# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.654274336993694*${_u_distance} variable latticeconst_converted equal 3.654274336993694*1 lattice bcc ${latticeconst_converted} lattice bcc 3.65427433699369 Lattice spacing in x,y,z = 3.65427 3.65427 3.65427 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.5427 36.5427 36.5427) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000221014 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48798.1596979135 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*1*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48798.1596979135*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48798.1596979135 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.59 | 17.59 | 17.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11658.305 -11658.305 -11728.884 -11728.884 273.15 273.15 48798.16 48798.16 1544.8801 1544.8801 1000 -11778.163 -11778.163 -11857.111 -11857.111 305.53721 305.53721 48682.68 48682.68 -638.32889 -638.32889 Loop time of 45.4771 on 1 procs for 1000 steps with 2000 atoms Performance: 1.900 ns/day, 12.633 hours/ns, 21.989 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.721 | 43.721 | 43.721 | 0.0 | 96.14 Neigh | 1.0494 | 1.0494 | 1.0494 | 0.0 | 2.31 Comm | 0.42345 | 0.42345 | 0.42345 | 0.0 | 0.93 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24509 | 0.24509 | 0.24509 | 0.0 | 0.54 Other | | 0.03861 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17309 ave 17309 max 17309 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: 2.96662e+06 ave 2.96662e+06 max 2.96662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2966618 Ave neighs/atom = 1483.31 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.59 | 17.59 | 17.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11778.163 -11778.163 -11857.111 -11857.111 305.53721 305.53721 48682.68 48682.68 -638.32889 -638.32889 2000 -11853.802 -11853.802 -11922.683 -11922.683 266.57809 266.57809 48481.114 48481.114 1207.1462 1207.1462 Loop time of 42.6867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.857 hours/ns, 23.427 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.781 | 41.781 | 41.781 | 0.0 | 97.88 Neigh | 0.21374 | 0.21374 | 0.21374 | 0.0 | 0.50 Comm | 0.31825 | 0.31825 | 0.31825 | 0.0 | 0.75 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.33509 | 0.33509 | 0.33509 | 0.0 | 0.79 Other | | 0.03856 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17297 ave 17297 max 17297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96655e+06 ave 2.96655e+06 max 2.96655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2966546 Ave neighs/atom = 1483.27 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11853.802 -11853.802 -11922.683 -11922.683 266.57809 266.57809 48481.114 48481.114 1207.1462 1207.1462 3000 -11849.41 -11849.41 -11921.359 -11921.359 278.44781 278.44781 48510.77 48510.77 -216.5849 -216.5849 Loop time of 39.474 on 1 procs for 1000 steps with 2000 atoms Performance: 2.189 ns/day, 10.965 hours/ns, 25.333 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.821 | 38.821 | 38.821 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30703 | 0.30703 | 0.30703 | 0.0 | 0.78 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.3067 | 0.3067 | 0.3067 | 0.0 | 0.78 Other | | 0.0388 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17310 ave 17310 max 17310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97436e+06 ave 2.97436e+06 max 2.97436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974356 Ave neighs/atom = 1487.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11849.41 -11849.41 -11921.359 -11921.359 278.44781 278.44781 48510.77 48510.77 -216.5849 -216.5849 4000 -11854.355 -11854.355 -11924.218 -11924.218 270.38076 270.38076 48524.7 48524.7 -1534.8678 -1534.8678 Loop time of 35.8643 on 1 procs for 1000 steps with 2000 atoms Performance: 2.409 ns/day, 9.962 hours/ns, 27.883 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.331 | 35.331 | 35.331 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22652 | 0.22652 | 0.22652 | 0.0 | 0.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22856 | 0.22856 | 0.22856 | 0.0 | 0.64 Other | | 0.07855 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17296 ave 17296 max 17296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97214e+06 ave 2.97214e+06 max 2.97214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972142 Ave neighs/atom = 1486.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11854.355 -11854.355 -11924.218 -11924.218 270.38076 270.38076 48524.7 48524.7 -1534.8678 -1534.8678 5000 -11852.936 -11852.936 -11923.574 -11923.574 273.37674 273.37674 48446.173 48446.173 3704.0331 3704.0331 Loop time of 34.7266 on 1 procs for 1000 steps with 2000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.796 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.108 | 34.108 | 34.108 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35562 | 0.35562 | 0.35562 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.47 Other | | 0.09905 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17228 ave 17228 max 17228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9711e+06 ave 2.9711e+06 max 2.9711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971104 Ave neighs/atom = 1485.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.078172956097, Press = 621.66129948809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11852.936 -11852.936 -11923.574 -11923.574 273.37674 273.37674 48446.173 48446.173 3704.0331 3704.0331 6000 -11851.846 -11851.846 -11923.054 -11923.054 275.58505 275.58505 48552.144 48552.144 -3101.9961 -3101.9961 Loop time of 35.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 2.455 ns/day, 9.777 hours/ns, 28.413 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.72 | 34.72 | 34.72 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28491 | 0.28491 | 0.28491 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.43 Other | | 0.03868 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9753e+06 ave 2.9753e+06 max 2.9753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2975296 Ave neighs/atom = 1487.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.675459891849, Press = 61.7051588786811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11851.846 -11851.846 -11923.054 -11923.054 275.58505 275.58505 48552.144 48552.144 -3101.9961 -3101.9961 7000 -11853.451 -11853.451 -11924.772 -11924.772 276.01702 276.01702 48493.452 48493.452 547.84826 547.84826 Loop time of 35.5086 on 1 procs for 1000 steps with 2000 atoms Performance: 2.433 ns/day, 9.863 hours/ns, 28.162 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.083 | 35.083 | 35.083 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25242 | 0.25242 | 0.25242 | 0.0 | 0.71 Other | | 0.01841 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17288 ave 17288 max 17288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96852e+06 ave 2.96852e+06 max 2.96852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2968520 Ave neighs/atom = 1484.