631949122_000-files/b'C.lcbop' with DATE: 2012-05-22 mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45317.2086511454 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*1*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45317.2086511454*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45317.2086511454 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58543.759 -58543.759 -58805.504 -58805.504 253.15 253.15 45317.209 45317.209 6169.7457 6169.7457 1000 -58273.848 -58273.848 -58545.105 -58545.105 262.3493 262.3493 45556.705 45556.705 -1689.7165 -1689.7165 Loop time of 234.071 on 1 procs for 1000 steps with 8000 atoms Performance: 0.369 ns/day, 65.020 hours/ns, 4.272 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.92 | 232.92 | 232.92 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1866 | 0.1866 | 0.1866 | 0.0 | 0.08 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.90103 | 0.90103 | 0.90103 | 0.0 | 0.38 Other | | 0.0591 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.712e+06 ave 3.712e+06 max 3.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58273.848 -58273.848 -58545.105 -58545.105 262.3493 262.3493 45556.705 45556.705 -1689.7165 -1689.7165 2000 -58294.358 -58294.358 -58553.583 -58553.583 250.71248 250.71248 45541.066 45541.066 -1022.7009 -1022.7009 Loop time of 239.568 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.547 hours/ns, 4.174 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.42 | 238.42 | 238.42 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3643 | 0.3643 | 0.3643 | 0.0 | 0.15 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.68561 | 0.68561 | 0.68561 | 0.0 | 0.29 Other | | 0.09572 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70912e+06 ave 3.70912e+06 max 3.70912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709124 Ave neighs/atom = 463.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58294.358 -58294.358 -58553.583 -58553.583 250.71248 250.71248 45541.066 45541.066 -1022.7009 -1022.7009 3000 -58291.734 -58291.734 -58549.871 -58549.871 249.66088 249.66088 45518.106 45518.106 1222.4928 1222.4928 Loop time of 244.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.815 hours/ns, 4.096 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.21 | 243.21 | 243.21 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24499 | 0.24499 | 0.24499 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.60138 | 0.60138 | 0.60138 | 0.0 | 0.25 Other | | 0.07906 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70938e+06 ave 3.70938e+06 max 3.70938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709376 Ave neighs/atom = 463.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58291.734 -58291.734 -58549.871 -58549.871 249.66088 249.66088 45518.106 45518.106 1222.4928 1222.4928 4000 -58284.552 -58284.552 -58550.147 -58550.147 256.87416 256.87416 45536.37 45536.37 -270.4924 -270.4924 Loop time of 243.462 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.628 hours/ns, 4.107 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.3 | 242.3 | 242.3 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32271 | 0.32271 | 0.32271 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.7239 | 0.7239 | 0.7239 | 0.0 | 0.30 Other | | 0.1194 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70941e+06 ave 3.70941e+06 max 3.70941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709406 Ave neighs/atom = 463.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58284.552 -58284.552 -58550.147 -58550.147 256.87416 256.87416 45536.37 45536.37 -270.4924 -270.4924 5000 -58295.391 -58295.391 -58555.39 -58555.39 251.46161 251.46161 45550.117 45550.117 -1979.4719 -1979.4719 Loop time of 241.479 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 67.077 hours/ns, 4.141 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.13 | 240.13 | 240.13 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22395 | 0.22395 | 0.22395 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.90699 | 0.90699 | 0.90699 | 0.0 | 0.38 Other | | 0.2196 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7095e+06 ave 3.7095e+06 max 3.7095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709496 Ave neighs/atom = 463.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 250.797450420545, Press = 59.1004902343254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58295.391 -58295.391 -58555.39 -58555.39 251.46161 251.46161 45550.117 45550.117 -1979.4719 -1979.4719 6000 -58285.841 -58285.841 -58548.782 -58548.782 254.30657 254.30657 45499.973 45499.973 3300.4706 3300.4706 Loop time of 241.159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 66.988 hours/ns, 4.147 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.2 | 240.2 | 240.2 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18485 | 0.18485 | 0.18485 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.59463 | 0.59463 | 0.59463 | 0.0 | 0.25 Other | | 0.1793 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70967e+06 ave 3.70967e+06 max 3.70967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709666 Ave neighs/atom = 463.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040743068459, Press = -1.23646181769593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58285.841 -58285.841 -58548.782 -58548.782 254.30657 254.30657 45499.973 45499.973 3300.4706 3300.4706 7000 -58291.022 -58291.022 -58553.519 -58553.519 253.8774 253.8774 45526.381 45526.381 434.071 434.071 Loop time of 267.159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.211 hours/ns, 3.743 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.84 | 265.84 | 265.84 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28516 | 0.28516 | 0.28516 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.93653 | 0.93653 | 0.93653 | 0.0 | 0.35 Other | | 0.09965 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70958e+06 ave 3.70958e+06 max 3.70958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709584 Ave neighs/atom = 463.