# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.089999943971635*${_u_distance} variable latticeconst_converted equal 4.089999943971635*1 lattice fcc ${latticeconst_converted} lattice fcc 4.08999994397163 Lattice spacing in x,y,z = 4.09 4.09 4.09 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.9 40.9 40.9) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000400066 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_000 pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68417.9261882555 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.9261882555/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.9261882555/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.9261882555/(1*1*${_u_distance}) variable V0_metal equal 68417.9261882555/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68417.9261882555*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68417.9261882555 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11269.144 -11269.144 -11400 -11400 253.15 253.15 68417.926 68417.926 2042.8418 2042.8418 1000 -11122.913 -11122.913 -11256.844 -11256.844 259.09887 259.09887 69435.548 69435.548 793.69768 793.69768 Loop time of 16.7975 on 1 procs for 1000 steps with 4000 atoms Performance: 5.144 ns/day, 4.666 hours/ns, 59.533 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.376 | 16.376 | 16.376 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077335 | 0.077335 | 0.077335 | 0.0 | 0.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30503 | 0.30503 | 0.30503 | 0.0 | 1.82 Other | | 0.03928 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11122.913 -11122.913 -11256.844 -11256.844 259.09887 259.09887 69435.548 69435.548 793.69768 793.69768 2000 -11139.025 -11139.025 -11268.474 -11268.474 250.42826 250.42826 69388.514 69388.514 282.00788 282.00788 Loop time of 21.0636 on 1 procs for 1000 steps with 4000 atoms Performance: 4.102 ns/day, 5.851 hours/ns, 47.475 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.488 | 20.488 | 20.488 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097816 | 0.097816 | 0.097816 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42065 | 0.42065 | 0.42065 | 0.0 | 2.00 Other | | 0.0574 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365744 ave 365744 max 365744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365744 Ave neighs/atom = 91.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11139.025 -11139.025 -11268.474 -11268.474 250.42826 250.42826 69388.514 69388.514 282.00788 282.00788 3000 -11130.957 -11130.957 -11262.971 -11262.971 255.39044 255.39044 69503.204 69503.204 -768.89698 -768.89698 Loop time of 22.4621 on 1 procs for 1000 steps with 4000 atoms Performance: 3.846 ns/day, 6.239 hours/ns, 44.519 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.747 | 21.747 | 21.747 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15796 | 0.15796 | 0.15796 | 0.0 | 0.70 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.49706 | 0.49706 | 0.49706 | 0.0 | 2.21 Other | | 0.05982 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364118 ave 364118 max 364118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364118 Ave neighs/atom = 91.0295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11130.957 -11130.957 -11262.971 -11262.971 255.39044 255.39044 69503.204 69503.204 -768.89698 -768.89698 4000 -11135.909 -11135.909 -11265.879 -11265.879 251.43561 251.43561 69437.956 69437.956 -122.50745 -122.50745 Loop time of 22.0977 on 1 procs for 1000 steps with 4000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.254 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097943 | 0.097943 | 0.097943 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44652 | 0.44652 | 0.44652 | 0.0 | 2.02 Other | | 0.03998 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363644 ave 363644 max 363644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363644 Ave neighs/atom = 90.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11135.909 -11135.909 -11265.879 -11265.879 251.43561 251.43561 69437.956 69437.956 -122.50745 -122.50745 5000 -11130.884 -11130.884 -11264.052 -11264.052 257.62294 257.62294 69519.691 69519.691 -1123.2281 -1123.2281 Loop time of 22.4162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.854 ns/day, 6.227 hours/ns, 44.611 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.82 | 21.82 | 21.82 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4173 | 0.4173 | 0.4173 | 0.0 | 1.86 Other | | 0.06012 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363952 ave 363952 max 363952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363952 Ave neighs/atom = 90.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.706069636205, Press = -416.680429200681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11130.884 -11130.884 -11264.052 -11264.052 257.62294 257.62294 69519.691 69519.691 -1123.2281 -1123.2281 6000 -11136.62 -11136.62 -11267.826 -11267.826 253.82686 253.82686 69448.324 69448.324 -466.31887 -466.31887 Loop time of 22.5045 on 1 procs for 1000 steps with 4000 atoms Performance: 3.839 ns/day, 6.251 hours/ns, 44.436 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.024 | 22.024 | 22.024 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078038 | 0.078038 | 0.078038 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32221 | 0.32221 | 0.32221 | 0.0 | 1.43 Other | | 0.08023 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363204 ave 363204 max 363204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363204 Ave neighs/atom = 90.