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.371163302539, Press = 5.77639248843842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11853.451 -11853.451 -11924.772 -11924.772 276.01702 276.01702 48493.452 48493.452 547.84826 547.84826 8000 -11849.018 -11849.018 -11922.479 -11922.479 284.30188 284.30188 48492.69 48492.69 971.93387 971.93387 Loop time of 34.0246 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.451 hours/ns, 29.391 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.678 | 33.678 | 33.678 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1746 | 0.1746 | 0.1746 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.093618 | 0.093618 | 0.093618 | 0.0 | 0.28 Other | | 0.07872 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97207e+06 ave 2.97207e+06 max 2.97207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972072 Ave neighs/atom = 1486.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.095626812403, Press = 21.0112432532725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11849.018 -11849.018 -11922.479 -11922.479 284.30188 284.30188 48492.69 48492.69 971.93387 971.93387 9000 -11853.937 -11853.937 -11924.857 -11924.857 274.46405 274.46405 48500.083 48500.083 -72.842709 -72.842709 Loop time of 35.3664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.443 ns/day, 9.824 hours/ns, 28.275 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.799 | 34.799 | 34.799 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22547 | 0.22547 | 0.22547 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.303 | 0.303 | 0.303 | 0.0 | 0.86 Other | | 0.03884 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17292 ave 17292 max 17292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97271e+06 ave 2.97271e+06 max 2.97271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972708 Ave neighs/atom = 1486.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.091159921444, Press = 8.50902594940404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11853.937 -11853.937 -11924.857 -11924.857 274.46405 274.46405 48500.083 48500.083 -72.842709 -72.842709 10000 -11850.047 -11850.047 -11922.86 -11922.86 281.79593 281.79593 48513.446 48513.446 -503.52931 -503.52931 Loop time of 34.6312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.495 ns/day, 9.620 hours/ns, 28.876 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.008 | 34.008 | 34.008 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34051 | 0.34051 | 0.34051 | 0.0 | 0.98 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21379 | 0.21379 | 0.21379 | 0.0 | 0.62 Other | | 0.06872 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17300 ave 17300 max 17300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97241e+06 ave 2.97241e+06 max 2.97241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972410 Ave neighs/atom = 1486.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.448482214861, Press = 14.9501064641557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11850.047 -11850.047 -11922.86 -11922.86 281.79593 281.79593 48513.446 48513.446 -503.52931 -503.52931 11000 -11852.541 -11852.541 -11923.056 -11923.056 272.90056 272.90056 48526.388 48526.388 -1488.7475 -1488.7475 Loop time of 35.8133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.948 hours/ns, 27.923 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.33 | 35.33 | 35.33 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2164 | 0.2164 | 0.2164 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20766 | 0.20766 | 0.20766 | 0.0 | 0.58 Other | | 0.05904 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97106e+06 ave 2.97106e+06 max 2.97106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971062 Ave neighs/atom = 1485.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.231823651362, Press = 1.07345805939994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11852.541 -11852.541 -11923.056 -11923.056 272.90056 272.90056 48526.388 48526.388 -1488.7475 -1488.7475 12000 -11854.5 -11854.5 -11924.459 -11924.459 270.74853 270.74853 48480.8 48480.8 1300.1715 1300.1715 Loop time of 34.3912 on 1 procs for 1000 steps with 2000 atoms Performance: 2.512 ns/day, 9.553 hours/ns, 29.077 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.023 | 34.023 | 34.023 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19347 | 0.19347 | 0.19347 | 0.0 | 0.56 Other | | 0.05881 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17270 ave 17270 max 17270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97021e+06 ave 2.97021e+06 max 2.97021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970206 Ave neighs/atom = 1485.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.187398093787, Press = 9.66627016681382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11854.5 -11854.5 -11924.459 -11924.459 270.74853 270.74853 48480.8 48480.8 1300.1715 1300.1715 13000 -11852.741 -11852.741 -11924.432 -11924.432 277.44908 277.44908 48521.455 48521.455 -1431.1743 -1431.1743 Loop time of 32.6846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.079 hours/ns, 30.595 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.191 | 32.191 | 32.191 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25968 | 0.25968 | 0.25968 | 0.0 | 0.79 Other | | 0.07875 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17290 ave 17290 max 17290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97339e+06 ave 2.97339e+06 max 2.97339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973386 Ave neighs/atom = 1486.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.941887477689, Press = 1.43596035257847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11852.741 -11852.741 -11924.432 -11924.432 277.44908 277.44908 48521.455 48521.455 -1431.1743 -1431.1743 14000 -11853.943 -11853.943 -11924.458 -11924.458 272.90065 272.90065 48473.599 48473.599 1701.7156 1701.7156 Loop time of 35.7226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.993 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.213 | 35.213 | 35.213 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29682 | 0.29682 | 0.29682 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19363 | 0.19363 | 0.19363 | 0.0 | 0.54 Other | | 0.01882 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17285 ave 17285 max 17285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97059e+06 ave 2.97059e+06 max 2.97059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970590 Ave neighs/atom = 1485.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.616667384493, Press = 7.00496311256187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11853.943 -11853.943 -11924.458 -11924.458 272.90065 272.90065 48473.599 48473.599 1701.7156 1701.7156 15000 -11851.368 -11851.368 -11924.332 -11924.332 282.37998 282.37998 48528.189 48528.189 -1773.0981 -1773.0981 Loop time of 35.