# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614728152751923*${_u_distance} variable latticeconst_converted equal 3.614728152751923*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61472815275192 Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000380993 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47230.9764934248 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*1*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47230.9764934248*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47230.9764934248 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13926.062 -13926.062 -14098.271 -14098.271 333.15 333.15 47230.976 47230.976 3894.4651 3894.4651 1000 -13737.094 -13737.094 -13915.494 -13915.494 345.12799 345.12799 48142.8 48142.8 564.63363 564.63363 Loop time of 39.9499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.163 ns/day, 11.097 hours/ns, 25.031 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.42 | 39.42 | 39.42 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33446 | 0.33446 | 0.33446 | 0.0 | 0.84 Other | | 0.0417 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13737.094 -13737.094 -13915.494 -13915.494 345.12799 345.12799 48142.8 48142.8 564.63363 564.63363 2000 -13754.648 -13754.648 -13924.727 -13924.727 329.02877 329.02877 48122.962 48122.962 -193.64022 -193.64022 Loop time of 38.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.218 ns/day, 10.822 hours/ns, 25.667 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.484 | 38.484 | 38.484 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30253 | 0.30253 | 0.30253 | 0.0 | 0.78 Other | | 0.06126 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888194 ave 888194 max 888194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888194 Ave neighs/atom = 222.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13754.648 -13754.648 -13924.727 -13924.727 329.02877 329.02877 48122.962 48122.962 -193.64022 -193.64022 3000 -13743.185 -13743.185 -13920.794 -13920.794 343.59577 343.59577 48154.583 48154.583 -471.93993 -471.93993 Loop time of 40.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.156 ns/day, 11.134 hours/ns, 24.950 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.432 | 39.432 | 39.432 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093802 | 0.093802 | 0.093802 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47328 | 0.47328 | 0.47328 | 0.0 | 1.18 Other | | 0.08149 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888966 ave 888966 max 888966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888966 Ave neighs/atom = 222.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13743.185 -13743.185 -13920.794 -13920.794 343.59577 343.59577 48154.583 48154.583 -471.93993 -471.93993 4000 -13753.87 -13753.87 -13924.186 -13924.186 329.48927 329.48927 48122.189 48122.189 -196.84245 -196.84245 Loop time of 38.565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.713 hours/ns, 25.930 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.966 | 37.966 | 37.966 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.4236 | 0.4236 | 0.4236 | 0.0 | 1.10 Other | | 0.06157 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888232 ave 888232 max 888232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888232 Ave neighs/atom = 222.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13753.87 -13753.87 -13924.186 -13924.186 329.48927 329.48927 48122.189 48122.189 -196.84245 -196.84245 5000 -13743.322 -13743.322 -13918.723 -13918.723 339.32454 339.32454 48145.64 48145.64 -20.262818 -20.262818 Loop time of 39.223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.895 hours/ns, 25.495 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.569 | 38.569 | 38.569 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088477 | 0.088477 | 0.088477 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5239 | 0.5239 | 0.5239 | 0.0 | 1.34 Other | | 0.04128 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888584 ave 888584 max 888584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888584 Ave neighs/atom = 222.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.967072748247, Press = -381.689567504452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13743.322 -13743.322 -13918.723 -13918.723 339.32454 339.32454 48145.64 48145.64 -20.262818 -20.262818 6000 -13750.22 -13750.22 -13921.924 -13921.924 332.17255 332.17255 48089.419 48089.419 1044.022 1044.022 Loop time of 47.496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.193 hours/ns, 21.054 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.941 | 46.941 | 46.941 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12334 | 0.12334 | 0.12334 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34029 | 0.34029 | 0.34029 | 0.0 | 0.72 Other | | 0.09148 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888210 ave 888210 max 888210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888210 Ave neighs/atom = 222.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.659232037297, Press = -70.1364582659106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13750.22 -13750.22 -13921.924 -13921.924 332.17255 332.17255 48089.419 48089.419 1044.022 1044.022 7000 -13743.93 -13743.93 -13917.435 -13917.435 335.65694 335.65694 48062.583 48062.583 2465.0817 2465.0817 Loop time of 44.4929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.359 hours/ns, 22.475 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.768 | 43.768 | 43.768 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21386 | 0.21386 | 0.21386 | 0.0 | 0.