# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850997872650624*${_u_distance} variable latticeconst_converted equal 2.850997872650624*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099787265062 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0403552 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4491764686 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*1*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4491764686*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4491764686 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.2518 -8484.2518 -8559.9991 -8559.9991 293.15 293.15 23173.449 23173.449 3491.3641 3491.3641 1000 -8414.8061 -8414.8061 -8492.7091 -8492.7091 301.49266 301.49266 23458.906 23458.906 555.28334 555.28334 Loop time of 106.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.583 hours/ns, 9.390 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.98 | 105.98 | 105.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36112 | 0.36112 | 0.36112 | 0.0 | 0.34 Other | | 0.04253 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.8061 -8414.8061 -8492.7091 -8492.7091 301.49266 301.49266 23458.906 23458.906 555.28334 555.28334 2000 -8409.3479 -8409.3479 -8485.1555 -8485.1555 293.38336 293.38336 23498.237 23498.237 -473.4387 -473.4387 Loop time of 102.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.475 hours/ns, 9.755 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.84 | 101.84 | 101.84 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086974 | 0.086974 | 0.086974 | 0.0 | 0.08 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.47891 | 0.47891 | 0.47891 | 0.0 | 0.47 Other | | 0.103 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108212 ave 108212 max 108212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216424 ave 216424 max 216424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216424 Ave neighs/atom = 108.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8409.3479 -8409.3479 -8485.1555 -8485.1555 293.38336 293.38336 23498.237 23498.237 -473.4387 -473.4387 3000 -8415.3215 -8415.3215 -8488.9348 -8488.9348 284.89111 284.89111 23483.572 23483.572 -409.65258 -409.65258 Loop time of 100.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.975 hours/ns, 9.930 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.16 | 100.16 | 100.16 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17639 | 0.17639 | 0.17639 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32712 | 0.32712 | 0.32712 | 0.0 | 0.32 Other | | 0.0419 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107603 ave 107603 max 107603 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215206 ave 215206 max 215206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215206 Ave neighs/atom = 107.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8415.3215 -8415.3215 -8488.9348 -8488.9348 284.89111 284.89111 23483.572 23483.572 -409.65258 -409.65258 4000 -8410.6479 -8410.6479 -8485.8524 -8485.8524 291.04903 291.04903 23471.51 23471.51 1513.8833 1513.8833 Loop time of 100.879 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.022 hours/ns, 9.913 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.46 | 100.46 | 100.46 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19659 | 0.19659 | 0.19659 | 0.0 | 0.19 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.17664 | 0.17664 | 0.17664 | 0.0 | 0.18 Other | | 0.04191 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107879 ave 107879 max 107879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215758 ave 215758 max 215758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215758 Ave neighs/atom = 107.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8410.6479 -8410.6479 -8485.8524 -8485.8524 291.04903 291.04903 23471.51 23471.51 1513.8833 1513.8833 5000 -8412.6457 -8412.6457 -8486.7817 -8486.7817 286.91381 286.91381 23475.513 23475.513 958.37075 958.37075 Loop time of 100.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.833 hours/ns, 9.980 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.546 | 99.546 | 99.546 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21847 | 0.21847 | 0.21847 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.39418 | 0.39418 | 0.39418 | 0.0 | 0.39 Other | | 0.04191 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107819 ave 107819 max 107819 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215638 ave 215638 max 215638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215638 Ave neighs/atom = 107.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 287.907621898956, Press = 896.427982629424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8412.6457 -8412.6457 -8486.7817 -8486.7817 286.91381 286.91381 23475.513 23475.513 958.37075 958.37075 6000 -8416.3003 -8416.3003 -8489.0959 -8489.0959 281.72655 281.72655 23513.75 23513.75 -2847.7336 -2847.7336 Loop time of 99.7885 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.719 hours/ns, 10.021 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.308 | 99.308 | 99.308 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1985 | 0.1985 | 0.1985 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2704 | 0.2704 | 0.2704 | 0.0 | 0.27 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107951 ave 107951 max 107951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215902 ave 215902 max 215902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215902 Ave neighs/atom = 107.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.899094210394, Press = 58.300080778809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8416.3003 -8416.3003 -8489.0959 -8489.0959 281.72655 281.72655 23513.75 23513.75 -2847.7336 -2847.7336 7000 -8411.1738 -8411.1738 -8485.2779 -8485.2779 286.79043 286.79043 23513.957 23513.957 -1341.7621 -1341.7621 Loop time of 99.3557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.599 hours/ns, 10.065 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.847 | 98.847 | 98.847 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055858 | 0.055858 | 0.055858 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3906 | 0.3906 | 0.3906 | 0.0 | 0.39 Other | | 0.06188 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107696 ave 107696 max 107696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215392 ave 215392 max 215392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215392 Ave neighs/atom = 107.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.387908015433, Press = -15.1733478645878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8411.1738 -8411.1738 -8485.2779 -8485.2779 286.79043 286.79043 23513.957 23513.957 -1341.7621 -1341.7621 8000 -8411.5122 -8411.5122 -8487.0601 -8487.0601 292.37828 292.37828 23472.615 23472.615 1065.9896 1065.9896 Loop time of 99.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.665 hours/ns, 10.041 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.935 | 98.935 | 98.935 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085968 | 0.085968 | 0.085968 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47272 | 0.47272 | 0.47272 | 0.0 | 0.47 Other | | 0.1016 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107767 ave 107767 max 107767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215534 ave 215534 max 215534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215534 Ave neighs/atom = 107.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.382512461116, Press = -6.12282969141467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8411.5122 -8411.5122 -8487.0601 -8487.0601 292.37828 292.37828 23472.615 23472.615 1065.9896 1065.9896 9000 -8410.8651 -8410.8651 -8488.8234 -8488.8234 301.70652 301.70652 23470.957 23470.957 1012.4262 1012.4262 Loop time of 96.5747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.826 hours/ns, 10.355 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.076 | 96.076 | 96.076 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38045 | 0.38045 | 0.38045 | 0.0 | 0.39 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108029 ave 108029 max 108029 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216058 ave 216058 max 216058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216058 Ave neighs/atom = 108.