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.403 ns/day, 9.988 hours/ns, 27.811 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.43 | 35.43 | 35.43 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27541 | 0.27541 | 0.27541 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23262 | 0.23262 | 0.23262 | 0.0 | 0.65 Other | | 0.01915 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17274 ave 17274 max 17274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97377e+06 ave 2.97377e+06 max 2.97377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973772 Ave neighs/atom = 1486.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.649092259968, Press = 5.85474153975772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11851.368 -11851.368 -11924.332 -11924.332 282.37998 282.37998 48528.189 48528.189 -1773.0981 -1773.0981 16000 -11850.984 -11850.984 -11924.085 -11924.085 282.90779 282.90779 48480.818 48480.818 1434.9182 1434.9182 Loop time of 35.6044 on 1 procs for 1000 steps with 2000 atoms Performance: 2.427 ns/day, 9.890 hours/ns, 28.086 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.117 | 35.117 | 35.117 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2357 | 0.2357 | 0.2357 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21302 | 0.21302 | 0.21302 | 0.0 | 0.60 Other | | 0.03857 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17325 ave 17325 max 17325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97019e+06 ave 2.97019e+06 max 2.97019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970188 Ave neighs/atom = 1485.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.605166513577, Press = 1.9463858801899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11850.984 -11850.984 -11924.085 -11924.085 282.90779 282.90779 48480.818 48480.818 1434.9182 1434.9182 17000 -11853.45 -11853.45 -11923.887 -11923.887 272.59794 272.59794 48488.822 48488.822 970.82651 970.82651 Loop time of 35.51 on 1 procs for 1000 steps with 2000 atoms Performance: 2.433 ns/day, 9.864 hours/ns, 28.161 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.882 | 34.882 | 34.882 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31639 | 0.31639 | 0.31639 | 0.0 | 0.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23307 | 0.23307 | 0.23307 | 0.0 | 0.66 Other | | 0.07858 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97384e+06 ave 2.97384e+06 max 2.97384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973844 Ave neighs/atom = 1486.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.783144044777, Press = 5.87312704638795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11853.45 -11853.45 -11923.887 -11923.887 272.59794 272.59794 48488.822 48488.822 970.82651 970.82651 18000 -11852.356 -11852.356 -11923.72 -11923.72 276.18499 276.18499 48528.048 48528.048 -1657.0846 -1657.0846 Loop time of 35.2687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.797 hours/ns, 28.354 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.781 | 34.781 | 34.781 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23545 | 0.23545 | 0.23545 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19309 | 0.19309 | 0.19309 | 0.0 | 0.55 Other | | 0.0589 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17313 ave 17313 max 17313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97289e+06 ave 2.97289e+06 max 2.97289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972886 Ave neighs/atom = 1486.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.732124151206, Press = 2.66153620061959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11852.356 -11852.356 -11923.72 -11923.72 276.18499 276.18499 48528.048 48528.048 -1657.0846 -1657.0846 19000 -11854.595 -11854.595 -11924.239 -11924.239 269.52849 269.52849 48480.246 48480.246 1404.0754 1404.0754 Loop time of 35.6792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.422 ns/day, 9.911 hours/ns, 28.028 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.123 | 35.123 | 35.123 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23517 | 0.23517 | 0.23517 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28252 | 0.28252 | 0.28252 | 0.0 | 0.79 Other | | 0.03864 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17250 ave 17250 max 17250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97035e+06 ave 2.97035e+06 max 2.97035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970352 Ave neighs/atom = 1485.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.670083505823, Press = 2.54727641477502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11854.595 -11854.595 -11924.239 -11924.239 269.52849 269.52849 48480.246 48480.246 1404.0754 1404.0754 20000 -11855.195 -11855.195 -11924.909 -11924.909 269.79941 269.79941 48495.741 48495.741 122.21688 122.21688 Loop time of 37.8862 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.524 hours/ns, 26.395 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.46 | 37.46 | 37.46 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19563 | 0.19563 | 0.19563 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19215 | 0.19215 | 0.19215 | 0.0 | 0.51 Other | | 0.03857 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97334e+06 ave 2.97334e+06 max 2.97334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973344 Ave neighs/atom = 1486.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.357599784266, Press = 3.48736016620989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11855.195 -11855.195 -11924.909 -11924.909 269.79941 269.79941 48495.741 48495.741 122.21688 122.21688 21000 -11850.233 -11850.233 -11921.085 -11921.085 274.20445 274.20445 48503.921 48503.921 343.81322 343.81322 Loop time of 41.6192 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.561 hours/ns, 24.027 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.113 | 41.113 | 41.113 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17589 | 0.17589 | 0.17589 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29181 | 0.29181 | 0.29181 | 0.0 | 0.70 Other | | 0.0387 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9725e+06 ave 2.9725e+06 max 2.9725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972500 Ave neighs/atom = 1486.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.337006090884, Press = 2.19148413409463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11850.233 -11850.233 -11921.085 -11921.085 274.20445 274.20445 48503.921 48503.921 343.81322 343.81322 22000 -11851.885 -11851.885 -11923.129 -11923.129 275.72229 275.72229 48521.799 48521.799 -1116.4854 -1116.4854 Loop time of 40.6294 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.286 hours/ns, 24.613 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.086 | 40.086 | 40.086 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23455 | 0.23455 | 0.23455 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27054 | 0.27054 | 0.27054 | 0.0 | 0.67 Other | | 0.03851 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17292 ave 17292 max 17292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97173e+06 ave 2.97173e+06 max 2.97173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971732 Ave neighs/atom = 1485.