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.371718804217, Press = -32.7356322382429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11136.62 -11136.62 -11267.826 -11267.826 253.82686 253.82686 69448.324 69448.324 -466.31887 -466.31887 7000 -11131.188 -11131.188 -11263.895 -11263.895 256.73146 256.73146 69439.367 69439.367 50.083765 50.083765 Loop time of 23.0763 on 1 procs for 1000 steps with 4000 atoms Performance: 3.744 ns/day, 6.410 hours/ns, 43.334 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.376 | 22.376 | 22.376 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48209 | 0.48209 | 0.48209 | 0.0 | 2.09 Other | | 0.08001 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363408 ave 363408 max 363408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363408 Ave neighs/atom = 90.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.164866207514, Press = -7.35468530982546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11131.188 -11131.188 -11263.895 -11263.895 256.73146 256.73146 69439.367 69439.367 50.083765 50.083765 8000 -11137.432 -11137.432 -11267.658 -11267.658 251.93116 251.93116 69450.169 69450.169 -537.24995 -537.24995 Loop time of 21.2516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.066 ns/day, 5.903 hours/ns, 47.055 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.684 | 20.684 | 20.684 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.39311 | 0.39311 | 0.39311 | 0.0 | 1.85 Other | | 0.01963 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364338 ave 364338 max 364338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364338 Ave neighs/atom = 91.0845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.21134116693, Press = -6.47151352046522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11137.432 -11137.432 -11267.658 -11267.658 251.93116 251.93116 69450.169 69450.169 -537.24995 -537.24995 9000 -11131.232 -11131.232 -11262.713 -11262.713 254.3584 254.3584 69465.466 69465.466 -240.86917 -240.86917 Loop time of 21.2539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.050 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.726 | 20.726 | 20.726 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097696 | 0.097696 | 0.097696 | 0.0 | 0.46 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.37094 | 0.37094 | 0.37094 | 0.0 | 1.75 Other | | 0.05967 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363542 ave 363542 max 363542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363542 Ave neighs/atom = 90.8855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.277973352536, Press = -10.0285838880325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11131.232 -11131.232 -11262.713 -11262.713 254.3584 254.3584 69465.466 69465.466 -240.86917 -240.86917 10000 -11137.936 -11137.936 -11266.338 -11266.338 248.40216 248.40216 69459.96 69459.96 -572.67504 -572.67504 Loop time of 22.6497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.292 hours/ns, 44.151 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.063 | 22.063 | 22.063 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.61 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.4092 | 0.4092 | 0.4092 | 0.0 | 1.81 Other | | 0.03989 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364172 ave 364172 max 364172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364172 Ave neighs/atom = 91.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.203309956703, Press = -4.34171010527732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11137.936 -11137.936 -11266.338 -11266.338 248.40216 248.40216 69459.96 69459.96 -572.67504 -572.67504 11000 -11132.834 -11132.834 -11263.785 -11263.785 253.3319 253.3319 69470.506 69470.506 -397.16296 -397.16296 Loop time of 20.7028 on 1 procs for 1000 steps with 4000 atoms Performance: 4.173 ns/day, 5.751 hours/ns, 48.303 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.167 | 20.167 | 20.167 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076884 | 0.076884 | 0.076884 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41952 | 0.41952 | 0.41952 | 0.0 | 2.03 Other | | 0.03939 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363600 ave 363600 max 363600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363600 Ave neighs/atom = 90.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873061299256, Press = -3.98076823531311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11132.834 -11132.834 -11263.785 -11263.785 253.3319 253.3319 69470.506 69470.506 -397.16296 -397.16296 12000 -11135.367 -11135.367 -11265.976 -11265.976 252.67113 252.67113 69445.143 69445.143 -273.10008 -273.10008 Loop time of 21.0415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.106 ns/day, 5.845 hours/ns, 47.525 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.434 | 20.434 | 20.434 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077567 | 0.077567 | 0.077567 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49086 | 0.49086 | 0.49086 | 0.0 | 2.33 Other | | 0.03951 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363502 ave 363502 max 363502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363502 Ave neighs/atom = 90.8755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88474135244, Press = -5.7867007729857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11135.367 -11135.367 -11265.976 -11265.976 252.67113 252.67113 69445.143 69445.143 -273.10008 -273.10008 13000 -11131.373 -11131.373 -11264.332 -11264.332 257.2187 257.2187 69414.235 69414.235 376.17524 376.17524 Loop time of 22.4295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.852 ns/day, 6.230 hours/ns, 44.584 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.972 | 21.972 | 21.972 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09749 | 0.09749 | 0.09749 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32024 | 0.32024 | 0.32024 | 0.0 | 1.43 Other | | 0.03963 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363630 ave 363630 max 363630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363630 Ave neighs/atom = 90.9075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.938558367399, Press = 0.870856089544235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11131.373 -11131.373 -11264.332 -11264.332 257.2187 257.2187 69414.235 69414.235 376.17524 376.17524 14000 -11136.084 -11136.084 -11267.001 -11267.001 253.26809 253.26809 69379.935 69379.935 632.66916 632.66916 Loop time of 21.7298 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.020 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.052 | 21.052 | 21.052 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52098 | 0.52098 | 0.52098 | 0.0 | 2.40 Other | | 0.01952 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364764 ave 364764 max 364764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364764 Ave neighs/atom = 91.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.889754446757, Press = 0.876164741410865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11136.084 -11136.084 -11267.001 -11267.001 253.26809 253.26809 69379.935 69379.935 632.66916 632.66916 15000 -11134.548 -11134.548 -11265.85 -11265.85 254.0121 254.0121 69528.057 69528.057 -1448.7645 -1448.7645 Loop time of 21.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.840 hours/ns, 47.564 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.493 | 20.493 | 20.493 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39232 | 0.39232 | 0.39232 | 0.0 | 1.87 Other | | 0.01983 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364294 ave 364294 max 364294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364294 Ave neighs/atom = 91.0735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.922659031548, Press = 0.643108009547207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11134.548 -11134.548 -11265.85 -11265.85 254.0121 254.0121 69528.057 69528.057 -1448.7645 -1448.7645 16000 -11133.925 -11133.925 -11265.714 -11265.714 254.95411 254.95411 69431.667 69431.667 -36.638467 -36.638467 Loop time of 20.8959 on 1 procs for 1000 steps with 4000 atoms Performance: 4.135 ns/day, 5.804 hours/ns, 47.856 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.304 | 20.304 | 20.304 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12036 | 0.12036 | 0.12036 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45004 | 0.45004 | 0.45004 | 0.0 | 2.15 Other | | 0.02134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362660 ave 362660 max 362660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362660 Ave neighs/atom = 90.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.944586756486, Press = 0.742589634991949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11133.925 -11133.925 -11265.714 -11265.714 254.95411 254.95411 69431.667 69431.667 -36.638467 -36.638467 17000 -11133.769 -11133.769 -11265.405 -11265.405 254.65861 254.65861 69440.223 69440.223 -107.80367 -107.80367 Loop time of 22.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.267 hours/ns, 44.326 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.99 | 21.99 | 21.99 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057688 | 0.057688 | 0.057688 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41011 | 0.41011 | 0.41011 | 0.0 | 1.82 Other | | 0.1025 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363888 ave 363888 max 363888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363888 Ave neighs/atom = 90.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.83646215168, Press = 0.621238594805449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11133.769 -11133.769 -11265.405 -11265.405 254.65861 254.65861 69440.223 69440.223 -107.80367 -107.80367 18000 -11137.7 -11137.7 -11265.899 -11265.899 248.01027 248.01027 69461.78 69461.78 -513.21575 -513.21575 Loop time of 20.9657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.121 ns/day, 5.824 hours/ns, 47.697 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.277 | 20.277 | 20.277 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057631 | 0.057631 | 0.057631 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53419 | 0.53419 | 0.53419 | 0.0 | 2.55 Other | | 0.09672 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363320 ave 363320 max 363320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363320 Ave neighs/atom = 90.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.85363251207, Press = 0.996028504007217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11137.7 -11137.7 -11265.899 -11265.899 248.01027 248.01027 69461.78 69461.78 -513.21575 -513.21575 19000 -11131.27 -11131.27 -11264.868 -11264.868 258.45398 258.45398 69430.904 69430.904 150.85883 150.85883 Loop time of 21.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 4.020 ns/day, 5.970 hours/ns, 46.532 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.888 | 20.888 | 20.888 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4643 | 0.4643 | 0.4643 | 0.0 | 2.16 Other | | 0.01988 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363284 ave 363284 max 363284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363284 Ave neighs/atom = 90.