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.650789935831, Press = 3.38278044288824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8410.8651 -8410.8651 -8488.8234 -8488.8234 301.70652 301.70652 23470.957 23470.957 1012.4262 1012.4262 10000 -8410.5489 -8410.5489 -8486.2526 -8486.2526 292.98101 292.98101 23471.843 23471.843 1616.7603 1616.7603 Loop time of 95.1928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.442 hours/ns, 10.505 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.715 | 94.715 | 94.715 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086023 | 0.086023 | 0.086023 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 0.40 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108186 ave 108186 max 108186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216372 ave 216372 max 216372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216372 Ave neighs/atom = 108.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820335040877, Press = 4.21493601952604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8410.5489 -8410.5489 -8486.2526 -8486.2526 292.98101 292.98101 23471.843 23471.843 1616.7603 1616.7603 11000 -8412.641 -8412.641 -8488.7158 -8488.7158 294.41719 294.41719 23454.719 23454.719 2040.9123 2040.9123 Loop time of 92.7442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.932 ns/day, 25.762 hours/ns, 10.782 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.165 | 92.165 | 92.165 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34088 | 0.34088 | 0.34088 | 0.0 | 0.37 Other | | 0.07183 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108102 ave 108102 max 108102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216204 ave 216204 max 216204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216204 Ave neighs/atom = 108.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421767948978, Press = 7.33099849908592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8412.641 -8412.641 -8488.7158 -8488.7158 294.41719 294.41719 23454.719 23454.719 2040.9123 2040.9123 12000 -8409.2079 -8409.2079 -8487.175 -8487.175 301.74055 301.74055 23472.748 23472.748 1223.9219 1223.9219 Loop time of 92.3535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.654 hours/ns, 10.828 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.986 | 91.986 | 91.986 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085692 | 0.085692 | 0.085692 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26966 | 0.26966 | 0.26966 | 0.0 | 0.29 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108062 ave 108062 max 108062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216124 ave 216124 max 216124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216124 Ave neighs/atom = 108.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411317287239, Press = 15.6604345717447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8409.2079 -8409.2079 -8487.175 -8487.175 301.74055 301.74055 23472.748 23472.748 1223.9219 1223.9219 13000 -8412.8861 -8412.8861 -8488.5521 -8488.5521 292.83513 292.83513 23516.919 23516.919 -2584.6565 -2584.6565 Loop time of 90.9665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.950 ns/day, 25.268 hours/ns, 10.993 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.379 | 90.379 | 90.379 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15584 | 0.15584 | 0.15584 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39968 | 0.39968 | 0.39968 | 0.0 | 0.44 Other | | 0.03174 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107983 ave 107983 max 107983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215966 ave 215966 max 215966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215966 Ave neighs/atom = 107.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.54641723431, Press = 10.7583683391963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8412.8861 -8412.8861 -8488.5521 -8488.5521 292.83513 292.83513 23516.919 23516.919 -2584.6565 -2584.6565 14000 -8410.9577 -8410.9577 -8486.7586 -8486.7586 293.35745 293.35745 23515.012 23515.012 -1888.9503 -1888.9503 Loop time of 87.6053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.335 hours/ns, 11.415 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.276 | 87.276 | 87.276 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05613 | 0.05613 | 0.05613 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26151 | 0.26151 | 0.26151 | 0.0 | 0.30 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107768 ave 107768 max 107768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215536 ave 215536 max 215536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215536 Ave neighs/atom = 107.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.657281039573, Press = 0.918554803068625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8410.9577 -8410.9577 -8486.7586 -8486.7586 293.35745 293.35745 23515.012 23515.012 -1888.9503 -1888.9503 15000 -8414.2801 -8414.2801 -8489.4709 -8489.4709 290.9963 290.9963 23481.181 23481.181 -123.57381 -123.57381 Loop time of 84.2152 on 1 procs for 1000 steps with 2000 atoms Performance: 1.026 ns/day, 23.393 hours/ns, 11.874 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.686 | 83.686 | 83.686 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1364 | 0.1364 | 0.1364 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36138 | 0.36138 | 0.36138 | 0.0 | 0.43 Other | | 0.03182 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107695 ave 107695 max 107695 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215390 ave 215390 max 215390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215390 Ave neighs/atom = 107.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.581742094116, Press = -0.225974257568201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8414.2801 -8414.2801 -8489.4709 -8489.4709 290.9963 290.9963 23481.181 23481.181 -123.57381 -123.57381 16000 -8410.3369 -8410.3369 -8486.0725 -8486.0725 293.10493 293.10493 23471.954 23471.954 1426.8035 1426.8035 Loop time of 83.8155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.031 ns/day, 23.282 hours/ns, 11.931 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.378 | 83.378 | 83.378 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045828 | 0.045828 | 0.045828 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3603 | 0.3603 | 0.3603 | 0.0 | 0.43 Other | | 0.03173 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108052 ave 108052 max 108052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216104 ave 216104 max 216104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216104 Ave neighs/atom = 108.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.390635785629, Press = 2.17413962246288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8410.3369 -8410.3369 -8486.0725 -8486.0725 293.10493 293.10493 23471.954 23471.954 1426.8035 1426.8035 17000 -8408.3005 -8408.3005 -8487.387 -8487.387 306.07264 306.07264 23484.559 23484.559 347.50911 347.50911 Loop time of 78.6232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.840 hours/ns, 12.719 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.155 | 78.155 | 78.155 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065868 | 0.065868 | 0.065868 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.35108 | 0.35108 | 0.35108 | 0.0 | 0.45 Other | | 0.05171 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107939 ave 107939 max 107939 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215878 ave 215878 max 215878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215878 Ave neighs/atom = 107.