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.293555709475, Press = 3.16570869695891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11851.885 -11851.885 -11923.129 -11923.129 275.72229 275.72229 48521.799 48521.799 -1116.4854 -1116.4854 23000 -11856.433 -11856.433 -11924.369 -11924.369 262.92026 262.92026 48494.232 48494.232 435.02983 435.02983 Loop time of 40.633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.287 hours/ns, 24.611 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.763 | 39.763 | 39.763 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33605 | 0.33605 | 0.33605 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.45471 | 0.45471 | 0.45471 | 0.0 | 1.12 Other | | 0.07884 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17311 ave 17311 max 17311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97059e+06 ave 2.97059e+06 max 2.97059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970592 Ave neighs/atom = 1485.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.188256226745, Press = 1.23091814190268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11856.433 -11856.433 -11924.369 -11924.369 262.92026 262.92026 48494.232 48494.232 435.02983 435.02983 24000 -11852.476 -11852.476 -11923.561 -11923.561 275.10626 275.10626 48494.082 48494.082 602.58914 602.58914 Loop time of 38.2241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.618 hours/ns, 26.161 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.724 | 37.724 | 37.724 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27511 | 0.27511 | 0.27511 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2012 | 0.2012 | 0.2012 | 0.0 | 0.53 Other | | 0.02333 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17250 ave 17250 max 17250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97253e+06 ave 2.97253e+06 max 2.97253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972526 Ave neighs/atom = 1486.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.06976097312, Press = 3.11673319991451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11852.476 -11852.476 -11923.561 -11923.561 275.10626 275.10626 48494.082 48494.082 602.58914 602.58914 25000 -11855.14 -11855.14 -11924.718 -11924.718 269.27352 269.27352 48512.544 48512.544 -833.80271 -833.80271 Loop time of 37.4887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.675 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.933 | 36.933 | 36.933 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22582 | 0.22582 | 0.22582 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27123 | 0.27123 | 0.27123 | 0.0 | 0.72 Other | | 0.05841 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17272 ave 17272 max 17272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97239e+06 ave 2.97239e+06 max 2.97239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972394 Ave neighs/atom = 1486.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.029950375169, Press = 1.95722246198286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11855.14 -11855.14 -11924.718 -11924.718 269.27352 269.27352 48512.544 48512.544 -833.80271 -833.80271 26000 -11853.44 -11853.44 -11925.382 -11925.382 278.42313 278.42313 48477.403 48477.403 1378.9189 1378.9189 Loop time of 37.6073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.446 hours/ns, 26.591 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.07 | 37.07 | 37.07 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20578 | 0.20578 | 0.20578 | 0.0 | 0.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25246 | 0.25246 | 0.25246 | 0.0 | 0.67 Other | | 0.07882 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17272 ave 17272 max 17272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97153e+06 ave 2.97153e+06 max 2.97153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971534 Ave neighs/atom = 1485.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.047852730819, Press = 1.68071035983545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11853.44 -11853.44 -11925.382 -11925.382 278.42313 278.42313 48477.403 48477.403 1378.9189 1378.9189 27000 -11850.141 -11850.141 -11921.773 -11921.773 277.22056 277.22056 48535.29 48535.29 -1753.1725 -1753.1725 Loop time of 37.9149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.375 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.451 | 37.451 | 37.451 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19492 | 0.19492 | 0.19492 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21072 | 0.21072 | 0.21072 | 0.0 | 0.56 Other | | 0.0585 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17294 ave 17294 max 17294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97338e+06 ave 2.97338e+06 max 2.97338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973376 Ave neighs/atom = 1486.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.019831933313, Press = 2.50870867566272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11850.141 -11850.141 -11921.773 -11921.773 277.22056 277.22056 48535.29 48535.29 -1753.1725 -1753.1725 28000 -11853.783 -11853.783 -11923.603 -11923.603 270.21116 270.21116 48492.408 48492.408 716.71363 716.71363 Loop time of 38.2467 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.624 hours/ns, 26.146 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.667 | 37.667 | 37.667 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27555 | 0.27555 | 0.27555 | 0.0 | 0.72 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25194 | 0.25194 | 0.25194 | 0.0 | 0.66 Other | | 0.05194 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17268 ave 17268 max 17268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96984e+06 ave 2.96984e+06 max 2.96984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969838 Ave neighs/atom = 1484.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.068082763443, Press = -0.53897616395638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11853.783 -11853.783 -11923.603 -11923.603 270.21116 270.21116 48492.408 48492.408 716.71363 716.71363 29000 -11851.021 -11851.021 -11922.22 -11922.22 275.54449 275.54449 48494.607 48494.607 773.99852 773.99852 Loop time of 37.7184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.291 ns/day, 10.477 hours/ns, 26.512 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.164 | 37.164 | 37.164 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30501 | 0.30501 | 0.30501 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23076 | 0.23076 | 0.23076 | 0.0 | 0.61 Other | | 0.01873 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17262 ave 17262 max 17262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9725e+06 ave 2.9725e+06 max 2.9725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972496 Ave neighs/atom = 1486.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.187692180889, Press = 2.52222251026479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11851.021 -11851.021 -11922.22 -11922.22 275.54449 275.54449 48494.607 48494.607 773.99852 773.99852 30000 -11853.281 -11853.281 -11924.095 -11924.095 274.05892 274.05892 48511.807 48511.807 -688.93744 -688.93744 Loop time of 37.7199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.291 ns/day, 10.478 hours/ns, 26.511 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.154 | 37.154 | 37.154 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21571 | 0.21571 | 0.21571 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29115 | 0.29115 | 0.29115 | 0.0 | 0.77 Other | | 0.05857 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17282 ave 17282 max 17282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97264e+06 ave 2.97264e+06 max 2.97264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972638 Ave neighs/atom = 1486.