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.938434711389, Press = 56.7241936022746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58291.022 -58291.022 -58553.519 -58553.519 253.8774 253.8774 45526.381 45526.381 434.071 434.071 8000 -58291.002 -58291.002 -58549.347 -58549.347 249.86193 249.86193 45546.752 45546.752 -1413.1068 -1413.1068 Loop time of 271.538 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.427 hours/ns, 3.683 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.38 | 270.38 | 270.38 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39428 | 0.39428 | 0.39428 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.65944 | 0.65944 | 0.65944 | 0.0 | 0.24 Other | | 0.09944 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70935e+06 ave 3.70935e+06 max 3.70935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709348 Ave neighs/atom = 463.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.133871245301, Press = 5.98501952561941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58291.002 -58291.002 -58549.347 -58549.347 249.86193 249.86193 45546.752 45546.752 -1413.1068 -1413.1068 9000 -58285.785 -58285.785 -58548.908 -58548.908 254.48335 254.48335 45524.898 45524.898 818.60428 818.60428 Loop time of 270.783 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.218 hours/ns, 3.693 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.56 | 269.56 | 269.56 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27281 | 0.27281 | 0.27281 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.86008 | 0.86008 | 0.86008 | 0.0 | 0.32 Other | | 0.08957 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70891e+06 ave 3.70891e+06 max 3.70891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708910 Ave neighs/atom = 463.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.071112676732, Press = 4.20659985307894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58285.785 -58285.785 -58548.908 -58548.908 254.48335 254.48335 45524.898 45524.898 818.60428 818.60428 10000 -58292.082 -58292.082 -58552.806 -58552.806 252.16332 252.16332 45527.902 45527.902 235.68401 235.68401 Loop time of 270.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.164 hours/ns, 3.696 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.38 | 269.38 | 269.38 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26608 | 0.26608 | 0.26608 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.82557 | 0.82557 | 0.82557 | 0.0 | 0.31 Other | | 0.1201 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70926e+06 ave 3.70926e+06 max 3.70926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709256 Ave neighs/atom = 463.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.039289312602, Press = 11.5649352849124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58292.082 -58292.082 -58552.806 -58552.806 252.16332 252.16332 45527.902 45527.902 235.68401 235.68401 11000 -58294.046 -58294.046 -58550.355 -58550.355 247.89301 247.89301 45546.88 45546.88 -1565.3773 -1565.3773 Loop time of 265.401 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.723 hours/ns, 3.768 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.19 | 264.19 | 264.19 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3301 | 0.3301 | 0.3301 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.80273 | 0.80273 | 0.80273 | 0.0 | 0.30 Other | | 0.079 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70968e+06 ave 3.70968e+06 max 3.70968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709684 Ave neighs/atom = 463.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.965052809309, Press = 3.3939154767737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58294.046 -58294.046 -58550.355 -58550.355 247.89301 247.89301 45546.88 45546.88 -1565.3773 -1565.3773 12000 -58286.887 -58286.887 -58550.002 -58550.002 254.47523 254.47523 45516.117 45516.117 1680.7765 1680.7765 Loop time of 271.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.503 hours/ns, 3.679 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.49 | 270.49 | 270.49 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28639 | 0.28639 | 0.28639 | 0.0 | 0.11 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.93912 | 0.93912 | 0.93912 | 0.0 | 0.35 Other | | 0.08983 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70935e+06 ave 3.70935e+06 max 3.70935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709346 Ave neighs/atom = 463.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.852394575072, Press = -1.6585064940029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58286.887 -58286.887 -58550.002 -58550.002 254.47523 254.47523 45516.117 45516.117 1680.7765 1680.7765 13000 -58295.056 -58295.056 -58556.013 -58556.013 252.38884 252.38884 45511.664 45511.664 1587.0357 1587.0357 Loop time of 270.523 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.145 hours/ns, 3.697 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.38 | 269.38 | 269.38 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27668 | 0.27668 | 0.27668 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.75955 | 0.75955 | 0.75955 | 0.0 | 0.28 Other | | 0.1093 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70967e+06 ave 3.70967e+06 max 3.70967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709674 Ave neighs/atom = 463.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.780341863317, Press = 13.2229095869294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58295.056 -58295.056 -58556.013 -58556.013 252.38884 252.38884 45511.664 45511.664 1587.0357 1587.0357 14000 -58290.565 -58290.565 -58551.584 -58551.584 252.4478 252.4478 45562.983 45562.983 -2933.9536 -2933.9536 Loop time of 267.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.203 hours/ns, 3.744 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.19 | 266.19 | 266.19 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2051 | 0.2051 | 0.2051 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.65743 | 0.65743 | 0.65743 | 0.0 | 0.25 Other | | 0.0791 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70961e+06 ave 3.70961e+06 max 3.70961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709612 Ave neighs/atom = 463.