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.42988 | 0.42988 | 0.42988 | 0.0 | 0.97 Other | | 0.08074 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889132 ave 889132 max 889132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889132 Ave neighs/atom = 222.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225521808897, Press = -27.7276522498068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13743.93 -13743.93 -13917.435 -13917.435 335.65694 335.65694 48062.583 48062.583 2465.0817 2465.0817 8000 -13752.607 -13752.607 -13928.507 -13928.507 340.29024 340.29024 48060.416 48060.416 1105.1725 1105.1725 Loop time of 46.7194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.978 hours/ns, 21.404 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.034 | 46.034 | 46.034 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073252 | 0.073252 | 0.073252 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.57041 | 0.57041 | 0.57041 | 0.0 | 1.22 Other | | 0.04137 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889442 ave 889442 max 889442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889442 Ave neighs/atom = 222.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.12295510661, Press = -6.88638177570897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13752.607 -13752.607 -13928.507 -13928.507 340.29024 340.29024 48060.416 48060.416 1105.1725 1105.1725 9000 -13745.651 -13745.651 -13918.794 -13918.794 334.95765 334.95765 48100.639 48100.639 1185.1177 1185.1177 Loop time of 44.9705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.492 hours/ns, 22.237 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.387 | 44.387 | 44.387 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3883 | 0.3883 | 0.3883 | 0.0 | 0.86 Other | | 0.08135 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889718 ave 889718 max 889718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889718 Ave neighs/atom = 222.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748005733542, Press = -0.715272232634381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13745.651 -13745.651 -13918.794 -13918.794 334.95765 334.95765 48100.639 48100.639 1185.1177 1185.1177 10000 -13755.163 -13755.163 -13921.617 -13921.617 322.01741 322.01741 48109.329 48109.329 430.16447 430.16447 Loop time of 43.2993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.028 hours/ns, 23.095 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.704 | 42.704 | 42.704 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.36 Output | 0.020087 | 0.020087 | 0.020087 | 0.0 | 0.05 Modify | 0.39848 | 0.39848 | 0.39848 | 0.0 | 0.92 Other | | 0.02157 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889026 ave 889026 max 889026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889026 Ave neighs/atom = 222.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.577688101254, Press = -0.0662800828046759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13755.163 -13755.163 -13921.617 -13921.617 322.01741 322.01741 48109.329 48109.329 430.16447 430.16447 11000 -13744.865 -13744.865 -13917.145 -13917.145 333.28652 333.28652 48184.004 48184.004 -1008.3002 -1008.3002 Loop time of 43.5861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.107 hours/ns, 22.943 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.935 | 42.935 | 42.935 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45669 | 0.45669 | 0.45669 | 0.0 | 1.05 Other | | 0.08148 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888936 ave 888936 max 888936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888936 Ave neighs/atom = 222.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.491869331228, Press = 1.64624396356465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13744.865 -13744.865 -13917.145 -13917.145 333.28652 333.28652 48184.004 48184.004 -1008.3002 -1008.3002 12000 -13752.461 -13752.461 -13922.528 -13922.528 329.00455 329.00455 48192.649 48192.649 -1979.3483 -1979.3483 Loop time of 40.5249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.132 ns/day, 11.257 hours/ns, 24.676 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.062 | 40.062 | 40.062 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32782 | 0.32782 | 0.32782 | 0.0 | 0.81 Other | | 0.02139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887520 ave 887520 max 887520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887520 Ave neighs/atom = 221.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.452074184829, Press = -4.28488666758167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13752.461 -13752.461 -13922.528 -13922.528 329.00455 329.00455 48192.649 48192.649 -1979.3483 -1979.3483 13000 -13749.482 -13749.482 -13918.582 -13918.582 327.1341 327.1341 48183.317 48183.317 -1203.2393 -1203.2393 Loop time of 38.6686 on 1 procs for 1000 steps with 4000 atoms Performance: 2.234 ns/day, 10.741 hours/ns, 25.861 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.069 | 38.069 | 38.069 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40564 | 0.40564 | 0.40564 | 0.0 | 1.05 Other | | 0.03992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887716 ave 887716 max 887716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887716 Ave neighs/atom = 221.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.608736976663, Press = -7.91005876329607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13749.482 -13749.482 -13918.582 -13918.582 327.1341 327.1341 48183.317 48183.317 -1203.2393 -1203.2393 14000 -13745.9 -13745.9 -13918.708 -13918.708 334.30756 334.30756 48171.988 48171.988 -815.59968 -815.59968 Loop time of 39.0687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.852 hours/ns, 25.596 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.478 | 38.478 | 38.478 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072963 | 0.072963 | 0.072963 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4667 | 0.4667 | 0.4667 | 0.0 | 1.19 Other | | 0.05125 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887776 ave 887776 max 887776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887776 Ave neighs/atom = 221.