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.207434801285, Press = 1.09321380987709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11853.281 -11853.281 -11924.095 -11924.095 274.05892 274.05892 48511.807 48511.807 -688.93744 -688.93744 31000 -11852.664 -11852.664 -11922.767 -11922.767 271.30456 271.30456 48495.413 48495.413 616.01492 616.01492 Loop time of 38.1423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.265 ns/day, 10.595 hours/ns, 26.218 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.584 | 37.584 | 37.584 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21482 | 0.21482 | 0.21482 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.32496 | 0.32496 | 0.32496 | 0.0 | 0.85 Other | | 0.01857 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97107e+06 ave 2.97107e+06 max 2.97107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971074 Ave neighs/atom = 1485.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.308243272295, Press = 2.05449717792777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11852.664 -11852.664 -11922.767 -11922.767 271.30456 271.30456 48495.413 48495.413 616.01492 616.01492 32000 -11851.522 -11851.522 -11921.855 -11921.855 272.19902 272.19902 48514.262 48514.262 -463.09747 -463.09747 Loop time of 37.4376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.711 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.02 | 37.02 | 37.02 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21236 | 0.21236 | 0.21236 | 0.0 | 0.57 Other | | 0.05862 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9722e+06 ave 2.9722e+06 max 2.9722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972196 Ave neighs/atom = 1486.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.301395672424, Press = 0.635246729699067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11851.522 -11851.522 -11921.855 -11921.855 272.19902 272.19902 48514.262 48514.262 -463.09747 -463.09747 33000 -11855.505 -11855.505 -11924.221 -11924.221 265.93772 265.93772 48462.042 48462.042 2479.8126 2479.8126 Loop time of 36.5054 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.140 hours/ns, 27.393 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.839 | 35.839 | 35.839 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31625 | 0.31625 | 0.31625 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 0.85 Other | | 0.03878 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17262 ave 17262 max 17262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97125e+06 ave 2.97125e+06 max 2.97125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971248 Ave neighs/atom = 1485.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.305703754137, Press = 2.15699687411364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11855.505 -11855.505 -11924.221 -11924.221 265.93772 265.93772 48462.042 48462.042 2479.8126 2479.8126 34000 -11853.796 -11853.796 -11922.53 -11922.53 266.01063 266.01063 48525.846 48525.846 -1434.6069 -1434.6069 Loop time of 37.287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.317 ns/day, 10.357 hours/ns, 26.819 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.701 | 36.701 | 36.701 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19531 | 0.19531 | 0.19531 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31161 | 0.31161 | 0.31161 | 0.0 | 0.84 Other | | 0.07873 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17302 ave 17302 max 17302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97476e+06 ave 2.97476e+06 max 2.97476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974758 Ave neighs/atom = 1487.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.341616870831, Press = 1.31512470824039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11853.796 -11853.796 -11922.53 -11922.53 266.01063 266.01063 48525.846 48525.846 -1434.6069 -1434.6069 35000 -11850.667 -11850.667 -11922.531 -11922.531 278.12137 278.12137 48478.587 48478.587 1759.3778 1759.3778 Loop time of 37.4363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.712 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.892 | 36.892 | 36.892 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26313 | 0.26313 | 0.26313 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22241 | 0.22241 | 0.22241 | 0.0 | 0.59 Other | | 0.05895 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17270 ave 17270 max 17270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97039e+06 ave 2.97039e+06 max 2.97039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970390 Ave neighs/atom = 1485.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387435825076, Press = 0.677440700694636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11850.667 -11850.667 -11922.531 -11922.531 278.12137 278.12137 48478.587 48478.587 1759.3778 1759.3778 36000 -11853.789 -11853.789 -11923.285 -11923.285 268.95945 268.95945 48509.182 48509.182 -410.58532 -410.58532 Loop time of 37.1883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.323 ns/day, 10.330 hours/ns, 26.890 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.704 | 36.704 | 36.704 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25538 | 0.25538 | 0.25538 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1704 | 0.1704 | 0.1704 | 0.0 | 0.46 Other | | 0.05856 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97301e+06 ave 2.97301e+06 max 2.97301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973014 Ave neighs/atom = 1486.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.471151862844, Press = 3.07439312088587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11853.789 -11853.789 -11923.285 -11923.285 268.95945 268.95945 48509.182 48509.182 -410.58532 -410.58532 37000 -11851.807 -11851.807 -11922.658 -11922.658 274.20002 274.20002 48531.893 48531.893 -1572.4096 -1572.4096 Loop time of 38.2234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.618 hours/ns, 26.162 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.637 | 37.637 | 37.637 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2455 | 0.2455 | 0.2455 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28181 | 0.28181 | 0.28181 | 0.0 | 0.74 Other | | 0.05876 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17260 ave 17260 max 17260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97133e+06 ave 2.97133e+06 max 2.97133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971332 Ave neighs/atom = 1485.