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.826870280591, Press = 3.4103037559113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58290.565 -58290.565 -58551.584 -58551.584 252.4478 252.4478 45562.983 45562.983 -2933.9536 -2933.9536 15000 -58285.25 -58285.25 -58548.829 -58548.829 254.92392 254.92392 45524.315 45524.315 971.63885 971.63885 Loop time of 266.999 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.166 hours/ns, 3.745 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.89 | 265.89 | 265.89 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18378 | 0.18378 | 0.18378 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.84494 | 0.84494 | 0.84494 | 0.0 | 0.32 Other | | 0.07923 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70911e+06 ave 3.70911e+06 max 3.70911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709106 Ave neighs/atom = 463.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.832281897996, Press = -1.32384676713514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58285.25 -58285.25 -58548.829 -58548.829 254.92392 254.92392 45524.315 45524.315 971.63885 971.63885 16000 -58289.893 -58289.893 -58552.348 -58552.348 253.83602 253.83602 45516.945 45516.945 1380.8972 1380.8972 Loop time of 269.674 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.910 hours/ns, 3.708 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.22 | 268.22 | 268.22 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34694 | 0.34694 | 0.34694 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.94699 | 0.94699 | 0.94699 | 0.0 | 0.35 Other | | 0.1555 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70938e+06 ave 3.70938e+06 max 3.70938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709380 Ave neighs/atom = 463.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.80781393869, Press = 6.85219946681671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58289.893 -58289.893 -58552.348 -58552.348 253.83602 253.83602 45516.945 45516.945 1380.8972 1380.8972 17000 -58293.214 -58293.214 -58550.731 -58550.731 249.06015 249.06015 45555.032 45555.032 -2242.849 -2242.849 Loop time of 269.595 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.887 hours/ns, 3.709 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.16 | 268.16 | 268.16 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28644 | 0.28644 | 0.28644 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.90748 | 0.90748 | 0.90748 | 0.0 | 0.34 Other | | 0.2396 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70973e+06 ave 3.70973e+06 max 3.70973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709732 Ave neighs/atom = 463.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.792070517711, Press = 2.78912573105074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58293.214 -58293.214 -58550.731 -58550.731 249.06015 249.06015 45555.032 45555.032 -2242.849 -2242.849 18000 -58290.771 -58290.771 -58554.825 -58554.825 255.38337 255.38337 45520.498 45520.498 899.33356 899.33356 Loop time of 263.319 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.144 hours/ns, 3.798 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.88 | 261.88 | 261.88 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43687 | 0.43687 | 0.43687 | 0.0 | 0.17 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.90724 | 0.90724 | 0.90724 | 0.0 | 0.34 Other | | 0.09253 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70938e+06 ave 3.70938e+06 max 3.70938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709378 Ave neighs/atom = 463.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.711604581969, Press = -1.82943330768832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58290.771 -58290.771 -58554.825 -58554.825 255.38337 255.38337 45520.498 45520.498 899.33356 899.33356 19000 -58292.092 -58292.092 -58552.563 -58552.563 251.91761 251.91761 45495.253 45495.253 3336.2364 3336.2364 Loop time of 255.684 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 71.023 hours/ns, 3.911 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.53 | 254.53 | 254.53 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28635 | 0.28635 | 0.28635 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.7529 | 0.7529 | 0.7529 | 0.0 | 0.29 Other | | 0.1099 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70962e+06 ave 3.70962e+06 max 3.70962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709616 Ave neighs/atom = 463.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.735356286203, Press = 9.40937436897666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58292.092 -58292.092 -58552.563 -58552.563 251.91761 251.91761 45495.253 45495.253 3336.2364 3336.2364 20000 -58286.481 -58286.481 -58551.054 -58551.054 255.88499 255.88499 45568.105 45568.105 -3375.1163 -3375.1163 Loop time of 249.623 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.340 hours/ns, 4.006 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.4 | 248.4 | 248.4 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32204 | 0.32204 | 0.32204 | 0.0 | 0.13 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.82057 | 0.82057 | 0.82057 | 0.0 | 0.33 Other | | 0.08025 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70988e+06 ave 3.70988e+06 max 3.70988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709884 Ave neighs/atom = 463.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.705838686898, Press = 3.34286451478895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58286.481 -58286.481 -58551.054 -58551.054 255.88499 255.88499 45568.105 45568.105 -3375.1163 -3375.1163 21000 -58289.711 -58289.711 -58550.17 -58550.17 251.90599 251.90599 45527.026 45527.026 416.41078 416.41078 Loop time of 262.357 on 1 procs for 1000 steps with 8000 atoms Performance: 0.329 ns/day, 72.877 hours/ns, 3.812 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.88 | 260.88 | 260.88 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30838 | 0.30838 | 0.30838 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0398 | 1.0398 | 1.0398 | 0.0 | 0.40 Other | | 0.1298 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70899e+06 ave 3.70899e+06 max 3.70899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708990 Ave neighs/atom = 463.