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.400516821938, Press = 4.50251407163533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8408.3005 -8408.3005 -8487.387 -8487.387 306.07264 306.07264 23484.559 23484.559 347.50911 347.50911 18000 -8413.0855 -8413.0855 -8486.7463 -8486.7463 285.07497 285.07497 23490.299 23490.299 -253.86666 -253.86666 Loop time of 73.2691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.353 hours/ns, 13.648 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.905 | 72.905 | 72.905 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085671 | 0.085671 | 0.085671 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21709 | 0.21709 | 0.21709 | 0.0 | 0.30 Other | | 0.0617 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107975 ave 107975 max 107975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215950 ave 215950 max 215950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215950 Ave neighs/atom = 107.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.57145395527, Press = 7.35227654027421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8413.0855 -8413.0855 -8486.7463 -8486.7463 285.07497 285.07497 23490.299 23490.299 -253.86666 -253.86666 19000 -8409.5278 -8409.5278 -8486.4195 -8486.4195 297.57891 297.57891 23531.087 23531.087 -3170.4294 -3170.4294 Loop time of 72.1089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.198 ns/day, 20.030 hours/ns, 13.868 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.601 | 71.601 | 71.601 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3503 | 0.3503 | 0.3503 | 0.0 | 0.49 Other | | 0.05181 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107812 ave 107812 max 107812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215624 ave 215624 max 215624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215624 Ave neighs/atom = 107.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.647490002894, Press = 1.61635126760614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8409.5278 -8409.5278 -8486.4195 -8486.4195 297.57891 297.57891 23531.087 23531.087 -3170.4294 -3170.4294 20000 -8414.1585 -8414.1585 -8488.2659 -8488.2659 286.80339 286.80339 23491.459 23491.459 -870.30918 -870.30918 Loop time of 69.9171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.421 hours/ns, 14.303 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.458 | 69.458 | 69.458 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1368 | 0.1368 | 0.1368 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29085 | 0.29085 | 0.29085 | 0.0 | 0.42 Other | | 0.03172 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107439 ave 107439 max 107439 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214878 ave 214878 max 214878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214878 Ave neighs/atom = 107.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.679883997119, Press = -1.76783103221796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8414.1585 -8414.1585 -8488.2659 -8488.2659 286.80339 286.80339 23491.459 23491.459 -870.30918 -870.30918 21000 -8411.9739 -8411.9739 -8488.0293 -8488.0293 294.34251 294.34251 23469.634 23469.634 1030.7995 1030.7995 Loop time of 67.8546 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.848 hours/ns, 14.737 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.506 | 67.506 | 67.506 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065681 | 0.065681 | 0.065681 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21067 | 0.21067 | 0.21067 | 0.0 | 0.31 Other | | 0.07174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107798 ave 107798 max 107798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215596 ave 215596 max 215596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215596 Ave neighs/atom = 107.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.820941569132, Press = 0.272968630120951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8411.9739 -8411.9739 -8488.0293 -8488.0293 294.34251 294.34251 23469.634 23469.634 1030.7995 1030.7995 22000 -8410.9999 -8410.9999 -8486.5477 -8486.5477 292.37798 292.37798 23467.841 23467.841 1550.0192 1550.0192 Loop time of 67.3864 on 1 procs for 1000 steps with 2000 atoms Performance: 1.282 ns/day, 18.718 hours/ns, 14.840 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.887 | 66.887 | 66.887 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10628 | 0.10628 | 0.10628 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3316 | 0.3316 | 0.3316 | 0.0 | 0.49 Other | | 0.06193 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107983 ave 107983 max 107983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215966 ave 215966 max 215966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215966 Ave neighs/atom = 107.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.822484106806, Press = 3.27182155251283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8410.9999 -8410.9999 -8486.5477 -8486.5477 292.37798 292.37798 23467.841 23467.841 1550.0192 1550.0192 23000 -8412.3791 -8412.3791 -8489.5982 -8489.5982 298.84573 298.84573 23487.634 23487.634 -494.27136 -494.27136 Loop time of 64.2929 on 1 procs for 1000 steps with 2000 atoms Performance: 1.344 ns/day, 17.859 hours/ns, 15.554 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.005 | 64.005 | 64.005 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065537 | 0.065537 | 0.065537 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19038 | 0.19038 | 0.19038 | 0.0 | 0.30 Other | | 0.03157 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108018 ave 108018 max 108018 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216036 ave 216036 max 216036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216036 Ave neighs/atom = 108.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.807438771724, Press = 2.85748431279975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8412.3791 -8412.3791 -8489.5982 -8489.5982 298.84573 298.84573 23487.634 23487.634 -494.27136 -494.27136 24000 -8412.4288 -8412.4288 -8486.9832 -8486.9832 288.53334 288.53334 23493.466 23493.466 -453.78571 -453.78571 Loop time of 64.7036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.335 ns/day, 17.973 hours/ns, 15.455 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.376 | 64.376 | 64.376 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25043 | 0.25043 | 0.25043 | 0.0 | 0.39 Other | | 0.0518 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108036 ave 108036 max 108036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216072 ave 216072 max 216072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216072 Ave neighs/atom = 108.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.807579349791, Press = 1.52008510294463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8412.4288 -8412.4288 -8486.9832 -8486.9832 288.53334 288.53334 23493.466 23493.466 -453.78571 -453.78571 25000 -8411.4753 -8411.4753 -8488.514 -8488.514 298.14781 298.14781 23495.457 23495.457 -740.53687 -740.53687 Loop time of 61.3024 on 1 procs for 1000 steps with 2000 atoms Performance: 1.409 ns/day, 17.028 hours/ns, 16.313 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.015 | 61.015 | 61.015 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045477 | 0.045477 | 0.045477 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22984 | 0.22984 | 0.22984 | 0.0 | 0.37 Other | | 0.01167 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107886 ave 107886 max 107886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215772 ave 215772 max 215772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215772 Ave neighs/atom = 107.