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.483729698753, Press = 0.441348490781335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11851.807 -11851.807 -11922.658 -11922.658 274.20002 274.20002 48531.893 48531.893 -1572.4096 -1572.4096 38000 -11853.365 -11853.365 -11925.169 -11925.169 277.8911 277.8911 48486.036 48486.036 919.89778 919.89778 Loop time of 36.9721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.270 hours/ns, 27.047 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.637 | 36.637 | 36.637 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1652 | 0.1652 | 0.1652 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.35 Other | | 0.03873 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17292 ave 17292 max 17292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97042e+06 ave 2.97042e+06 max 2.97042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970422 Ave neighs/atom = 1485.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.395219195175, Press = 1.60142331401506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11853.365 -11853.365 -11925.169 -11925.169 277.8911 277.8911 48486.036 48486.036 919.89778 919.89778 39000 -11855.873 -11855.873 -11925.602 -11925.602 269.85965 269.85965 48515.076 48515.076 -1115.2295 -1115.2295 Loop time of 37.6876 on 1 procs for 1000 steps with 2000 atoms Performance: 2.293 ns/day, 10.469 hours/ns, 26.534 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.056 | 37.056 | 37.056 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32127 | 0.32127 | 0.32127 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27186 | 0.27186 | 0.27186 | 0.0 | 0.72 Other | | 0.03863 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17264 ave 17264 max 17264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97328e+06 ave 2.97328e+06 max 2.97328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973280 Ave neighs/atom = 1486.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361981153828, Press = 0.787205617425748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11855.873 -11855.873 -11925.602 -11925.602 269.85965 269.85965 48515.076 48515.076 -1115.2295 -1115.2295 40000 -11851.451 -11851.451 -11921.946 -11921.946 272.82561 272.82561 48489.588 48489.588 1180.3144 1180.3144 Loop time of 37.464 on 1 procs for 1000 steps with 2000 atoms Performance: 2.306 ns/day, 10.407 hours/ns, 26.692 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.918 | 36.918 | 36.918 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21588 | 0.21588 | 0.21588 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29119 | 0.29119 | 0.29119 | 0.0 | 0.78 Other | | 0.03884 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17274 ave 17274 max 17274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97112e+06 ave 2.97112e+06 max 2.97112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971124 Ave neighs/atom = 1485.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.297464761674, Press = 1.95677370326682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11851.451 -11851.451 -11921.946 -11921.946 272.82561 272.82561 48489.588 48489.588 1180.3144 1180.3144 41000 -11849.757 -11849.757 -11923.091 -11923.091 283.81209 283.81209 48541.953 48541.953 -2488.3876 -2488.3876 Loop time of 36.4199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.372 ns/day, 10.117 hours/ns, 27.458 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.817 | 35.817 | 35.817 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33433 | 0.33433 | 0.33433 | 0.0 | 0.92 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24983 | 0.24983 | 0.24983 | 0.0 | 0.69 Other | | 0.01852 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97245e+06 ave 2.97245e+06 max 2.97245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972454 Ave neighs/atom = 1486.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.290952871899, Press = -0.249006835881066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11849.757 -11849.757 -11923.091 -11923.091 283.81209 283.81209 48541.953 48541.953 -2488.3876 -2488.3876 42000 -11853.787 -11853.787 -11923.143 -11923.143 268.41596 268.41596 48478.912 48478.912 1655.1373 1655.1373 Loop time of 35.1908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.416 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.805 | 34.805 | 34.805 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11469 | 0.11469 | 0.11469 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2524 | 0.2524 | 0.2524 | 0.0 | 0.72 Other | | 0.01864 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17258 ave 17258 max 17258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96905e+06 ave 2.96905e+06 max 2.96905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969054 Ave neighs/atom = 1484.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.34705354007, Press = 2.08777863059468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11853.787 -11853.787 -11923.143 -11923.143 268.41596 268.41596 48478.912 48478.912 1655.1373 1655.1373 43000 -11849.686 -11849.686 -11921.916 -11921.916 279.53559 279.53559 48547.74 48547.74 -2552.4593 -2552.4593 Loop time of 35.6099 on 1 procs for 1000 steps with 2000 atoms Performance: 2.426 ns/day, 9.892 hours/ns, 28.082 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.184 | 35.184 | 35.184 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1758 | 0.1758 | 0.1758 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1913 | 0.1913 | 0.1913 | 0.0 | 0.54 Other | | 0.05865 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17295 ave 17295 max 17295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97325e+06 ave 2.97325e+06 max 2.97325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973254 Ave neighs/atom = 1486.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40204627292, Press = 0.859446385758319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11849.686 -11849.686 -11921.916 -11921.916 279.53559 279.53559 48547.74 48547.74 -2552.4593 -2552.4593 44000 -11851.265 -11851.265 -11922.061 -11922.061 273.9884 273.9884 48482.2 48482.2 1667.4688 1667.4688 Loop time of 34.3845 on 1 procs for 1000 steps with 2000 atoms Performance: 2.513 ns/day, 9.551 hours/ns, 29.083 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.934 | 33.934 | 33.934 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26443 | 0.26443 | 0.26443 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13189 | 0.13189 | 0.13189 | 0.0 | 0.38 Other | | 0.05425 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17248 ave 17248 max 17248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96919e+06 ave 2.96919e+06 max 2.96919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969190 Ave neighs/atom = 1484.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.405581493564, Press = 1.33823373053816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11851.265 -11851.265 -11922.061 -11922.061 273.9884 273.9884 48482.2 48482.2 1667.4688 1667.4688 45000 -11851.825 -11851.825 -11922.33 -11922.33 272.86417 272.86417 48517.281 48517.281 -666.69742 -666.69742 Loop time of 34.4168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.510 ns/day, 9.560 hours/ns, 29.056 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.925 | 33.925 | 33.925 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26238 | 0.26238 | 0.26238 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17115 | 0.17115 | 0.17115 | 0.0 | 0.50 Other | | 0.05836 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17312 ave 17312 max 17312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97325e+06 ave 2.97325e+06 max 2.97325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973250 Ave neighs/atom = 1486.