# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.029999911785126*${_u_distance} variable latticeconst_converted equal 3.029999911785126*1 lattice bcc ${latticeconst_converted} lattice bcc 3.02999991178513 Lattice spacing in x,y,z = 3.03 3.03 3.03 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.3 30.3 30.3) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000365973 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27818.1245703244 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*1*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27818.1245703244*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27818.1245703244 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.939 ghost atom cutoff = 5.939 binsize = 2.9695, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.939 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10524.253 -10524.253 -10600 -10600 293.15 293.15 27818.125 27818.125 2908.4581 2908.4581 1000 -10455.286 -10455.286 -10531.494 -10531.494 294.93484 294.93484 28248.259 28248.259 -2310.4273 -2310.4273 Loop time of 5.51557 on 1 procs for 1000 steps with 2000 atoms Performance: 15.665 ns/day, 1.532 hours/ns, 181.305 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2039 | 5.2039 | 5.2039 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038613 | 0.038613 | 0.038613 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20298 | 0.20298 | 0.20298 | 0.0 | 3.68 Other | | 0.07002 | | | 1.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10455.286 -10455.286 -10531.494 -10531.494 294.93484 294.93484 28248.259 28248.259 -2310.4273 -2310.4273 2000 -10449.348 -10449.348 -10527.124 -10527.124 301.00104 301.00104 28224.418 28224.418 485.49339 485.49339 Loop time of 6.7021 on 1 procs for 1000 steps with 2000 atoms Performance: 12.891 ns/day, 1.862 hours/ns, 149.207 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.298 | 6.298 | 6.298 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078838 | 0.078838 | 0.078838 | 0.0 | 1.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25476 | 0.25476 | 0.25476 | 0.0 | 3.80 Other | | 0.07049 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116768 ave 116768 max 116768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116768 Ave neighs/atom = 58.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10449.348 -10449.348 -10527.124 -10527.124 301.00104 301.00104 28224.418 28224.418 485.49339 485.49339 3000 -10455.102 -10455.102 -10530.624 -10530.624 292.27845 292.27845 28238.639 28238.639 -985.55294 -985.55294 Loop time of 6.45794 on 1 procs for 1000 steps with 2000 atoms Performance: 13.379 ns/day, 1.794 hours/ns, 154.848 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1055 | 6.1055 | 6.1055 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26354 | 0.26354 | 0.26354 | 0.0 | 4.08 Other | | 0.07034 | | | 1.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116884 ave 116884 max 116884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116884 Ave neighs/atom = 58.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10455.102 -10455.102 -10530.624 -10530.624 292.27845 292.27845 28238.639 28238.639 -985.55294 -985.55294 4000 -10450.408 -10450.408 -10527.764 -10527.764 299.37776 299.37776 28225.275 28225.275 683.87332 683.87332 Loop time of 6.66717 on 1 procs for 1000 steps with 2000 atoms Performance: 12.959 ns/day, 1.852 hours/ns, 149.989 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3725 | 6.3725 | 6.3725 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089231 | 0.089231 | 0.089231 | 0.0 | 1.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1746 | 0.1746 | 0.1746 | 0.0 | 2.62 Other | | 0.03081 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116792 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10450.408 -10450.408 -10527.764 -10527.764 299.37776 299.37776 28225.275 28225.275 683.87332 683.87332 5000 -10452.116 -10452.116 -10529.853 -10529.853 300.84768 300.84768 28236.386 28236.386 -361.60152 -361.60152 Loop time of 6.49867 on 1 procs for 1000 steps with 2000 atoms Performance: 13.295 ns/day, 1.805 hours/ns, 153.878 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0804 | 6.0804 | 6.0804 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26508 | 0.26508 | 0.26508 | 0.0 | 4.08 Other | | 0.114 | | | 1.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116906 ave 116906 max 116906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116906 Ave neighs/atom = 58.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.08909174444, Press = 184.355405815677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10452.116 -10452.116 -10529.853 -10529.853 300.84768 300.84768 28236.386 28236.386 -361.60152 -361.60152 6000 -10456.149 -10456.149 -10529.765 -10529.765 284.90192 284.90192 28260.656 28260.656 -1569.5537 -1569.5537 Loop time of 6.53038 on 1 procs for 1000 steps with 2000 atoms Performance: 13.230 ns/day, 1.814 hours/ns, 153.130 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1623 | 6.1623 | 6.1623 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22853 | 0.22853 | 0.22853 | 0.0 | 3.50 Other | | 0.1006 | | | 1.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116862 ave 116862 max 116862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116862 Ave neighs/atom = 58.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.129958099385, Press = 12.2986932587021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10456.149 -10456.149 -10529.765 -10529.765 284.90192 284.90192 28260.656 28260.656 -1569.5537 -1569.5537 7000 -10450.47 -10450.47 -10526.872 -10526.872 295.68223 295.68223 28242.673 28242.673 -630.80073 -630.80073 Loop time of 6.3271 on 1 procs for 1000 steps with 2000 atoms Performance: 13.656 ns/day, 1.758 hours/ns, 158.050 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9728 | 5.9728 | 5.9728 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28538 | 0.28538 | 0.28538 | 0.0 | 4.51 Other | | 0.03029 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116848 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.042645329535, Press = -13.6310461778105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10450.47 -10450.47 -10526.872 -10526.872 295.68223 295.68223 28242.673 28242.673 -630.80073 -630.80073 8000 -10450.983 -10450.983 -10527.601 -10527.601 296.51645 296.51645 28294.204 28294.204 -3390.4841 -3390.4841 Loop time of 6.5482 on 1 procs for 1000 steps with 2000 atoms Performance: 13.194 ns/day, 1.819 hours/ns, 152.714 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2215 | 6.2215 | 6.2215 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.59 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21743 | 0.21743 | 0.21743 | 0.0 | 3.32 Other | | 0.07033 | | | 1.