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879112626375, Press = 1.27362599268008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11131.27 -11131.27 -11264.868 -11264.868 258.45398 258.45398 69430.904 69430.904 150.85883 150.85883 20000 -11135.036 -11135.036 -11264.553 -11264.553 250.5605 250.5605 69410.622 69410.622 380.85 380.85 Loop time of 20.9197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.802 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.36 | 20.36 | 20.36 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 1.83 Other | | 0.05989 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363630 ave 363630 max 363630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363630 Ave neighs/atom = 90.9075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893655597304, Press = 1.34935764761376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11135.036 -11135.036 -11264.553 -11264.553 250.5605 250.5605 69410.622 69410.622 380.85 380.85 21000 -11132.399 -11132.399 -11263.927 -11263.927 254.4509 254.4509 69449.642 69449.642 -111.39567 -111.39567 Loop time of 20.9397 on 1 procs for 1000 steps with 4000 atoms Performance: 4.126 ns/day, 5.817 hours/ns, 47.756 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.265 | 20.265 | 20.265 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1661 | 0.1661 | 0.1661 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43394 | 0.43394 | 0.43394 | 0.0 | 2.07 Other | | 0.07451 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364094 ave 364094 max 364094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364094 Ave neighs/atom = 91.0235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.819411987993, Press = -0.19992009783087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11132.399 -11132.399 -11263.927 -11263.927 254.4509 254.4509 69449.642 69449.642 -111.39567 -111.39567 22000 -11136.101 -11136.101 -11264.046 -11264.046 247.51905 247.51905 69445.158 69445.158 -81.355048 -81.355048 Loop time of 20.5976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.722 hours/ns, 48.549 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.007 | 20.007 | 20.007 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097764 | 0.097764 | 0.097764 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39309 | 0.39309 | 0.39309 | 0.0 | 1.91 Other | | 0.0998 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363502 ave 363502 max 363502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363502 Ave neighs/atom = 90.8755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.835014836898, Press = -0.0947949243543622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11136.101 -11136.101 -11264.046 -11264.046 247.51905 247.51905 69445.158 69445.158 -81.355048 -81.355048 23000 -11134.359 -11134.359 -11263.138 -11263.138 249.1314 249.1314 69530.929 69530.929 -1215.7759 -1215.7759 Loop time of 21.3094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.928 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.768 | 20.768 | 20.768 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057379 | 0.057379 | 0.057379 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46402 | 0.46402 | 0.46402 | 0.0 | 2.18 Other | | 0.01967 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363816 ave 363816 max 363816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363816 Ave neighs/atom = 90.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.793466044071, Press = -0.822773779240266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11134.359 -11134.359 -11263.138 -11263.138 249.1314 249.1314 69530.929 69530.929 -1215.7759 -1215.7759 24000 -11138.212 -11138.212 -11265.772 -11265.772 246.77271 246.77271 69499.953 69499.953 -1066.1046 -1066.1046 Loop time of 19.6622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.859 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.266 | 19.266 | 19.266 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057009 | 0.057009 | 0.057009 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31963 | 0.31963 | 0.31963 | 0.0 | 1.63 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362638 ave 362638 max 362638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362638 Ave neighs/atom = 90.6595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.75992755983, Press = -0.921418097077079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11138.212 -11138.212 -11265.772 -11265.772 246.77271 246.77271 69499.953 69499.953 -1066.1046 -1066.1046 25000 -11132.901 -11132.901 -11263.64 -11263.64 252.92295 252.92295 69487.156 69487.156 -599.85352 -599.85352 Loop time of 19.5257 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.215 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057499 | 0.057499 | 0.057499 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38148 | 0.38148 | 0.38148 | 0.0 | 1.95 Other | | 0.09001 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362896 ave 362896 max 362896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362896 Ave neighs/atom = 90.