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.658827006973, Press = -5.12206374246815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13745.9 -13745.9 -13918.708 -13918.708 334.30756 334.30756 48171.988 48171.988 -815.59968 -815.59968 15000 -13746.609 -13746.609 -13917.859 -13917.859 331.2953 331.2953 48127.868 48127.868 454.15052 454.15052 Loop time of 38.0287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.564 hours/ns, 26.296 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.525 | 37.525 | 37.525 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36812 | 0.36812 | 0.36812 | 0.0 | 0.97 Other | | 0.02131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887794 ave 887794 max 887794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887794 Ave neighs/atom = 221.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894504109948, Press = -5.29344256946776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13746.609 -13746.609 -13917.859 -13917.859 331.2953 331.2953 48127.868 48127.868 454.15052 454.15052 16000 -13750.461 -13750.461 -13921.896 -13921.896 331.65159 331.65159 48112.011 48112.011 435.47506 435.47506 Loop time of 36.3792 on 1 procs for 1000 steps with 4000 atoms Performance: 2.375 ns/day, 10.105 hours/ns, 27.488 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.827 | 35.827 | 35.827 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073422 | 0.073422 | 0.073422 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43728 | 0.43728 | 0.43728 | 0.0 | 1.20 Other | | 0.04135 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888374 ave 888374 max 888374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888374 Ave neighs/atom = 222.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847622423141, Press = -2.80095879124698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13750.461 -13750.461 -13921.896 -13921.896 331.65159 331.65159 48112.011 48112.011 435.47506 435.47506 17000 -13744.958 -13744.958 -13919.249 -13919.249 337.1781 337.1781 48129.484 48129.484 346.60816 346.60816 Loop time of 37.5247 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.424 hours/ns, 26.649 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.97 | 36.97 | 36.97 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14581 | 0.14581 | 0.14581 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34739 | 0.34739 | 0.34739 | 0.0 | 0.93 Other | | 0.0612 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888770 ave 888770 max 888770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888770 Ave neighs/atom = 222.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813842743553, Press = -1.27786921210794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13744.958 -13744.958 -13919.249 -13919.249 337.1781 337.1781 48129.484 48129.484 346.60816 346.60816 18000 -13751.757 -13751.757 -13924.967 -13924.967 335.08636 335.08636 48146.965 48146.965 -889.55576 -889.55576 Loop time of 38.2005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.178 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.705 | 37.705 | 37.705 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053157 | 0.053157 | 0.053157 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34048 | 0.34048 | 0.34048 | 0.0 | 0.89 Other | | 0.1015 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888518 ave 888518 max 888518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888518 Ave neighs/atom = 222.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722147227257, Press = -2.51718423794683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13751.757 -13751.757 -13924.967 -13924.967 335.08636 335.08636 48146.965 48146.965 -889.55576 -889.55576 19000 -13744.635 -13744.635 -13918.29 -13918.29 335.9482 335.9482 48153.24 48153.24 -201.03008 -201.03008 Loop time of 35.6227 on 1 procs for 1000 steps with 4000 atoms Performance: 2.425 ns/day, 9.895 hours/ns, 28.072 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.22 | 35.22 | 35.22 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093472 | 0.093472 | 0.093472 | 0.0 | 0.26 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24781 | 0.24781 | 0.24781 | 0.0 | 0.70 Other | | 0.06139 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888242 ave 888242 max 888242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888242 Ave neighs/atom = 222.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.654747035055, Press = -3.38629917521704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13744.635 -13744.635 -13918.29 -13918.29 335.9482 335.9482 48153.24 48153.24 -201.03008 -201.03008 20000 -13747.471 -13747.471 -13922.005 -13922.005 337.6472 337.6472 48115.141 48115.141 421.94918 421.94918 Loop time of 31.6174 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.783 hours/ns, 31.628 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.205 | 31.205 | 31.205 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09368 | 0.09368 | 0.09368 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2674 | 0.2674 | 0.2674 | 0.0 | 0.85 Other | | 0.0512 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888264 ave 888264 max 888264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888264 Ave neighs/atom = 222.