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.849262754914, Press = 0.331905859686424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8411.4753 -8411.4753 -8488.514 -8488.514 298.14781 298.14781 23495.457 23495.457 -740.53687 -740.53687 26000 -8412.1911 -8412.1911 -8487.1149 -8487.1149 289.96254 289.96254 23486.909 23486.909 104.79073 104.79073 Loop time of 60.9365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.927 hours/ns, 16.411 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.689 | 60.689 | 60.689 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045441 | 0.045441 | 0.045441 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1902 | 0.1902 | 0.1902 | 0.0 | 0.31 Other | | 0.01153 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107948 ave 107948 max 107948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215896 ave 215896 max 215896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215896 Ave neighs/atom = 107.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.707988521555, Press = 0.861190513830305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8412.1911 -8412.1911 -8487.1149 -8487.1149 289.96254 289.96254 23486.909 23486.909 104.79073 104.79073 27000 -8414.0523 -8414.0523 -8489.2733 -8489.2733 291.11276 291.11276 23477.691 23477.691 74.605517 74.605517 Loop time of 62.2904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.387 ns/day, 17.303 hours/ns, 16.054 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.043 | 62.043 | 62.043 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065482 | 0.065482 | 0.065482 | 0.0 | 0.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17025 | 0.17025 | 0.17025 | 0.0 | 0.27 Other | | 0.01172 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107968 ave 107968 max 107968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215936 ave 215936 max 215936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215936 Ave neighs/atom = 107.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.626081346694, Press = -1.09011174919448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8414.0523 -8414.0523 -8489.2733 -8489.2733 291.11276 291.11276 23477.691 23477.691 74.605517 74.605517 28000 -8410.7543 -8410.7543 -8488.2971 -8488.2971 300.09868 300.09868 23453.706 23453.706 2505.1107 2505.1107 Loop time of 61.5123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.405 ns/day, 17.087 hours/ns, 16.257 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.224 | 61.224 | 61.224 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065742 | 0.065742 | 0.065742 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19029 | 0.19029 | 0.19029 | 0.0 | 0.31 Other | | 0.03182 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107952 ave 107952 max 107952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215904 ave 215904 max 215904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215904 Ave neighs/atom = 107.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.564488999133, Press = 0.721971290683465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8410.7543 -8410.7543 -8488.2971 -8488.2971 300.09868 300.09868 23453.706 23453.706 2505.1107 2505.1107 29000 -8413.7383 -8413.7383 -8488.9514 -8488.9514 291.08249 291.08249 23450.374 23450.374 2285.199 2285.199 Loop time of 59.2958 on 1 procs for 1000 steps with 2000 atoms Performance: 1.457 ns/day, 16.471 hours/ns, 16.865 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.876 | 58.876 | 58.876 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14574 | 0.14574 | 0.14574 | 0.0 | 0.25 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.26122 | 0.26122 | 0.26122 | 0.0 | 0.44 Other | | 0.01274 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108220 ave 108220 max 108220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216440 ave 216440 max 216440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216440 Ave neighs/atom = 108.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.562774307359, Press = 3.98265448238289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8413.7383 -8413.7383 -8488.9514 -8488.9514 291.08249 291.08249 23450.374 23450.374 2285.199 2285.199 30000 -8409.7325 -8409.7325 -8486.1348 -8486.1348 295.68478 295.68478 23511.838 23511.838 -1612.9052 -1612.9052 Loop time of 62.0984 on 1 procs for 1000 steps with 2000 atoms Performance: 1.391 ns/day, 17.250 hours/ns, 16.103 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.741 | 61.741 | 61.741 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065567 | 0.065567 | 0.065567 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26035 | 0.26035 | 0.26035 | 0.0 | 0.42 Other | | 0.03171 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108131 ave 108131 max 108131 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216262 ave 216262 max 216262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216262 Ave neighs/atom = 108.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.580505782314, Press = 2.93750907687591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8409.7325 -8409.7325 -8486.1348 -8486.1348 295.68478 295.68478 23511.838 23511.838 -1612.9052 -1612.9052 31000 -8412.8553 -8412.8553 -8488.0056 -8488.0056 290.83934 290.83934 23508.34 23508.34 -1763.5348 -1763.5348 Loop time of 62.8924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.470 hours/ns, 15.900 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.625 | 62.625 | 62.625 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19019 | 0.19019 | 0.19019 | 0.0 | 0.30 Other | | 0.05162 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107589 ave 107589 max 107589 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215178 ave 215178 max 215178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215178 Ave neighs/atom = 107.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.572344530859, Press = 0.695851761159877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8412.8553 -8412.8553 -8488.0056 -8488.0056 290.83934 290.83934 23508.34 23508.34 -1763.5348 -1763.5348 32000 -8412.9523 -8412.9523 -8487.0495 -8487.0495 286.76383 286.76383 23482.272 23482.272 344.31816 344.31816 Loop time of 62.1621 on 1 procs for 1000 steps with 2000 atoms Performance: 1.390 ns/day, 17.267 hours/ns, 16.087 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.78 | 61.78 | 61.78 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20505 | 0.20505 | 0.20505 | 0.0 | 0.33 Other | | 0.07174 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107854 ave 107854 max 107854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215708 ave 215708 max 215708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215708 Ave neighs/atom = 107.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.563263478507, Press = -0.04937307096172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8412.9523 -8412.9523 -8487.0495 -8487.0495 286.76383 286.76383 23482.272 23482.272 344.31816 344.31816 33000 -8409.5783 -8409.5783 -8486.2431 -8486.2431 296.70061 296.70061 23481.266 23481.266 809.50138 809.50138 Loop time of 54.2927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.081 hours/ns, 18.419 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.905 | 53.905 | 53.905 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085389 | 0.085389 | 0.085389 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25076 | 0.25076 | 0.25076 | 0.0 | 0.46 Other | | 0.0518 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107861 ave 107861 max 107861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215722 ave 215722 max 215722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215722 Ave neighs/atom = 107.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.506305945203, Press = 1.31823625996503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8409.5783 -8409.5783 -8486.2431 -8486.2431 296.70061 296.70061 23481.266 23481.266 809.50138 809.50138 34000 -8411.9979 -8411.9979 -8488.5827 -8488.5827 296.39111 296.39111 23499.358 23499.358 -1104.4037 -1104.4037 Loop time of 52.8549 on 1 procs for 1000 steps with 2000 atoms Performance: 1.635 ns/day, 14.682 hours/ns, 18.920 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.557 | 52.557 | 52.557 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075405 | 0.075405 | 0.075405 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 0.32 Other | | 0.05165 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107943 ave 107943 max 107943 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215886 ave 215886 max 215886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215886 Ave neighs/atom = 107.