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.761389226198, Press = -1.29736688376517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11132.901 -11132.901 -11263.64 -11263.64 252.92295 252.92295 69487.156 69487.156 -599.85352 -599.85352 26000 -11136.418 -11136.418 -11265.342 -11265.342 249.41301 249.41301 69470.96 69470.96 -594.91284 -594.91284 Loop time of 20.2038 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.612 hours/ns, 49.496 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.468 | 19.468 | 19.468 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11758 | 0.11758 | 0.11758 | 0.0 | 0.58 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.59788 | 0.59788 | 0.59788 | 0.0 | 2.96 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363494 ave 363494 max 363494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363494 Ave neighs/atom = 90.8735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.789129850102, Press = 0.0409280370242364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11136.418 -11136.418 -11265.342 -11265.342 249.41301 249.41301 69470.96 69470.96 -594.91284 -594.91284 27000 -11130.525 -11130.525 -11263.102 -11263.102 256.4801 256.4801 69525.684 69525.684 -1092.2915 -1092.2915 Loop time of 20.07 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.826 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.439 | 19.439 | 19.439 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097835 | 0.097835 | 0.097835 | 0.0 | 0.49 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.47291 | 0.47291 | 0.47291 | 0.0 | 2.36 Other | | 0.05977 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363348 ave 363348 max 363348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363348 Ave neighs/atom = 90.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.748115962678, Press = -1.52586602780916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11130.525 -11130.525 -11263.102 -11263.102 256.4801 256.4801 69525.684 69525.684 -1092.2915 -1092.2915 28000 -11134.895 -11134.895 -11266.664 -11266.664 254.91622 254.91622 69424.303 69424.303 8.7778916 8.7778916 Loop time of 20.2998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.262 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.741 | 19.741 | 19.741 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4313 | 0.4313 | 0.4313 | 0.0 | 2.12 Other | | 0.01982 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363282 ave 363282 max 363282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363282 Ave neighs/atom = 90.8205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.794209975533, Press = -0.932232026627719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11134.895 -11134.895 -11266.664 -11266.664 254.91622 254.91622 69424.303 69424.303 8.7778916 8.7778916 29000 -11134.749 -11134.749 -11265.32 -11265.32 252.59721 252.59721 69364.558 69364.558 965.89177 965.89177 Loop time of 19.3513 on 1 procs for 1000 steps with 4000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.676 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.754 | 18.754 | 18.754 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097513 | 0.097513 | 0.097513 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.46221 | 0.46221 | 0.46221 | 0.0 | 2.39 Other | | 0.03779 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363508 ave 363508 max 363508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363508 Ave neighs/atom = 90.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.826325122396, Press = 0.67231175332411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11134.749 -11134.749 -11265.32 -11265.32 252.59721 252.59721 69364.558 69364.558 965.89177 965.89177 30000 -11135.289 -11135.289 -11265.922 -11265.922 252.71674 252.71674 69374.615 69374.615 796.92361 796.92361 Loop time of 20.9442 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.746 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.166 | 20.166 | 20.166 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19741 | 0.19741 | 0.19741 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56137 | 0.56137 | 0.56137 | 0.0 | 2.68 Other | | 0.01955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364770 ave 364770 max 364770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364770 Ave neighs/atom = 91.1925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.862543539394, Press = -0.355669236438875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11135.289 -11135.289 -11265.922 -11265.922 252.71674 252.71674 69374.615 69374.615 796.92361 796.92361 31000 -11130.095 -11130.095 -11262.228 -11262.228 255.6206 255.6206 69374.014 69374.014 1206.0379 1206.0379 Loop time of 19.7832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.367 ns/day, 5.495 hours/ns, 50.548 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.173 | 19.173 | 19.173 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057456 | 0.057456 | 0.057456 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47282 | 0.47282 | 0.47282 | 0.0 | 2.39 Other | | 0.07984 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364382 ave 364382 max 364382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364382 Ave neighs/atom = 91.0955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.872702136522, Press = 0.0490680039698988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11130.095 -11130.095 -11262.228 -11262.228 255.6206 255.6206 69374.014 69374.014 1206.0379 1206.0379 32000 -11134.457 -11134.457 -11267.22 -11267.22 256.8398 256.8398 69323.138 69323.138 1435.2012 1435.2012 Loop time of 21.1483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.085 ns/day, 5.875 hours/ns, 47.285 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.559 | 20.559 | 20.559 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13785 | 0.13785 | 0.13785 | 0.0 | 0.65 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39151 | 0.39151 | 0.39151 | 0.0 | 1.85 Other | | 0.05989 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364760 ave 364760 max 364760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364760 Ave neighs/atom = 91.