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713761152392, Press = -2.62266532572786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13747.471 -13747.471 -13922.005 -13922.005 337.6472 337.6472 48115.141 48115.141 421.94918 421.94918 21000 -13747.511 -13747.511 -13923.235 -13923.235 339.94948 339.94948 48053.977 48053.977 1960.1554 1960.1554 Loop time of 34.0396 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.455 hours/ns, 29.378 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.678 | 33.678 | 33.678 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20695 | 0.20695 | 0.20695 | 0.0 | 0.61 Other | | 0.04111 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888834 ave 888834 max 888834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888834 Ave neighs/atom = 222.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816189315569, Press = -3.0066760166828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13747.511 -13747.511 -13923.235 -13923.235 339.94948 339.94948 48053.977 48053.977 1960.1554 1960.1554 22000 -13748.741 -13748.741 -13919.892 -13919.892 331.10318 331.10318 48041.152 48041.152 2666.4917 2666.4917 Loop time of 38.6032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.723 hours/ns, 25.905 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.873 | 37.873 | 37.873 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1733 | 0.1733 | 0.1733 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51549 | 0.51549 | 0.51549 | 0.0 | 1.34 Other | | 0.04144 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889472 ave 889472 max 889472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889472 Ave neighs/atom = 222.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827127577253, Press = -0.639331353109222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13748.741 -13748.741 -13919.892 -13919.892 331.10318 331.10318 48041.152 48041.152 2666.4917 2666.4917 23000 -13747.223 -13747.223 -13921.135 -13921.135 336.44396 336.44396 48117.311 48117.311 412.65185 412.65185 Loop time of 41.9291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.647 hours/ns, 23.850 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.349 | 41.349 | 41.349 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072989 | 0.072989 | 0.072989 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44573 | 0.44573 | 0.44573 | 0.0 | 1.06 Other | | 0.06141 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889680 ave 889680 max 889680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889680 Ave neighs/atom = 222.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94384170771, Press = -0.67240272891579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13747.223 -13747.223 -13921.135 -13921.135 336.44396 336.44396 48117.311 48117.311 412.65185 412.65185 24000 -13745.581 -13745.581 -13917.787 -13917.787 333.14581 333.14581 48160.463 48160.463 -424.6808 -424.6808 Loop time of 40.798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.333 hours/ns, 24.511 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.128 | 40.128 | 40.128 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17354 | 0.17354 | 0.17354 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3951 | 0.3951 | 0.3951 | 0.0 | 0.97 Other | | 0.1014 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888804 ave 888804 max 888804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888804 Ave neighs/atom = 222.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889577521862, Press = 0.377343604813738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13745.581 -13745.581 -13917.787 -13917.787 333.14581 333.14581 48160.463 48160.463 -424.6808 -424.6808 25000 -13754.95 -13754.95 -13923.339 -13923.339 325.75843 325.75843 48160.734 48160.734 -1173.0132 -1173.0132 Loop time of 39.0264 on 1 procs for 1000 steps with 4000 atoms Performance: 2.214 ns/day, 10.841 hours/ns, 25.624 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.353 | 38.353 | 38.353 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18322 | 0.18322 | 0.18322 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44908 | 0.44908 | 0.44908 | 0.0 | 1.15 Other | | 0.0413 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887992 ave 887992 max 887992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887992 Ave neighs/atom = 221.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831814944607, Press = 0.284460517454011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13754.95 -13754.95 -13923.339 -13923.339 325.75843 325.75843 48160.734 48160.734 -1173.0132 -1173.0132 26000 -13747.773 -13747.773 -13920.173 -13920.173 333.51954 333.51954 48176.316 48176.316 -1187.9967 -1187.9967 Loop time of 38.8803 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.800 hours/ns, 25.720 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.442 | 38.442 | 38.442 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13261 | 0.13261 | 0.13261 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28455 | 0.28455 | 0.28455 | 0.0 | 0.73 Other | | 0.0212 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888554 ave 888554 max 888554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888554 Ave neighs/atom = 222.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748833737473, Press = -0.859702014030681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13747.773 -13747.773 -13920.173 -13920.173 333.51954 333.51954 48176.316 48176.316 -1187.9967 -1187.9967 27000 -13752.012 -13752.012 -13919.913 -13919.913 324.81531 324.81531 48197.449 48197.449 -1790.9079 -1790.9079 Loop time of 37.5755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.438 hours/ns, 26.613 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.988 | 36.988 | 36.988 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42737 | 0.42737 | 0.42737 | 0.0 | 1.14 Other | | 0.0412 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887934 ave 887934 max 887934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887934 Ave neighs/atom = 221.