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.527930014596, Press = 0.253059645019745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8411.9979 -8411.9979 -8488.5827 -8488.5827 296.39111 296.39111 23499.358 23499.358 -1104.4037 -1104.4037 35000 -8412.8154 -8412.8154 -8487.7106 -8487.7106 289.85239 289.85239 23482.918 23482.918 236.9611 236.9611 Loop time of 50.4394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.713 ns/day, 14.011 hours/ns, 19.826 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.192 | 50.192 | 50.192 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065243 | 0.065243 | 0.065243 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1707 | 0.1707 | 0.1707 | 0.0 | 0.34 Other | | 0.01166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107854 ave 107854 max 107854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215708 ave 215708 max 215708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215708 Ave neighs/atom = 107.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.611056601662, Press = 0.0726022796766282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8412.8154 -8412.8154 -8487.7106 -8487.7106 289.85239 289.85239 23482.918 23482.918 236.9611 236.9611 36000 -8410.6299 -8410.6299 -8487.8468 -8487.8468 298.83755 298.83755 23480.447 23480.447 357.63155 357.63155 Loop time of 49.2503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.681 hours/ns, 20.304 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.953 | 48.953 | 48.953 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064161 | 0.064161 | 0.064161 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18175 | 0.18175 | 0.18175 | 0.0 | 0.37 Other | | 0.05161 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107912 ave 107912 max 107912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215824 ave 215824 max 215824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215824 Ave neighs/atom = 107.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.612748669446, Press = 0.83134007119086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8410.6299 -8410.6299 -8487.8468 -8487.8468 298.83755 298.83755 23480.447 23480.447 357.63155 357.63155 37000 -8412.4017 -8412.4017 -8488.5195 -8488.5195 294.58367 294.58367 23506.645 23506.645 -1714.5378 -1714.5378 Loop time of 50.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 1.720 ns/day, 13.951 hours/ns, 19.911 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.015 | 50.015 | 50.015 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025326 | 0.025326 | 0.025326 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17108 | 0.17108 | 0.17108 | 0.0 | 0.34 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107878 ave 107878 max 107878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215756 ave 215756 max 215756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215756 Ave neighs/atom = 107.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.590138782909, Press = 1.22322746909579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8412.4017 -8412.4017 -8488.5195 -8488.5195 294.58367 294.58367 23506.645 23506.645 -1714.5378 -1714.5378 38000 -8408.6623 -8408.6623 -8487.1711 -8487.1711 303.837 303.837 23521.72 23521.72 -2544.6364 -2544.6364 Loop time of 48.8211 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.561 hours/ns, 20.483 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.512 | 48.512 | 48.512 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065784 | 0.065784 | 0.065784 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21155 | 0.21155 | 0.21155 | 0.0 | 0.43 Other | | 0.03172 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107874 ave 107874 max 107874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215748 ave 215748 max 215748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215748 Ave neighs/atom = 107.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.671251588956, Press = -1.0207808678954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8408.6623 -8408.6623 -8487.1711 -8487.1711 303.837 303.837 23521.72 23521.72 -2544.6364 -2544.6364 39000 -8412.9622 -8412.9622 -8486.6884 -8486.6884 285.32815 285.32815 23472.662 23472.662 939.20903 939.20903 Loop time of 48.6898 on 1 procs for 1000 steps with 2000 atoms Performance: 1.774 ns/day, 13.525 hours/ns, 20.538 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.481 | 48.481 | 48.481 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06537 | 0.06537 | 0.06537 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.23 Other | | 0.03159 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107576 ave 107576 max 107576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215152 ave 215152 max 215152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215152 Ave neighs/atom = 107.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.692493142768, Press = -0.550887364646728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8412.9622 -8412.9622 -8486.6884 -8486.6884 285.32815 285.32815 23472.662 23472.662 939.20903 939.20903 40000 -8415.0441 -8415.0441 -8490.003 -8490.003 290.09849 290.09849 23455.918 23455.918 1605.7505 1605.7505 Loop time of 46.6203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.450 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.412 | 46.412 | 46.412 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045369 | 0.045369 | 0.045369 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.32 Other | | 0.01165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107750 ave 107750 max 107750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215500 ave 215500 max 215500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215500 Ave neighs/atom = 107.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.675380510612, Press = -0.0258920453041665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8415.0441 -8415.0441 -8490.003 -8490.003 290.09849 290.09849 23455.918 23455.918 1605.7505 1605.7505 41000 -8412.0077 -8412.0077 -8487.916 -8487.916 293.77302 293.77302 23456.184 23456.184 2208.3601 2208.3601 Loop time of 46.6281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.952 hours/ns, 21.446 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.404 | 46.404 | 46.404 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085407 | 0.085407 | 0.085407 | 0.0 | 0.18 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.12731 | 0.12731 | 0.12731 | 0.0 | 0.27 Other | | 0.0117 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108122 ave 108122 max 108122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216244 ave 216244 max 216244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216244 Ave neighs/atom = 108.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.622845262154, Press = 1.79345445795277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8412.0077 -8412.0077 -8487.916 -8487.916 293.77302 293.77302 23456.184 23456.184 2208.3601 2208.3601 42000 -8410.1235 -8410.1235 -8486.5846 -8486.5846 295.91257 295.91257 23508.842 23508.842 -1382.3313 -1382.3313 Loop time of 47.2619 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.128 hours/ns, 21.159 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.052 | 47.052 | 47.052 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046092 | 0.046092 | 0.046092 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.32 Other | | 0.01303 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108133 ave 108133 max 108133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216266 ave 216266 max 216266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216266 Ave neighs/atom = 108.