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915986142133, Press = 0.682377879786883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11134.457 -11134.457 -11267.22 -11267.22 256.8398 256.8398 69323.138 69323.138 1435.2012 1435.2012 33000 -11130.891 -11130.891 -11261.636 -11261.636 252.93559 252.93559 69444.114 69444.114 176.17202 176.17202 Loop time of 19.7732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.493 hours/ns, 50.573 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.214 | 19.214 | 19.214 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38135 | 0.38135 | 0.38135 | 0.0 | 1.93 Other | | 0.05979 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365412 ave 365412 max 365412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365412 Ave neighs/atom = 91.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967861994993, Press = 0.69194215717123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11130.891 -11130.891 -11261.636 -11261.636 252.93559 252.93559 69444.114 69444.114 176.17202 176.17202 34000 -11137.008 -11137.008 -11267.036 -11267.036 251.54766 251.54766 69462.232 69462.232 -598.38184 -598.38184 Loop time of 20.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.184 ns/day, 5.736 hours/ns, 48.429 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.07 | 20.07 | 20.07 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.76 Output | 0.020079 | 0.020079 | 0.020079 | 0.0 | 0.10 Modify | 0.38119 | 0.38119 | 0.38119 | 0.0 | 1.85 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364442 ave 364442 max 364442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364442 Ave neighs/atom = 91.1105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.995698284094, Press = 0.343373344742173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11137.008 -11137.008 -11267.036 -11267.036 251.54766 251.54766 69462.232 69462.232 -598.38184 -598.38184 35000 -11130.781 -11130.781 -11264.122 -11264.122 257.95681 257.95681 69508.63 69508.63 -934.29777 -934.29777 Loop time of 19.4755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.347 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097602 | 0.097602 | 0.097602 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39269 | 0.39269 | 0.39269 | 0.0 | 2.02 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363122 ave 363122 max 363122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363122 Ave neighs/atom = 90.7805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.027963438826, Press = -0.82764408842155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11130.781 -11130.781 -11264.122 -11264.122 257.95681 257.95681 69508.63 69508.63 -934.29777 -934.29777 36000 -11130.781 -11130.781 -11261.998 -11261.998 253.84831 253.84831 69493.029 69493.029 -527.86143 -527.86143 Loop time of 21.0149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.111 ns/day, 5.837 hours/ns, 47.585 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.367 | 20.367 | 20.367 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47004 | 0.47004 | 0.47004 | 0.0 | 2.24 Other | | 0.03979 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363346 ave 363346 max 363346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363346 Ave neighs/atom = 90.8365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.068160774108, Press = -0.939639290772595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11130.781 -11130.781 -11261.998 -11261.998 253.84831 253.84831 69493.029 69493.029 -527.86143 -527.86143 37000 -11135.432 -11135.432 -11264.815 -11264.815 250.30148 250.30148 69466.022 69466.022 -451.78268 -451.78268 Loop time of 19.6298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.453 hours/ns, 50.943 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16799 | 0.16799 | 0.16799 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38147 | 0.38147 | 0.38147 | 0.0 | 1.94 Other | | 0.03999 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363306 ave 363306 max 363306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363306 Ave neighs/atom = 90.8265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.085481117365, Press = -0.391118010130798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11135.432 -11135.432 -11264.815 -11264.815 250.30148 250.30148 69466.022 69466.022 -451.78268 -451.78268 38000 -11130.797 -11130.797 -11262.526 -11262.526 254.83886 254.83886 69490.721 69490.721 -565.23403 -565.23403 Loop time of 19.8116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.475 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.159 | 19.159 | 19.159 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077387 | 0.077387 | 0.077387 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55558 | 0.55558 | 0.55558 | 0.0 | 2.80 Other | | 0.01974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363472 ave 363472 max 363472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363472 Ave neighs/atom = 90.