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.431440991011, Press = 1.21831995922824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11851.825 -11851.825 -11922.33 -11922.33 272.86417 272.86417 48517.281 48517.281 -666.69742 -666.69742 46000 -11855.589 -11855.589 -11923.544 -11923.544 262.9933 262.9933 48487.476 48487.476 997.50918 997.50918 Loop time of 35.0107 on 1 procs for 1000 steps with 2000 atoms Performance: 2.468 ns/day, 9.725 hours/ns, 28.563 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.686 | 34.686 | 34.686 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17169 | 0.17169 | 0.17169 | 0.0 | 0.49 Other | | 0.03849 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97071e+06 ave 2.97071e+06 max 2.97071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970706 Ave neighs/atom = 1485.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.381227848652, Press = 0.95926138604383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11855.589 -11855.589 -11923.544 -11923.544 262.9933 262.9933 48487.476 48487.476 997.50918 997.50918 47000 -11854.934 -11854.934 -11923.992 -11923.992 267.26052 267.26052 48493.407 48493.407 482.71751 482.71751 Loop time of 34.7611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.656 hours/ns, 28.768 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.317 | 34.317 | 34.317 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27141 | 0.27141 | 0.27141 | 0.0 | 0.78 Other | | 0.03851 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17260 ave 17260 max 17260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97264e+06 ave 2.97264e+06 max 2.97264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972642 Ave neighs/atom = 1486.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.36042448892, Press = 1.46947220097974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11854.934 -11854.934 -11923.992 -11923.992 267.26052 267.26052 48493.407 48493.407 482.71751 482.71751 48000 -11849.057 -11849.057 -11922.046 -11922.046 282.4743 282.4743 48531.068 48531.068 -1511.8873 -1511.8873 Loop time of 33.9157 on 1 procs for 1000 steps with 2000 atoms Performance: 2.547 ns/day, 9.421 hours/ns, 29.485 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.391 | 33.391 | 33.391 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24459 | 0.24459 | 0.24459 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21162 | 0.21162 | 0.21162 | 0.0 | 0.62 Other | | 0.06853 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17278 ave 17278 max 17278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97248e+06 ave 2.97248e+06 max 2.97248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972476 Ave neighs/atom = 1486.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.374150870373, Press = 0.606108386376219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11849.057 -11849.057 -11922.046 -11922.046 282.4743 282.4743 48531.068 48531.068 -1511.8873 -1511.8873 49000 -11853.851 -11853.851 -11925.324 -11925.324 276.60492 276.60492 48472.978 48472.978 1713.1455 1713.1455 Loop time of 32.8422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.631 ns/day, 9.123 hours/ns, 30.449 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.336 | 32.336 | 32.336 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23484 | 0.23484 | 0.23484 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25225 | 0.25225 | 0.25225 | 0.0 | 0.77 Other | | 0.01861 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97017e+06 ave 2.97017e+06 max 2.97017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970170 Ave neighs/atom = 1485.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.411635705104, Press = 1.14083957267057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11853.851 -11853.851 -11925.324 -11925.324 276.60492 276.60492 48472.978 48472.978 1713.1455 1713.1455 50000 -11852.405 -11852.405 -11921.983 -11921.983 269.27513 269.27513 48532.209 48532.209 -1747.119 -1747.119 Loop time of 32.4314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.664 ns/day, 9.009 hours/ns, 30.834 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.123 | 32.123 | 32.123 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13518 | 0.13518 | 0.13518 | 0.0 | 0.42 Other | | 0.01853 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17290 ave 17290 max 17290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97379e+06 ave 2.97379e+06 max 2.97379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973786 Ave neighs/atom = 1486.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.43834328303, Press = 1.17632845285186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11852.405 -11852.405 -11921.983 -11921.983 269.27513 269.27513 48532.209 48532.209 -1747.119 -1747.119 51000 -11855.49 -11855.49 -11924.173 -11924.173 265.80936 265.80936 48478.4 48478.4 1531.3666 1531.3666 Loop time of 32.705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.085 hours/ns, 30.576 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.2 | 32.2 | 32.2 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2749 | 0.2749 | 0.2749 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17188 | 0.17188 | 0.17188 | 0.0 | 0.53 Other | | 0.0585 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96986e+06 ave 2.96986e+06 max 2.96986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969856 Ave neighs/atom = 1484.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40620994246, Press = 0.373968126290638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11855.49 -11855.49 -11924.173 -11924.173 265.80936 265.80936 48478.4 48478.4 1531.3666 1531.3666 52000 -11853.534 -11853.534 -11922.777 -11922.777 267.98043 267.98043 48505.422 48505.422 -64.803834 -64.803834 Loop time of 32.5783 on 1 procs for 1000 steps with 2000 atoms Performance: 2.652 ns/day, 9.050 hours/ns, 30.695 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.234 | 32.234 | 32.234 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13164 | 0.13164 | 0.13164 | 0.0 | 0.40 Other | | 0.03868 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97341e+06 ave 2.97341e+06 max 2.97341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973406 Ave neighs/atom = 1486.