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.733332345973, Press = 0.0482979165314281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58289.711 -58289.711 -58550.17 -58550.17 251.90599 251.90599 45527.026 45527.026 416.41078 416.41078 22000 -58292.738 -58292.738 -58552.483 -58552.483 251.21542 251.21542 45517.996 45517.996 1146.6263 1146.6263 Loop time of 289.581 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.439 hours/ns, 3.453 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.89 | 287.89 | 287.89 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45171 | 0.45171 | 0.45171 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.0817 | 1.0817 | 1.0817 | 0.0 | 0.37 Other | | 0.1609 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70949e+06 ave 3.70949e+06 max 3.70949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709494 Ave neighs/atom = 463.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.748192714628, Press = 3.39000178615764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58292.738 -58292.738 -58552.483 -58552.483 251.21542 251.21542 45517.996 45517.996 1146.6263 1146.6263 23000 -58289.158 -58289.158 -58552.242 -58552.242 254.44467 254.44467 45550.952 45550.952 -1766.2502 -1766.2502 Loop time of 291.368 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.936 hours/ns, 3.432 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.96 | 289.96 | 289.96 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27889 | 0.27889 | 0.27889 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.99119 | 0.99119 | 0.99119 | 0.0 | 0.34 Other | | 0.1403 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7095e+06 ave 3.7095e+06 max 3.7095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709496 Ave neighs/atom = 463.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.713292314813, Press = 2.89363961000177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58289.158 -58289.158 -58552.242 -58552.242 254.44467 254.44467 45550.952 45550.952 -1766.2502 -1766.2502 24000 -58296.238 -58296.238 -58555.631 -58555.631 250.87559 250.87559 45526.418 45526.418 121.92453 121.92453 Loop time of 290.459 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.683 hours/ns, 3.443 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.03 | 289.03 | 289.03 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30809 | 0.30809 | 0.30809 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.9595 | 0.9595 | 0.9595 | 0.0 | 0.33 Other | | 0.1602 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70937e+06 ave 3.70937e+06 max 3.70937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709370 Ave neighs/atom = 463.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.692110643393, Press = -3.38686828317914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58296.238 -58296.238 -58555.631 -58555.631 250.87559 250.87559 45526.418 45526.418 121.92453 121.92453 25000 -58287.758 -58287.758 -58551.937 -58551.937 255.50422 255.50422 45495.331 45495.331 3358.6156 3358.6156 Loop time of 290.632 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.731 hours/ns, 3.441 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.01 | 289.01 | 289.01 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43896 | 0.43896 | 0.43896 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0594 | 1.0594 | 1.0594 | 0.0 | 0.36 Other | | 0.1203 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70953e+06 ave 3.70953e+06 max 3.70953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709534 Ave neighs/atom = 463.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.678757967247, Press = 4.54432971820039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58287.758 -58287.758 -58551.937 -58551.937 255.50422 255.50422 45495.331 45495.331 3358.6156 3358.6156 26000 -58284.195 -58284.195 -58548.383 -58548.383 255.51281 255.51281 45553.573 45553.573 -1759.4409 -1759.4409 Loop time of 279.048 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.513 hours/ns, 3.584 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.68 | 277.68 | 277.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34066 | 0.34066 | 0.34066 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.90829 | 0.90829 | 0.90829 | 0.0 | 0.33 Other | | 0.12 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70986e+06 ave 3.70986e+06 max 3.70986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709856 Ave neighs/atom = 463.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.69636705363, Press = 3.27615676128335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58284.195 -58284.195 -58548.383 -58548.383 255.51281 255.51281 45553.573 45553.573 -1759.4409 -1759.4409 27000 -58290.231 -58290.231 -58551.73 -58551.73 252.91168 252.91168 45536.586 45536.586 -428.31276 -428.31276 Loop time of 277.168 on 1 procs for 1000 steps with 8000 atoms Performance: 0.312 ns/day, 76.991 hours/ns, 3.608 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.84 | 275.84 | 275.84 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33611 | 0.33611 | 0.33611 | 0.0 | 0.12 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.85797 | 0.85797 | 0.85797 | 0.0 | 0.31 Other | | 0.1306 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70918e+06 ave 3.70918e+06 max 3.70918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709178 Ave neighs/atom = 463.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.746688405038, Press = -0.393611439019841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58290.231 -58290.231 -58551.73 -58551.73 252.91168 252.91168 45536.586 45536.586 -428.31276 -428.31276 28000 -58291.55 -58291.55 -58554.992 -58554.992 254.79044 254.79044 45507.566 45507.566 2205.772 2205.772 Loop time of 280.524 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.923 hours/ns, 3.565 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.25 | 279.25 | 279.25 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3289 | 0.3289 | 0.3289 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.86794 | 0.86794 | 0.86794 | 0.0 | 0.31 Other | | 0.08058 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70922e+06 ave 3.70922e+06 max 3.70922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709218 Ave neighs/atom = 463.