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.549437718925, Press = 2.45758371308005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8410.1235 -8410.1235 -8486.5846 -8486.5846 295.91257 295.91257 23508.842 23508.842 -1382.3313 -1382.3313 43000 -8414.2901 -8414.2901 -8487.8587 -8487.8587 284.718 284.718 23517.522 23517.522 -2374.9197 -2374.9197 Loop time of 45.2326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.910 ns/day, 12.565 hours/ns, 22.108 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.944 | 44.944 | 44.944 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025249 | 0.025249 | 0.025249 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 0.56 Other | | 0.01182 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107795 ave 107795 max 107795 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215590 ave 215590 max 215590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215590 Ave neighs/atom = 107.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545616468444, Press = -0.371841839587719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8414.2901 -8414.2901 -8487.8587 -8487.8587 284.718 284.718 23517.522 23517.522 -2374.9197 -2374.9197 44000 -8411.0423 -8411.0423 -8486.5659 -8486.5659 292.284 292.284 23487.241 23487.241 150.5738 150.5738 Loop time of 46.6193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.450 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.352 | 46.352 | 46.352 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066057 | 0.066057 | 0.066057 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17022 | 0.17022 | 0.17022 | 0.0 | 0.37 Other | | 0.03144 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107798 ave 107798 max 107798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215596 ave 215596 max 215596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215596 Ave neighs/atom = 107.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.540963921118, Press = -0.78127811531887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8411.0423 -8411.0423 -8486.5659 -8486.5659 292.284 292.284 23487.241 23487.241 150.5738 150.5738 45000 -8408.5468 -8408.5468 -8487.1082 -8487.1082 304.0407 304.0407 23486.21 23486.21 343.38311 343.38311 Loop time of 42.5404 on 1 procs for 1000 steps with 2000 atoms Performance: 2.031 ns/day, 11.817 hours/ns, 23.507 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.273 | 42.273 | 42.273 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065527 | 0.065527 | 0.065527 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17044 | 0.17044 | 0.17044 | 0.0 | 0.40 Other | | 0.03149 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107819 ave 107819 max 107819 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215638 ave 215638 max 215638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215638 Ave neighs/atom = 107.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.542482386167, Press = 0.20788263486149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8408.5468 -8408.5468 -8487.1082 -8487.1082 304.0407 304.0407 23486.21 23486.21 343.38311 343.38311 46000 -8412.242 -8412.242 -8489.8837 -8489.8837 300.48145 300.48145 23485.369 23485.369 -462.75884 -462.75884 Loop time of 49.1439 on 1 procs for 1000 steps with 2000 atoms Performance: 1.758 ns/day, 13.651 hours/ns, 20.348 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.912 | 48.912 | 48.912 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19453 | 0.19453 | 0.19453 | 0.0 | 0.40 Other | | 0.01165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107938 ave 107938 max 107938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215876 ave 215876 max 215876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215876 Ave neighs/atom = 107.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.607750118495, Press = 0.695163263546618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8412.242 -8412.242 -8489.8837 -8489.8837 300.48145 300.48145 23485.369 23485.369 -462.75884 -462.75884 47000 -8410.1856 -8410.1856 -8487.36 -8487.36 298.673 298.673 23514.746 23514.746 -2283.5815 -2283.5815 Loop time of 48.8488 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.569 hours/ns, 20.471 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.575 | 48.575 | 48.575 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045027 | 0.045027 | 0.045027 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21673 | 0.21673 | 0.21673 | 0.0 | 0.44 Other | | 0.01162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107941 ave 107941 max 107941 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215882 ave 215882 max 215882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215882 Ave neighs/atom = 107.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.601420824472, Press = 0.70462736088725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8410.1856 -8410.1856 -8487.36 -8487.36 298.673 298.673 23514.746 23514.746 -2283.5815 -2283.5815 48000 -8412.934 -8412.934 -8488.1243 -8488.1243 290.99397 290.99397 23513.775 23513.775 -2312.1589 -2312.1589 Loop time of 49.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.617 hours/ns, 20.399 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.799 | 48.799 | 48.799 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045914 | 0.045914 | 0.045914 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.34 Other | | 0.01158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107649 ave 107649 max 107649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215298 ave 215298 max 215298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215298 Ave neighs/atom = 107.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.627033800083, Press = -0.982844445225648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8412.934 -8412.934 -8488.1243 -8488.1243 290.99397 290.99397 23513.775 23513.775 -2312.1589 -2312.1589 49000 -8409.1325 -8409.1325 -8486.624 -8486.624 299.90024 299.90024 23473.081 23473.081 1408.0812 1408.0812 Loop time of 49.0932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.637 hours/ns, 20.369 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.877 | 48.877 | 48.877 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063211 | 0.063211 | 0.063211 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.25 Other | | 0.0315 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107684 ave 107684 max 107684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215368 ave 215368 max 215368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215368 Ave neighs/atom = 107.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.637370807581, Press = -1.14905859036127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8409.1325 -8409.1325 -8486.624 -8486.624 299.90024 299.90024 23473.081 23473.081 1408.0812 1408.0812 50000 -8414.8086 -8414.8086 -8490.1095 -8490.1095 291.42237 291.42237 23441.009 23441.009 2759.8493 2759.8493 Loop time of 49.1764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.660 hours/ns, 20.335 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.97 | 48.97 | 48.97 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044991 | 0.044991 | 0.044991 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.26 Other | | 0.03144 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107970 ave 107970 max 107970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215940 ave 215940 max 215940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215940 Ave neighs/atom = 107.