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.383588445892, Press = 1.9175488479516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11853.534 -11853.534 -11922.777 -11922.777 267.98043 267.98043 48505.422 48505.422 -64.803834 -64.803834 53000 -11854.765 -11854.765 -11924.418 -11924.418 269.566 269.566 48498.873 48498.873 116.97418 116.97418 Loop time of 33.1753 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.215 hours/ns, 30.143 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.561 | 32.561 | 32.561 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23423 | 0.23423 | 0.23423 | 0.0 | 0.71 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.24154 | 0.24154 | 0.24154 | 0.0 | 0.73 Other | | 0.1387 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97169e+06 ave 2.97169e+06 max 2.97169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971692 Ave neighs/atom = 1485.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.330513402823, Press = 0.522920873410022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11854.765 -11854.765 -11924.418 -11924.418 269.566 269.566 48498.873 48498.873 116.97418 116.97418 54000 -11851.578 -11851.578 -11922.64 -11922.64 275.01543 275.01543 48494.787 48494.787 638.47896 638.47896 Loop time of 31.6407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.605 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.274 | 31.274 | 31.274 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17476 | 0.17476 | 0.17476 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.42 Other | | 0.05872 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17282 ave 17282 max 17282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97217e+06 ave 2.97217e+06 max 2.97217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972172 Ave neighs/atom = 1486.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.323173512363, Press = 1.25954162102807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11851.578 -11851.578 -11922.64 -11922.64 275.01543 275.01543 48494.787 48494.787 638.47896 638.47896 55000 -11853.584 -11853.584 -11924.249 -11924.249 273.48226 273.48226 48519.824 48519.824 -1245.6685 -1245.6685 Loop time of 31.8175 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.838 hours/ns, 31.429 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.399 | 31.399 | 31.399 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2451 | 0.2451 | 0.2451 | 0.0 | 0.77 Other | | 0.01891 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17281 ave 17281 max 17281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97234e+06 ave 2.97234e+06 max 2.97234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972340 Ave neighs/atom = 1486.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.274654000655, Press = 0.710430484388778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11853.584 -11853.584 -11924.249 -11924.249 273.48226 273.48226 48519.824 48519.824 -1245.6685 -1245.6685 56000 -11853.766 -11853.766 -11925.082 -11925.082 275.99958 275.99958 48483.659 48483.659 928.83932 928.83932 Loop time of 31.5697 on 1 procs for 1000 steps with 2000 atoms Performance: 2.737 ns/day, 8.769 hours/ns, 31.676 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.069 | 31.069 | 31.069 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24954 | 0.24954 | 0.24954 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21285 | 0.21285 | 0.21285 | 0.0 | 0.67 Other | | 0.03862 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17278 ave 17278 max 17278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97084e+06 ave 2.97084e+06 max 2.97084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970842 Ave neighs/atom = 1485.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.248761680013, Press = 0.841448773280001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11853.766 -11853.766 -11925.082 -11925.082 275.99958 275.99958 48483.659 48483.659 928.83932 928.83932 57000 -11855.336 -11855.336 -11925.61 -11925.61 271.96747 271.96747 48514.855 48514.855 -1176.215 -1176.215 Loop time of 29.6619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.913 ns/day, 8.239 hours/ns, 33.713 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.225 | 29.225 | 29.225 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22371 | 0.22371 | 0.22371 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19463 | 0.19463 | 0.19463 | 0.0 | 0.66 Other | | 0.01842 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17262 ave 17262 max 17262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97278e+06 ave 2.97278e+06 max 2.97278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972780 Ave neighs/atom = 1486.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.180552471214, Press = 1.08738124283349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11855.336 -11855.336 -11925.61 -11925.61 271.96747 271.96747 48514.855 48514.855 -1176.215 -1176.215 58000 -11853.163 -11853.163 -11922.733 -11922.733 269.24281 269.24281 48502.449 48502.449 117.09094 117.09094 Loop time of 28.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.990 hours/ns, 34.768 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.346 | 28.346 | 28.346 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20381 | 0.20381 | 0.20381 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.61 Other | | 0.03849 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97069e+06 ave 2.97069e+06 max 2.97069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970686 Ave neighs/atom = 1485.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.168772630191, Press = 0.680415025369808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11853.163 -11853.163 -11922.733 -11922.733 269.24281 269.24281 48502.449 48502.449 117.09094 117.09094 59000 -11856.024 -11856.024 -11925.905 -11925.905 270.44618 270.44618 48509.011 48509.011 -793.88989 -793.88989 Loop time of 27.7151 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.699 hours/ns, 36.081 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.229 | 27.229 | 27.229 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27366 | 0.27366 | 0.27366 | 0.0 | 0.99 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17365 | 0.17365 | 0.17365 | 0.0 | 0.63 Other | | 0.03846 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17264 ave 17264 max 17264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97184e+06 ave 2.97184e+06 max 2.97184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971836 Ave neighs/atom = 1485.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.118781263395, Press = 1.12826316065798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11856.024 -11856.024 -11925.905 -11925.905 270.44618 270.44618 48509.011 48509.011 -793.88989 -793.88989 60000 -11854.447 -11854.447 -11925.328 -11925.328 274.31612 274.31612 48487.168 48487.168 767.41246 767.41246 Loop time of 23.9983 on 1 procs for 1000 steps with 2000 atoms Performance: 3.600 ns/day, 6.666 hours/ns, 41.670 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.569 | 23.569 | 23.569 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23421 | 0.23421 | 0.23421 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17585 | 0.17585 | 0.17585 | 0.0 | 0.73 Other | | 0.01899 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97143e+06 ave 2.97143e+06 max 2.97143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971434 Ave neighs/atom = 1485.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 48502.7746261124 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0