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.818987611639, Press = 2.15171076166262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58291.55 -58291.55 -58554.992 -58554.992 254.79044 254.79044 45507.566 45507.566 2205.772 2205.772 29000 -58287.467 -58287.467 -58551.823 -58551.823 255.67548 255.67548 45553.961 45553.961 -1979.6958 -1979.6958 Loop time of 280.723 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.979 hours/ns, 3.562 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.46 | 279.46 | 279.46 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20816 | 0.20816 | 0.20816 | 0.0 | 0.07 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.89244 | 0.89244 | 0.89244 | 0.0 | 0.32 Other | | 0.16 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70981e+06 ave 3.70981e+06 max 3.70981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709810 Ave neighs/atom = 463.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.84842064956, Press = 3.81626083669425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58287.467 -58287.467 -58551.823 -58551.823 255.67548 255.67548 45553.961 45553.961 -1979.6958 -1979.6958 30000 -58289.06 -58289.06 -58550.303 -58550.303 252.6644 252.6644 45561.857 45561.857 -2759.0031 -2759.0031 Loop time of 283.931 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 78.870 hours/ns, 3.522 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.67 | 282.67 | 282.67 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38064 | 0.38064 | 0.38064 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.81039 | 0.81039 | 0.81039 | 0.0 | 0.29 Other | | 0.0703 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70934e+06 ave 3.70934e+06 max 3.70934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709338 Ave neighs/atom = 463.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.823034043217, Press = -3.02806975536284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58289.06 -58289.06 -58550.303 -58550.303 252.6644 252.6644 45561.857 45561.857 -2759.0031 -2759.0031 31000 -58297.15 -58297.15 -58554.594 -58554.594 248.98966 248.98966 45502.003 45502.003 2546.3866 2546.3866 Loop time of 258.068 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.685 hours/ns, 3.875 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.79 | 256.79 | 256.79 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34085 | 0.34085 | 0.34085 | 0.0 | 0.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.85223 | 0.85223 | 0.85223 | 0.0 | 0.33 Other | | 0.08005 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70898e+06 ave 3.70898e+06 max 3.70898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708980 Ave neighs/atom = 463.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.798306980129, Press = 1.66466490745698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58297.15 -58297.15 -58554.594 -58554.594 248.98966 248.98966 45502.003 45502.003 2546.3866 2546.3866 32000 -58290.908 -58290.908 -58551.473 -58551.473 252.00884 252.00884 45539.647 45539.647 -721.39272 -721.39272 Loop time of 258.585 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.829 hours/ns, 3.867 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.46 | 257.46 | 257.46 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30933 | 0.30933 | 0.30933 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.77927 | 0.77927 | 0.77927 | 0.0 | 0.30 Other | | 0.04001 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7098e+06 ave 3.7098e+06 max 3.7098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709804 Ave neighs/atom = 463.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.796594137239, Press = 2.89742800691977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58290.908 -58290.908 -58551.473 -58551.473 252.00884 252.00884 45539.647 45539.647 -721.39272 -721.39272 33000 -58285.787 -58285.787 -58550.136 -58550.136 255.66864 255.66864 45548.076 45548.076 -1343.7666 -1343.7666 Loop time of 260.775 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.437 hours/ns, 3.835 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.43 | 259.43 | 259.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3782 | 0.3782 | 0.3782 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.90781 | 0.90781 | 0.90781 | 0.0 | 0.35 Other | | 0.0596 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70944e+06 ave 3.70944e+06 max 3.70944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709436 Ave neighs/atom = 463.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.822252776546, Press = 0.0748741065388879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58285.787 -58285.787 -58550.136 -58550.136 255.66864 255.66864 45548.076 45548.076 -1343.7666 -1343.7666 34000 -58288.271 -58288.271 -58554.393 -58554.393 257.38255 257.38255 45504.003 45504.003 2616.3105 2616.3105 Loop time of 263.372 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.159 hours/ns, 3.797 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.26 | 262.26 | 262.26 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24747 | 0.24747 | 0.24747 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.74186 | 0.74186 | 0.74186 | 0.0 | 0.28 Other | | 0.1203 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70929e+06 ave 3.70929e+06 max 3.70929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709286 Ave neighs/atom = 463.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.849630286645, Press = 1.34059642012983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58288.271 -58288.271 -58554.393 -58554.393 257.38255 257.38255 45504.003 45504.003 2616.3105 2616.3105 35000 -58292.096 -58292.096 -58549.043 -58549.043 248.51019 248.51019 45543.567 45543.567 -1137.7636 -1137.7636 Loop time of 261.208 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.558 hours/ns, 3.828 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.87 | 259.87 | 259.