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.687731785821, Press = 0.376407351492702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8414.8086 -8414.8086 -8490.1095 -8490.1095 291.42237 291.42237 23441.009 23441.009 2759.8493 2759.8493 51000 -8411.8709 -8411.8709 -8488.0982 -8488.0982 295.00736 295.00736 23476.376 23476.376 455.50875 455.50875 Loop time of 49.1118 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.642 hours/ns, 20.362 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.841 | 48.841 | 48.841 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045318 | 0.045318 | 0.045318 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21344 | 0.21344 | 0.21344 | 0.0 | 0.43 Other | | 0.01152 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108339 ave 108339 max 108339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216678 ave 216678 max 216678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216678 Ave neighs/atom = 108.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.641854100366, Press = 0.781932695224992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8411.8709 -8411.8709 -8488.0982 -8488.0982 295.00736 295.00736 23476.376 23476.376 455.50875 455.50875 52000 -8414.6094 -8414.6094 -8489.4125 -8489.4125 289.49576 289.49576 23481.239 23481.239 -367.27903 -367.27903 Loop time of 48.3536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.787 ns/day, 13.432 hours/ns, 20.681 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.171 | 48.171 | 48.171 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 0.05 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14579 | 0.14579 | 0.14579 | 0.0 | 0.30 Other | | 0.01128 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107886 ave 107886 max 107886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215772 ave 215772 max 215772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215772 Ave neighs/atom = 107.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.577495318733, Press = 0.590861208868848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8414.6094 -8414.6094 -8489.4125 -8489.4125 289.49576 289.49576 23481.239 23481.239 -367.27903 -367.27903 53000 -8411.7678 -8411.7678 -8488.7524 -8488.7524 297.93821 297.93821 23491.97 23491.97 -726.12187 -726.12187 Loop time of 45.2844 on 1 procs for 1000 steps with 2000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.038 | 45.038 | 45.038 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04504 | 0.04504 | 0.04504 | 0.0 | 0.10 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.37 Other | | 0.03125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107861 ave 107861 max 107861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215722 ave 215722 max 215722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215722 Ave neighs/atom = 107.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574109330164, Press = -0.267707368442884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8411.7678 -8411.7678 -8488.7524 -8488.7524 297.93821 297.93821 23491.97 23491.97 -726.12187 -726.12187 54000 -8417.0832 -8417.0832 -8489.3925 -8489.3925 279.84413 279.84413 23456.63 23456.63 1607.6044 1607.6044 Loop time of 43.2635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.018 hours/ns, 23.114 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.017 | 43.017 | 43.017 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065219 | 0.065219 | 0.065219 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12949 | 0.12949 | 0.12949 | 0.0 | 0.30 Other | | 0.05132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107945 ave 107945 max 107945 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215890 ave 215890 max 215890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215890 Ave neighs/atom = 107.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.522594707432, Press = -0.557454673550137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8417.0832 -8417.0832 -8489.3925 -8489.3925 279.84413 279.84413 23456.63 23456.63 1607.6044 1607.6044 55000 -8412.7841 -8412.7841 -8489.7099 -8489.7099 297.71086 297.71086 23439.904 23439.904 2986.8718 2986.8718 Loop time of 45.1013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.916 ns/day, 12.528 hours/ns, 22.172 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.836 | 44.836 | 44.836 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20895 | 0.20895 | 0.20895 | 0.0 | 0.46 Other | | 0.03139 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108174 ave 108174 max 108174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216348 ave 216348 max 216348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216348 Ave neighs/atom = 108.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.497552832932, Press = 0.527031474382247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8412.7841 -8412.7841 -8489.7099 -8489.7099 297.71086 297.71086 23439.904 23439.904 2986.8718 2986.8718 56000 -8412.0629 -8412.0629 -8488.2648 -8488.2648 294.9092 294.9092 23475.321 23475.321 648.20072 648.20072 Loop time of 45.5485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.897 ns/day, 12.652 hours/ns, 21.955 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.282 | 45.282 | 45.282 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064959 | 0.064959 | 0.064959 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18987 | 0.18987 | 0.18987 | 0.0 | 0.42 Other | | 0.01145 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108347 ave 108347 max 108347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216694 ave 216694 max 216694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216694 Ave neighs/atom = 108.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.474462620149, Press = 1.43946140971186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8412.0629 -8412.0629 -8488.2648 -8488.2648 294.9092 294.9092 23475.321 23475.321 648.20072 648.20072 57000 -8414.4404 -8414.4404 -8490.4044 -8490.4044 293.98874 293.98874 23508.207 23508.207 -2507.7706 -2507.7706 Loop time of 43.3922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.053 hours/ns, 23.046 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.227 | 43.227 | 43.227 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024878 | 0.024878 | 0.024878 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.30 Other | | 0.01142 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108000 ave 108000 max 108000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.476830973043, Press = 0.822109708995502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8414.4404 -8414.4404 -8490.4044 -8490.4044 293.98874 293.98874 23508.207 23508.207 -2507.7706 -2507.7706 58000 -8412.5433 -8412.5433 -8488.7991 -8488.7991 295.1179 295.1179 23497.501 23497.501 -1358.5151 -1358.5151 Loop time of 40.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.320 hours/ns, 24.539 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.484 | 40.484 | 40.484 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 0.06 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.20983 | 0.20983 | 0.20983 | 0.0 | 0.51 Other | | 0.03141 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107848 ave 107848 max 107848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215696 ave 215696 max 215696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215696 Ave neighs/atom = 107.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458277809676, Press = -0.00576278514779325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8412.5433 -8412.5433 -8488.7991 -8488.7991 295.1179 295.1179 23497.501 23497.501 -1358.5151 -1358.5151 59000 -8409.9436 -8409.9436 -8487.5858 -8487.5858 300.48354 300.48354 23494.343 23494.343 -614.48908 -614.48908 Loop time of 41.5648 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.546 hours/ns, 24.059 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.36 | 41.36 | 41.36 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044982 | 0.044982 | 0.044982 | 0.0 | 0.11 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.31 Other | | 0.03152 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107785 ave 107785 max 107785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215570 ave 215570 max 215570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215570 Ave neighs/atom = 107.