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.118396781412, Press = -0.477429645942542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11130.797 -11130.797 -11262.526 -11262.526 254.83886 254.83886 69490.721 69490.721 -565.23403 -565.23403 39000 -11135.463 -11135.463 -11264.93 -11264.93 250.46261 250.46261 69436.91 69436.91 -48.129918 -48.129918 Loop time of 20.007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.557 hours/ns, 49.983 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.379 | 19.379 | 19.379 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.64 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.44054 | 0.44054 | 0.44054 | 0.0 | 2.20 Other | | 0.05961 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363718 ave 363718 max 363718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363718 Ave neighs/atom = 90.9295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.118736384454, Press = -0.373007002220576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11135.463 -11135.463 -11264.93 -11264.93 250.46261 250.46261 69436.91 69436.91 -48.129918 -48.129918 40000 -11135.147 -11135.147 -11264.636 -11264.636 250.50484 250.50484 69484.147 69484.147 -723.12059 -723.12059 Loop time of 20.8981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.134 ns/day, 5.805 hours/ns, 47.851 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.405 | 20.405 | 20.405 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.51 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36546 | 0.36546 | 0.36546 | 0.0 | 1.75 Other | | 0.01958 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364250 ave 364250 max 364250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364250 Ave neighs/atom = 91.0625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.149620053497, Press = -0.461588803320861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11135.147 -11135.147 -11264.636 -11264.636 250.50484 250.50484 69484.147 69484.147 -723.12059 -723.12059 41000 -11132.395 -11132.395 -11263.838 -11263.838 254.28426 254.28426 69502.386 69502.386 -872.10887 -872.10887 Loop time of 19.8285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.508 hours/ns, 50.432 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.249 | 19.249 | 19.249 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44134 | 0.44134 | 0.44134 | 0.0 | 2.23 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363650 ave 363650 max 363650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363650 Ave neighs/atom = 90.9125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.123901378297, Press = -0.631651481185932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11132.395 -11132.395 -11263.838 -11263.838 254.28426 254.28426 69502.386 69502.386 -872.10887 -872.10887 42000 -11138.981 -11138.981 -11265.533 -11265.533 244.82492 244.82492 69427.604 69427.604 -17.842733 -17.842733 Loop time of 20.5966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.721 hours/ns, 48.552 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.905 | 19.905 | 19.905 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15744 | 0.15744 | 0.15744 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51483 | 0.51483 | 0.51483 | 0.0 | 2.50 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363204 ave 363204 max 363204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363204 Ave neighs/atom = 90.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.096797205503, Press = -1.15596268019383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11138.981 -11138.981 -11265.533 -11265.533 244.82492 244.82492 69427.604 69427.604 -17.842733 -17.842733 43000 -11133.652 -11133.652 -11263.956 -11263.956 252.08145 252.08145 69429.813 69429.813 178.07682 178.07682 Loop time of 19.5869 on 1 procs for 1000 steps with 4000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.055 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.007 | 19.007 | 19.007 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077731 | 0.077731 | 0.077731 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44177 | 0.44177 | 0.44177 | 0.0 | 2.26 Other | | 0.05993 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364022 ave 364022 max 364022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364022 Ave neighs/atom = 91.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.11319578928, Press = -1.22952557232889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11133.652 -11133.652 -11263.956 -11263.956 252.08145 252.08145 69429.813 69429.813 178.07682 178.07682 44000 -11134.6 -11134.6 -11265.787 -11265.787 253.79141 253.79141 69415.759 69415.759 200.54547 200.54547 Loop time of 20.6751 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.743 hours/ns, 48.367 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.148 | 20.148 | 20.148 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097055 | 0.097055 | 0.097055 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37063 | 0.37063 | 0.37063 | 0.0 | 1.79 Other | | 0.05975 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364322 ave 364322 max 364322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364322 Ave neighs/atom = 91.0805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.132658794628, Press = -0.815612308815442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11134.6 -11134.6 -11265.787 -11265.787 253.79141 253.79141 69415.759 69415.759 200.54547 200.54547 45000 -11134.749 -11134.749 -11265.25 -11265.25 252.46346 252.46346 69414.817 69414.817 252.41889 252.41889 Loop time of 19.8033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.497 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.195 | 19.195 | 19.195 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097114 | 0.097114 | 0.097114 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47138 | 0.47138 | 0.47138 | 0.0 | 2.38 Other | | 0.03954 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364206 ave 364206 max 364206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364206 Ave neighs/atom = 91.0515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161324095266, Press = -0.413591686974714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11134.749 -11134.749 -11265.25 -11265.25 252.46346 252.46346 69414.817 69414.817 252.41889 252.41889 46000 -11133.063 -11133.063 -11264.169 -11264.169 253.63386 253.63386 69416.067 69416.067 344.97988 344.97988 Loop time of 20.6551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.183 ns/day, 5.738 hours/ns, 48.414 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.25 | 20.25 | 20.25 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097848 | 0.097848 | 0.097848 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26702 | 0.26702 | 0.26702 | 0.0 | 1.29 Other | | 0.03984 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364608 ave 364608 max 364608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364608 Ave neighs/atom = 91.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158315504309, Press = -0.437747378195544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11133.063 -11133.063 -11264.169 -11264.169 253.63386 253.63386 69416.067 69416.067 344.97988 344.97988 47000 -11134.262 -11134.262 -11265.327 -11265.327 253.55351 253.55351 69366.572 69366.572 944.68211 944.68211 Loop time of 19.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.672 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.277 | 19.277 | 19.277 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077163 | 0.077163 | 0.077163 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34116 | 0.34116 | 0.34116 | 0.0 | 1.73 Other | | 0.03942 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364128 ave 364128 max 364128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364128 Ave neighs/atom = 91.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190216765142, Press = -0.374301761713851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11134.262 -11134.262 -11265.327 -11265.327 253.55351 253.55351 69366.572 69366.572 944.68211 944.68211 48000 -11132.081 -11132.081 -11263.386 -11263.386 254.01947 254.01947 69372.652 69372.652 1062.8775 1062.8775 Loop time of 19.8405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.402 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46987 | 0.46987 | 0.46987 | 0.0 | 2.37 Other | | 0.0397 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364826 ave 364826 max 364826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364826 Ave neighs/atom = 91.2065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.20563951896, Press = 0.301418919764268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11132.081 -11132.081 -11263.386 -11263.386 254.01947 254.01947 69372.652 69372.652 1062.8775 1062.8775 49000 -11134.443 -11134.443 -11264.317 -11264.317 251.25022 251.25022 69423.37 69423.37 251.85869 251.85869 Loop time of 20.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.818 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.925 | 19.925 | 19.925 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.62 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.39157 | 0.39157 | 0.39157 | 0.0 | 1.91 Other | | 0.03979 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364692 ave 364692 max 364692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364692 Ave neighs/atom = 91.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.209945113728, Press = -0.326708300009089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11134.443 -11134.443 -11264.317 -11264.317 251.25022 251.25022 69423.37 69423.37 251.85869 251.85869 50000 -11135.618 -11135.618 -11265.93 -11265.93 252.09678 252.09678 69393.405 69393.405 492.18524 492.18524 Loop time of 19.5671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.106 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.983 | 18.983 | 18.983 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076848 | 0.076848 | 0.076848 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48735 | 0.48735 | 0.48735 | 0.0 | 2.49 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363870 ave 363870 max 363870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363870 Ave neighs/atom = 90.9675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.200375691516, Press = -0.200757181963163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11135.618 -11135.618 -11265.93 -11265.93 252.09678 252.09678 69393.405 69393.405 492.18524 492.18524 51000 -11137.866 -11137.866 -11265.501 -11265.501 246.91863 246.91863 69355.132 69355.132 1058.3267 1058.3267 Loop time of 20.8838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.137 ns/day, 5.801 hours/ns, 47.884 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.275 | 20.275 | 20.275 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46083 | 0.46083 | 0.46083 | 0.0 | 2.21 Other | | 0.01982 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364366 ave 364366 max 364366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364366 Ave neighs/atom = 91.0915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 69435.5652701903 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0