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.745596149673, Press = -2.15340882538173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13752.012 -13752.012 -13919.913 -13919.913 324.81531 324.81531 48197.449 48197.449 -1790.9079 -1790.9079 28000 -13749.063 -13749.063 -13920.134 -13920.134 330.94901 330.94901 48175.423 48175.423 -1131.739 -1131.739 Loop time of 38.2307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.620 hours/ns, 26.157 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.849 | 37.849 | 37.849 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093058 | 0.093058 | 0.093058 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26708 | 0.26708 | 0.26708 | 0.0 | 0.70 Other | | 0.02119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887700 ave 887700 max 887700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887700 Ave neighs/atom = 221.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.664734715724, Press = -3.35898545907768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13749.063 -13749.063 -13920.134 -13920.134 330.94901 330.94901 48175.423 48175.423 -1131.739 -1131.739 29000 -13743.629 -13743.629 -13916.421 -13916.421 334.27828 334.27828 48166.986 48166.986 -325.77077 -325.77077 Loop time of 38.0348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.565 hours/ns, 26.292 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.544 | 37.544 | 37.544 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29624 | 0.29624 | 0.29624 | 0.0 | 0.78 Other | | 0.06111 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887900 ave 887900 max 887900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887900 Ave neighs/atom = 221.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74033329877, Press = -3.45431472492233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13743.629 -13743.629 -13916.421 -13916.421 334.27828 334.27828 48166.986 48166.986 -325.77077 -325.77077 30000 -13751.882 -13751.882 -13920.29 -13920.29 325.79684 325.79684 48095.545 48095.545 1045.6216 1045.6216 Loop time of 36.2124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.059 hours/ns, 27.615 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.731 | 35.731 | 35.731 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073932 | 0.073932 | 0.073932 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34595 | 0.34595 | 0.34595 | 0.0 | 0.96 Other | | 0.06126 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887900 ave 887900 max 887900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887900 Ave neighs/atom = 221.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765085391745, Press = -2.30329590341846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13751.882 -13751.882 -13920.29 -13920.29 325.79684 325.79684 48095.545 48095.545 1045.6216 1045.6216 31000 -13749.124 -13749.124 -13920 -13920 330.57198 330.57198 48115.51 48115.51 585.26096 585.26096 Loop time of 35.5827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.428 ns/day, 9.884 hours/ns, 28.104 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.1 | 35.1 | 35.1 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074692 | 0.074692 | 0.074692 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32631 | 0.32631 | 0.32631 | 0.0 | 0.92 Other | | 0.08123 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889186 ave 889186 max 889186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889186 Ave neighs/atom = 222.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698257301408, Press = -1.54409816789935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13749.124 -13749.124 -13920 -13920 330.57198 330.57198 48115.51 48115.51 585.26096 585.26096 32000 -13747.607 -13747.607 -13917.256 -13917.256 328.19857 328.19857 48112.37 48112.37 959.92215 959.92215 Loop time of 33.0258 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.279 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.545 | 32.545 | 32.545 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32655 | 0.32655 | 0.32655 | 0.0 | 0.99 Other | | 0.04127 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888538 ave 888538 max 888538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888538 Ave neighs/atom = 222.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714637818907, Press = -0.660889529335882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13747.607 -13747.607 -13917.256 -13917.256 328.19857 328.19857 48112.37 48112.37 959.92215 959.92215 33000 -13745.398 -13745.398 -13919.532 -13919.532 336.87474 336.87474 48110.863 48110.863 797.24755 797.24755 Loop time of 29.3956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.939 ns/day, 8.165 hours/ns, 34.019 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.905 | 28.905 | 28.905 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3563 | 0.3563 | 0.3563 | 0.0 | 1.21 Other | | 0.02124 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888498 ave 888498 max 888498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888498 Ave neighs/atom = 222.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714784518449, Press = 0.553188367913831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13745.398 -13745.398 -13919.532 -13919.532 336.87474 336.87474 48110.863 48110.863 797.24755 797.24755 34000 -13749.285 -13749.285 -13920.974 -13920.974 332.14436 332.14436 48111.036 48111.036 567.57418 567.57418 Loop time of 31.569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.769 hours/ns, 31.677 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.15 | 31.15 | 31.15 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.84 Other | | 0.04123 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888532 ave 888532 max 888532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888532 Ave neighs/atom = 222.