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24718 | 0.24718 | 0.24718 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.99376 | 0.99376 | 0.99376 | 0.0 | 0.38 Other | | 0.1001 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70966e+06 ave 3.70966e+06 max 3.70966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709656 Ave neighs/atom = 463.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.899990464362, Press = 4.91614179980307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58292.096 -58292.096 -58549.043 -58549.043 248.51019 248.51019 45543.567 45543.567 -1137.7636 -1137.7636 36000 -58289.512 -58289.512 -58548.279 -58548.279 250.26973 250.26973 45558.142 45558.142 -2493.1039 -2493.1039 Loop time of 258.878 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.911 hours/ns, 3.863 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.4 | 257.4 | 257.4 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40706 | 0.40706 | 0.40706 | 0.0 | 0.16 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.97067 | 0.97067 | 0.97067 | 0.0 | 0.37 Other | | 0.09998 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70911e+06 ave 3.70911e+06 max 3.70911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709112 Ave neighs/atom = 463.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.901528183577, Press = -0.287495162738556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58289.512 -58289.512 -58548.279 -58548.279 250.26973 250.26973 45558.142 45558.142 -2493.1039 -2493.1039 37000 -58289.821 -58289.821 -58551.023 -58551.023 252.62507 252.62507 45517.347 45517.347 1509.7537 1509.7537 Loop time of 257.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.639 hours/ns, 3.877 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.76 | 256.76 | 256.76 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25485 | 0.25485 | 0.25485 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70722 | 0.70722 | 0.70722 | 0.0 | 0.27 Other | | 0.1807 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.709e+06 ave 3.709e+06 max 3.709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708998 Ave neighs/atom = 463.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881813691195, Press = 1.21537694714102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58289.821 -58289.821 -58551.023 -58551.023 252.62507 252.62507 45517.347 45517.347 1509.7537 1509.7537 38000 -58290.694 -58290.694 -58549.423 -58549.423 250.23252 250.23252 45536.239 45536.239 -302.276 -302.276 Loop time of 262.069 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.797 hours/ns, 3.816 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.67 | 260.67 | 260.67 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30724 | 0.30724 | 0.30724 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 1.0531 | 1.0531 | 1.0531 | 0.0 | 0.40 Other | | 0.03973 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70947e+06 ave 3.70947e+06 max 3.70947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709474 Ave neighs/atom = 463.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917984319091, Press = 2.24044280749098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58290.694 -58290.694 -58549.423 -58549.423 250.23252 250.23252 45536.239 45536.239 -302.276 -302.276 39000 -58289.681 -58289.681 -58550.279 -58550.279 252.04056 252.04056 45551.093 45551.093 -1767.5653 -1767.5653 Loop time of 254.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.818 hours/ns, 3.922 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.64 | 253.64 | 253.64 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43564 | 0.43564 | 0.43564 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.80863 | 0.80863 | 0.80863 | 0.0 | 0.32 Other | | 0.0598 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70929e+06 ave 3.70929e+06 max 3.70929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709290 Ave neighs/atom = 463.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.945517427516, Press = 0.427861929617031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58289.681 -58289.681 -58550.279 -58550.279 252.04056 252.04056 45551.093 45551.093 -1767.5653 -1767.5653 40000 -58294.182 -58294.182 -58553.778 -58553.778 251.07203 251.07203 45489.944 45489.944 3766.6016 3766.6016 Loop time of 245.404 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.168 hours/ns, 4.075 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.32 | 244.32 | 244.32 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20694 | 0.20694 | 0.20694 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.7402 | 0.7402 | 0.7402 | 0.0 | 0.30 Other | | 0.1403 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70932e+06 ave 3.70932e+06 max 3.70932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709318 Ave neighs/atom = 463.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.946238019286, Press = 0.174374623934836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58294.182 -58294.182 -58553.778 -58553.778 251.07203 251.07203 45489.944 45489.944 3766.6016 3766.6016 41000 -58287.759 -58287.759 -58551.359 -58551.359 254.94462 254.94462 45529.105 45529.105 262.92451 262.92451 Loop time of 240.232 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.731 hours/ns, 4.163 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.11 | 239.11 | 239.11 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30885 | 0.30885 | 0.30885 | 0.0 | 0.13 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.73037 | 0.73037 | 0.73037 | 0.0 | 0.30 Other | | 0.07946 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70986e+06 ave 3.70986e+06 max 3.70986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709858 Ave neighs/atom = 463.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.929954160611, Press = 3.37345929915159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58287.759 -58287.759 -58551.359 -58551.359 254.94462 254.94462 45529.105 45529.105 262.92451 262.92451 42000 -58298.634 -58298.634 -58556.275 -58556.275 249.18023 249.18023 45541.763 45541.763 -1295.2416 -1295.2416 Loop time of 228.