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452889118852, Press = -0.500323245426728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8409.9436 -8409.9436 -8487.5858 -8487.5858 300.48354 300.48354 23494.343 23494.343 -614.48908 -614.48908 60000 -8412.222 -8412.222 -8486.4589 -8486.4589 287.30439 287.30439 23470.447 23470.447 1254.9078 1254.9078 Loop time of 44.0945 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.248 hours/ns, 22.679 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.795 | 43.795 | 43.795 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06519 | 0.06519 | 0.06519 | 0.0 | 0.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20234 | 0.20234 | 0.20234 | 0.0 | 0.46 Other | | 0.03148 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107866 ave 107866 max 107866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215732 ave 215732 max 215732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215732 Ave neighs/atom = 107.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469911859208, Press = 0.280302243985825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8412.222 -8412.222 -8486.4589 -8486.4589 287.30439 287.30439 23470.447 23470.447 1254.9078 1254.9078 61000 -8414.505 -8414.505 -8489.7345 -8489.7345 291.14588 291.14588 23479.102 23479.102 -22.355057 -22.355057 Loop time of 38.891 on 1 procs for 1000 steps with 2000 atoms Performance: 2.222 ns/day, 10.803 hours/ns, 25.713 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.614 | 38.614 | 38.614 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075341 | 0.075341 | 0.075341 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1901 | 0.1901 | 0.1901 | 0.0 | 0.49 Other | | 0.01143 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107846 ave 107846 max 107846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215692 ave 215692 max 215692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215692 Ave neighs/atom = 107.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.500231417147, Press = 0.0899950177661364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8414.505 -8414.505 -8489.7345 -8489.7345 291.14588 291.14588 23479.102 23479.102 -22.355057 -22.355057 62000 -8411.3657 -8411.3657 -8486.7013 -8486.7013 291.55667 291.55667 23484.447 23484.447 120.96791 120.96791 Loop time of 40.1306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.147 hours/ns, 24.919 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.953 | 39.953 | 39.953 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025468 | 0.025468 | 0.025468 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1204 | 0.1204 | 0.1204 | 0.0 | 0.30 Other | | 0.03132 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107990 ave 107990 max 107990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215980 ave 215980 max 215980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215980 Ave neighs/atom = 107.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488451212258, Press = 0.299358279862008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8411.3657 -8411.3657 -8486.7013 -8486.7013 291.55667 291.55667 23484.447 23484.447 120.96791 120.96791 63000 -8416.8684 -8416.8684 -8491.0133 -8491.0133 286.94876 286.94876 23478.444 23478.444 -493.12364 -493.12364 Loop time of 39.3104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.198 ns/day, 10.920 hours/ns, 25.439 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.145 | 39.145 | 39.145 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024801 | 0.024801 | 0.024801 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12897 | 0.12897 | 0.12897 | 0.0 | 0.33 Other | | 0.01129 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107767 ave 107767 max 107767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215534 ave 215534 max 215534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215534 Ave neighs/atom = 107.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464114827931, Press = -0.433229991442875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8416.8684 -8416.8684 -8491.0133 -8491.0133 286.94876 286.94876 23478.444 23478.444 -493.12364 -493.12364 64000 -8411.4895 -8411.4895 -8488.3154 -8488.3154 297.32432 297.32432 23476.618 23476.618 542.30326 542.30326 Loop time of 42.6919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.859 hours/ns, 23.424 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.461 | 42.461 | 42.461 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059273 | 0.059273 | 0.059273 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.35 Other | | 0.02257 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108020 ave 108020 max 108020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216040 ave 216040 max 216040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216040 Ave neighs/atom = 108.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.430757249183, Press = -0.671238934446572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8411.4895 -8411.4895 -8488.3154 -8488.3154 297.32432 297.32432 23476.618 23476.618 542.30326 542.30326 65000 -8415.2561 -8415.2561 -8488.746 -8488.746 284.41358 284.41358 23447.425 23447.425 2455.0475 2455.0475 Loop time of 43.2828 on 1 procs for 1000 steps with 2000 atoms Performance: 1.996 ns/day, 12.023 hours/ns, 23.104 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.024 | 43.024 | 43.024 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039961 | 0.039961 | 0.039961 | 0.0 | 0.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.34 Other | | 0.07135 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108029 ave 108029 max 108029 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216058 ave 216058 max 216058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216058 Ave neighs/atom = 108.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378896628466, Press = 0.485320155407277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8415.2561 -8415.2561 -8488.746 -8488.746 284.41358 284.41358 23447.425 23447.425 2455.0475 2455.0475 66000 -8413.1613 -8413.1613 -8488.4475 -8488.4475 291.36525 291.36525 23482.331 23482.331 178.57686 178.57686 Loop time of 44.7263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.932 ns/day, 12.424 hours/ns, 22.358 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.531 | 44.531 | 44.531 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045161 | 0.045161 | 0.045161 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.31 Other | | 0.01147 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108126 ave 108126 max 108126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216252 ave 216252 max 216252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216252 Ave neighs/atom = 108.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.369582336668, Press = 1.17513769136377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8413.1613 -8413.1613 -8488.4475 -8488.4475 291.36525 291.36525 23482.331 23482.331 178.57686 178.57686 67000 -8410.9205 -8410.9205 -8487.5502 -8487.5502 296.56455 296.56455 23537.05 23537.05 -3913.129 -3913.129 Loop time of 44.3261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.313 hours/ns, 22.560 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.04 | 44.04 | 44.04 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055216 | 0.055216 | 0.055216 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19927 | 0.19927 | 0.19927 | 0.0 | 0.45 Other | | 0.03158 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108071 ave 108071 max 108071 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216142 ave 216142 max 216142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216142 Ave neighs/atom = 108.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23484.8732301816 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0