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780672221118, Press = 0.657273861663149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13749.285 -13749.285 -13920.974 -13920.974 332.14436 332.14436 48111.036 48111.036 567.57418 567.57418 35000 -13743.928 -13743.928 -13918.768 -13918.768 338.23856 338.23856 48151.841 48151.841 -267.12182 -267.12182 Loop time of 34.0721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.464 hours/ns, 29.349 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.631 | 33.631 | 33.631 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073506 | 0.073506 | 0.073506 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30573 | 0.30573 | 0.30573 | 0.0 | 0.90 Other | | 0.06142 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888806 ave 888806 max 888806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888806 Ave neighs/atom = 222.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850826876426, Press = 0.700280126373002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13743.928 -13743.928 -13918.768 -13918.768 338.23856 338.23856 48151.841 48151.841 -267.12182 -267.12182 36000 -13747.471 -13747.471 -13917.523 -13917.523 328.97793 328.97793 48192.629 48192.629 -1293.9053 -1293.9053 Loop time of 28.9455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.548 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.467 | 28.467 | 28.467 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32049 | 0.32049 | 0.32049 | 0.0 | 1.11 Other | | 0.04136 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888040 ave 888040 max 888040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888040 Ave neighs/atom = 222.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864179178984, Press = 0.742709886919019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13747.471 -13747.471 -13917.523 -13917.523 328.97793 328.97793 48192.629 48192.629 -1293.9053 -1293.9053 37000 -13751.454 -13751.454 -13920.171 -13920.171 326.39368 326.39368 48183.238 48183.238 -1345.0426 -1345.0426 Loop time of 29.9882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.330 hours/ns, 33.346 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.549 | 29.549 | 29.549 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28539 | 0.28539 | 0.28539 | 0.0 | 0.95 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887602 ave 887602 max 887602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887602 Ave neighs/atom = 221.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893795899294, Press = -0.568100172711779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13751.454 -13751.454 -13920.171 -13920.171 326.39368 326.39368 48183.238 48183.238 -1345.0426 -1345.0426 38000 -13746.286 -13746.286 -13917.974 -13917.974 332.1411 332.1411 48173.237 48173.237 -764.86848 -764.86848 Loop time of 29.5832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.218 hours/ns, 33.803 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.243 | 29.243 | 29.243 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072998 | 0.072998 | 0.072998 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21543 | 0.21543 | 0.21543 | 0.0 | 0.73 Other | | 0.05128 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888142 ave 888142 max 888142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888142 Ave neighs/atom = 222.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931674641816, Press = -0.745776216903582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13746.286 -13746.286 -13917.974 -13917.974 332.1411 332.1411 48173.237 48173.237 -764.86848 -764.86848 39000 -13746.647 -13746.647 -13921.486 -13921.486 338.23833 338.23833 48161.922 48161.922 -859.28891 -859.28891 Loop time of 29.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.625 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.308 | 29.308 | 29.308 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 0.35 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.30705 | 0.30705 | 0.30705 | 0.0 | 1.03 Other | | 0.02107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887824 ave 887824 max 887824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887824 Ave neighs/atom = 221.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961004200568, Press = -1.00458525183852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13746.647 -13746.647 -13921.486 -13921.486 338.23833 338.23833 48161.922 48161.922 -859.28891 -859.28891 40000 -13751.365 -13751.365 -13919.847 -13919.847 325.94 325.94 48128.572 48128.572 152.51401 152.51401 Loop time of 26.5439 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.373 hours/ns, 37.673 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.084 | 26.084 | 26.084 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32585 | 0.32585 | 0.32585 | 0.0 | 1.23 Other | | 0.02114 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888230 ave 888230 max 888230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888230 Ave neighs/atom = 222.