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.378 ns/day, 63.421 hours/ns, 4.380 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.24 | 227.24 | 227.24 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25543 | 0.25543 | 0.25543 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.74067 | 0.74067 | 0.74067 | 0.0 | 0.32 Other | | 0.07964 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70943e+06 ave 3.70943e+06 max 3.70943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709428 Ave neighs/atom = 463.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908508303724, Press = 0.973624419361377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58298.634 -58298.634 -58556.275 -58556.275 249.18023 249.18023 45541.763 45541.763 -1295.2416 -1295.2416 43000 -58290.316 -58290.316 -58551.699 -58551.699 252.79994 252.79994 45521.679 45521.679 937.7462 937.7462 Loop time of 219.356 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.932 hours/ns, 4.559 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.36 | 218.36 | 218.36 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24946 | 0.24946 | 0.24946 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.70687 | 0.70687 | 0.70687 | 0.0 | 0.32 Other | | 0.03999 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70932e+06 ave 3.70932e+06 max 3.70932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709322 Ave neighs/atom = 463.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903355666788, Press = 0.720632869994763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58290.316 -58290.316 -58551.699 -58551.699 252.79994 252.79994 45521.679 45521.679 937.7462 937.7462 44000 -58289.039 -58289.039 -58552.052 -58552.052 254.37622 254.37622 45526.564 45526.564 566.52367 566.52367 Loop time of 214.052 on 1 procs for 1000 steps with 8000 atoms Performance: 0.404 ns/day, 59.459 hours/ns, 4.672 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.01 | 213.01 | 213.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22687 | 0.22687 | 0.22687 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.75183 | 0.75183 | 0.75183 | 0.0 | 0.35 Other | | 0.06029 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70953e+06 ave 3.70953e+06 max 3.70953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709528 Ave neighs/atom = 463.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.896669959749, Press = 2.24634566335145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58289.039 -58289.039 -58552.052 -58552.052 254.37622 254.37622 45526.564 45526.564 566.52367 566.52367 45000 -58290.734 -58290.734 -58551.499 -58551.499 252.20247 252.20247 45569.049 45569.049 -3602.7364 -3602.7364 Loop time of 210.441 on 1 procs for 1000 steps with 8000 atoms Performance: 0.411 ns/day, 58.456 hours/ns, 4.752 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.44 | 209.44 | 209.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27501 | 0.27501 | 0.27501 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6662 | 0.6662 | 0.6662 | 0.0 | 0.32 Other | | 0.0608 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70946e+06 ave 3.70946e+06 max 3.70946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709460 Ave neighs/atom = 463.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915289654993, Press = 0.274612682498507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58290.734 -58290.734 -58551.499 -58551.499 252.20247 252.20247 45569.049 45569.049 -3602.7364 -3602.7364 46000 -58291.119 -58291.119 -58551.436 -58551.436 251.76838 251.76838 45505.539 45505.539 2500.2281 2500.2281 Loop time of 253.528 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.424 hours/ns, 3.944 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.11 | 252.11 | 252.11 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39395 | 0.39395 | 0.39395 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.88281 | 0.88281 | 0.88281 | 0.0 | 0.35 Other | | 0.1444 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.709e+06 ave 3.709e+06 max 3.709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708996 Ave neighs/atom = 463.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914484052272, Press = -0.222618292002904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58291.119 -58291.119 -58551.436 -58551.436 251.76838 251.76838 45505.539 45505.539 2500.2281 2500.2281 47000 -58295.517 -58295.517 -58556.177 -58556.177 252.10138 252.10138 45521.032 45521.032 772.32653 772.32653 Loop time of 255.521 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.978 hours/ns, 3.914 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.15 | 254.15 | 254.15 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36343 | 0.36343 | 0.36343 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.86286 | 0.86286 | 0.86286 | 0.0 | 0.34 Other | | 0.1456 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70961e+06 ave 3.70961e+06 max 3.70961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709612 Ave neighs/atom = 463.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921832232353, Press = 2.04589903482204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58295.517 -58295.517 -58556.177 -58556.177 252.10138 252.10138 45521.032 45521.032 772.32653 772.32653 48000 -58287.499 -58287.499 -58549.897 -58549.897 253.78151 253.78151 45542.193 45542.193 -825.54613 -825.54613 Loop time of 248.263 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 68.962 hours/ns, 4.028 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.01 | 247.01 | 247.01 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36624 | 0.36624 | 0.36624 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79926 | 0.79926 | 0.79926 | 0.0 | 0.32 Other | | 0.08357 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70951e+06 ave 3.70951e+06 max 3.70951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709506 Ave neighs/atom = 463.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911063989108, Press = 0.977263735336155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58287.499 -58287.499 -58549.897 -58549.897 253.78151 253.78151 45542.193 45542.193 -825.54613 -825.54613 49000 -58293.287 -58293.287 -58554.827 -58554.827 252.95187 252.95187 45525.588 45525.588 435.34564 435.34564 Loop time of 241.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.160 hours/ns, 4.136 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.69 | 240.69 | 240.69 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17998 | 0.17998 | 0.17998 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.82652 | 0.82652 | 0.82652 | 0.0 | 0.34 Other | | 0.084 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70927e+06 ave 3.70927e+06 max 3.70927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709272 Ave neighs/atom = 463.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88851135352, Press = 0.715528311139642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58293.287 -58293.287 -58554.827 -58554.827 252.95187 252.95187 45525.588 45525.588 435.34564 435.34564 50000 -58290.504 -58290.504 -58550.511 -58550.511 251.46891 251.46891 45526.083 45526.083 534.01826 534.01826 Loop time of 236.982 on 1 procs for 1000 steps with 8000 atoms Performance: 0.365 ns/day, 65.828 hours/ns, 4.220 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.68 | 235.68 | 235.68 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26164 | 0.26164 | 0.26164 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.95117 | 0.95117 | 0.95117 | 0.0 | 0.40 Other | | 0.08433 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7095e+06 ave 3.7095e+06 max 3.7095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709500 Ave neighs/atom = 463.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891791310071, Press = 1.64710919785511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58290.504 -58290.504 -58550.511 -58550.511 251.46891 251.46891 45526.083 45526.083 534.01826 534.01826 51000 -58279.005 -58279.005 -58543.606 -58543.606 255.91297 255.91297 45566.004 45566.004 -2716.1362 -2716.1362 Loop time of 224.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.385 ns/day, 62.301 hours/ns, 4.459 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.13 | 223.13 | 223.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32392 | 0.32392 | 0.32392 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70975 | 0.70975 | 0.70975 | 0.0 | 0.32 Other | | 0.1252 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70939e+06 ave 3.70939e+06 max 3.70939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709388 Ave neighs/atom = 463.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.905435192523, Press = 0.713813243148527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58279.005 -58279.005 -58543.606 -58543.606 255.91297 255.91297 45566.004 45566.004 -2716.1362 -2716.1362 52000 -58290.449 -58290.449 -58550.393 -58550.393 251.40809 251.40809 45513.587 45513.587 1741.7035 1741.7035 Loop time of 220.893 on 1 procs for 1000 steps with 8000 atoms Performance: 0.391 ns/day, 61.359 hours/ns, 4.527 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.95 | 219.95 | 219.95 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28286 | 0.28286 | 0.28286 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6184 | 0.6184 | 0.6184 | 0.0 | 0.28 Other | | 0.04392 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70888e+06 ave 3.70888e+06 max 3.70888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708884 Ave neighs/atom = 463.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931520427966, Press = -0.289602263840371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58290.449 -58290.449 -58550.393 -58550.393 251.40809 251.40809 45513.587 45513.587 1741.7035 1741.7035 53000 -58283.088 -58283.088 -58546.437 -58546.437 254.70163 254.70163 45519.649 45519.649 1427.5878 1427.5878 Loop time of 222.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.388 ns/day, 61.832 hours/ns, 4.492 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.33 | 221.33 | 221.33 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39413 | 0.39413 | 0.39413 | 0.0 | 0.18 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.78273 | 0.78273 | 0.78273 | 0.0 | 0.35 Other | | 0.09206 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7096e+06 ave 3.7096e+06 max 3.7096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709596 Ave neighs/atom = 463.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958829446445, Press = 2.07130482139173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58283.088 -58283.088 -58546.437 -58546.437 254.70163 254.70163 45519.649 45519.649 1427.5878 1427.5878 54000 -58287.002 -58287.002 -58551.374 -58551.374 255.6911 255.6911 45558.386 45558.386 -2325.2653 -2325.2653 Loop time of 221.389 on 1 procs for 1000 steps with 8000 atoms Performance: 0.390 ns/day, 61.497 hours/ns, 4.517 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.04 | 220.04 | 220.04 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36189 | 0.36189 | 0.36189 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.78829 | 0.78829 | 0.78829 | 0.0 | 0.36 Other | | 0.1953 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70933e+06 ave 3.70933e+06 max 3.70933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709332 Ave neighs/atom = 463.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963626531688, Press = 0.919854239325962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58287.002 -58287.002 -58551.374 -58551.374 255.6911 255.6911 45558.386 45558.386 -2325.2653 -2325.2653 55000 -58292.14 -58292.14 -58551.242 -58551.242 250.59364 250.59364 45525.044 45525.044 712.18968 712.18968 Loop time of 208.391 on 1 procs for 1000 steps with 8000 atoms Performance: 0.415 ns/day, 57.886 hours/ns, 4.799 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.09 | 207.09 | 207.09 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38826 | 0.38826 | 0.38826 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.82546 | 0.82546 | 0.82546 | 0.0 | 0.40 Other | | 0.08483 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7092e+06 ave 3.7092e+06 max 3.7092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709198 Ave neighs/atom = 463.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 45531.7850186592 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0