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.976000642244, Press = -1.04113722803695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13751.365 -13751.365 -13919.847 -13919.847 325.94 325.94 48128.572 48128.572 152.51401 152.51401 41000 -13744.88 -13744.88 -13918.026 -13918.026 334.96204 334.96204 48129.276 48129.276 412.39031 412.39031 Loop time of 26.368 on 1 procs for 1000 steps with 4000 atoms Performance: 3.277 ns/day, 7.324 hours/ns, 37.925 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.037 | 26.037 | 26.037 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074464 | 0.074464 | 0.074464 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21584 | 0.21584 | 0.21584 | 0.0 | 0.82 Other | | 0.04112 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888728 ave 888728 max 888728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888728 Ave neighs/atom = 222.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920320702067, Press = -2.54190004394444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13744.88 -13744.88 -13918.026 -13918.026 334.96204 334.96204 48129.276 48129.276 412.39031 412.39031 42000 -13748.12 -13748.12 -13920.44 -13920.44 333.36382 333.36382 48058.289 48058.289 2126.5746 2126.5746 Loop time of 22.5574 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.266 hours/ns, 44.331 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.219 | 22.219 | 22.219 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073748 | 0.073748 | 0.073748 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22364 | 0.22364 | 0.22364 | 0.0 | 0.99 Other | | 0.04098 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888544 ave 888544 max 888544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888544 Ave neighs/atom = 222.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.945104345899, Press = -2.29829835250875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13748.12 -13748.12 -13920.44 -13920.44 333.36382 333.36382 48058.289 48058.289 2126.5746 2126.5746 43000 -13743.813 -13743.813 -13919.275 -13919.275 339.44321 339.44321 48106.521 48106.521 1020.1073 1020.1073 Loop time of 22.4099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.855 ns/day, 6.225 hours/ns, 44.623 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.132 | 22.132 | 22.132 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052549 | 0.052549 | 0.052549 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20397 | 0.20397 | 0.20397 | 0.0 | 0.91 Other | | 0.02093 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889436 ave 889436 max 889436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889436 Ave neighs/atom = 222.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018177429903, Press = -1.31219310578181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13743.813 -13743.813 -13919.275 -13919.275 339.44321 339.44321 48106.521 48106.521 1020.1073 1020.1073 44000 -13744.778 -13744.778 -13921.138 -13921.138 341.18174 341.18174 48133.46 48133.46 11.338225 11.338225 Loop time of 21.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.155 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.969 | 20.969 | 20.969 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052772 | 0.052772 | 0.052772 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.77 Other | | 0.02106 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888626 ave 888626 max 888626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888626 Ave neighs/atom = 222.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.02173669142, Press = -0.31243134195696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13744.778 -13744.778 -13921.138 -13921.138 341.18174 341.18174 48133.46 48133.46 11.338225 11.338225 45000 -13751.779 -13751.779 -13923.036 -13923.036 331.30802 331.30802 48117.727 48117.727 140.80376 140.80376 Loop time of 20.4359 on 1 procs for 1000 steps with 4000 atoms Performance: 4.228 ns/day, 5.677 hours/ns, 48.933 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.118 | 20.118 | 20.118 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072706 | 0.072706 | 0.072706 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22464 | 0.22464 | 0.22464 | 0.0 | 1.10 Other | | 0.02094 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888530 ave 888530 max 888530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888530 Ave neighs/atom = 222.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.026566306151, Press = -0.588042643056447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13751.779 -13751.779 -13923.036 -13923.036 331.30802 331.30802 48117.727 48117.727 140.80376 140.80376 46000 -13746.923 -13746.923 -13919.995 -13919.995 334.8203 334.8203 48135.137 48135.137 70.578001 70.578001 Loop time of 18.5737 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.839 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.319 | 18.319 | 18.319 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07022 | 0.07022 | 0.07022 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 0.88 Other | | 0.02093 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888966 ave 888966 max 888966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888966 Ave neighs/atom = 222.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.024944741128, Press = -0.4151698916379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13746.923 -13746.923 -13919.995 -13919.995 334.8203 334.8203 48135.137 48135.137 70.578001 70.578001 47000 -13748.577 -13748.577 -13917.112 -13917.112 326.04184 326.04184 48137.412 48137.412 259.44916 259.44916 Loop time of 18.7357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.374 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053229 | 0.053229 | 0.053229 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18281 | 0.18281 | 0.18281 | 0.0 | 0.98 Other | | 0.02132 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888508 ave 888508 max 888508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888508 Ave neighs/atom = 222.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48135.4123715654 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0