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116824 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.4302945904, Press = 19.0564435300342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10450.983 -10450.983 -10527.601 -10527.601 296.51645 296.51645 28294.204 28294.204 -3390.4841 -3390.4841 9000 -10452.383 -10452.383 -10527.009 -10527.009 288.81099 288.81099 28204.96 28204.96 2132.1876 2132.1876 Loop time of 6.08073 on 1 procs for 1000 steps with 2000 atoms Performance: 14.209 ns/day, 1.689 hours/ns, 164.454 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8037 | 5.8037 | 5.8037 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049023 | 0.049023 | 0.049023 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2177 | 0.2177 | 0.2177 | 0.0 | 3.58 Other | | 0.01029 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116784 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342733800273, Press = 11.0631534573076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10452.383 -10452.383 -10527.009 -10527.009 288.81099 288.81099 28204.96 28204.96 2132.1876 2132.1876 10000 -10450.083 -10450.083 -10526.548 -10526.548 295.92779 295.92779 28256.937 28256.937 -1115.7814 -1115.7814 Loop time of 6.52397 on 1 procs for 1000 steps with 2000 atoms Performance: 13.243 ns/day, 1.812 hours/ns, 153.281 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.186 | 6.186 | 6.186 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059047 | 0.059047 | 0.059047 | 0.0 | 0.91 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2484 | 0.2484 | 0.2484 | 0.0 | 3.81 Other | | 0.03046 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116890 ave 116890 max 116890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116890 Ave neighs/atom = 58.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458451541066, Press = -13.9077019025174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10450.083 -10450.083 -10526.548 -10526.548 295.92779 295.92779 28256.937 28256.937 -1115.7814 -1115.7814 11000 -10451.411 -10451.411 -10529.069 -10529.069 300.54641 300.54641 28233.697 28233.697 -270.95061 -270.95061 Loop time of 6.49153 on 1 procs for 1000 steps with 2000 atoms Performance: 13.310 ns/day, 1.803 hours/ns, 154.047 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0734 | 6.0734 | 6.0734 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28822 | 0.28822 | 0.28822 | 0.0 | 4.44 Other | | 0.09059 | | | 1.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116884 ave 116884 max 116884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116884 Ave neighs/atom = 58.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.143239082533, Press = 9.567158367076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10451.411 -10451.411 -10529.069 -10529.069 300.54641 300.54641 28233.697 28233.697 -270.95061 -270.95061 12000 -10452.919 -10452.919 -10529.755 -10529.755 297.36129 297.36129 28242.284 28242.284 -608.61061 -608.61061 Loop time of 6.5247 on 1 procs for 1000 steps with 2000 atoms Performance: 13.242 ns/day, 1.812 hours/ns, 153.264 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1368 | 6.1368 | 6.1368 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.33864 | 0.33864 | 0.33864 | 0.0 | 5.19 Other | | 0.0303 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116832 ave 116832 max 116832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116832 Ave neighs/atom = 58.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.063201360735, Press = 1.14885938397922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10452.919 -10452.919 -10529.755 -10529.755 297.36129 297.36129 28242.284 28242.284 -608.61061 -608.61061 13000 -10452.156 -10452.156 -10530.093 -10530.093 301.62137 301.62137 28218.112 28218.112 582.45104 582.45104 Loop time of 5.46951 on 1 procs for 1000 steps with 2000 atoms Performance: 15.797 ns/day, 1.519 hours/ns, 182.832 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1125 | 5.1125 | 5.1125 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038864 | 0.038864 | 0.038864 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28773 | 0.28773 | 0.28773 | 0.0 | 5.26 Other | | 0.03035 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116866 ave 116866 max 116866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116866 Ave neighs/atom = 58.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.071601665804, Press = -5.10956749790598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10452.156 -10452.156 -10530.093 -10530.093 301.62137 301.62137 28218.112 28218.112 582.45104 582.45104 14000 -10447.505 -10447.505 -10524.528 -10524.528 298.08832 298.08832 28236.652 28236.652 440.66509 440.66509 Loop time of 6.53269 on 1 procs for 1000 steps with 2000 atoms Performance: 13.226 ns/day, 1.815 hours/ns, 153.076 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1804 | 6.1804 | 6.1804 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018859 | 0.018859 | 0.018859 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30308 | 0.30308 | 0.30308 | 0.0 | 4.64 Other | | 0.03037 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116834 ave 116834 max 116834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116834 Ave neighs/atom = 58.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.090311429874, Press = 6.19968053985942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10447.505 -10447.505 -10524.528 -10524.528 298.08832 298.08832 28236.652 28236.652 440.66509 440.66509 15000 -10453.406 -10453.406 -10528.357 -10528.357 290.06469 290.06469 28237.406 28237.406 -219.67928 -219.67928 Loop time of 6.59325 on 1 procs for 1000 steps with 2000 atoms Performance: 13.104 ns/day, 1.831 hours/ns, 151.670 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2219 | 6.2219 | 6.2219 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088892 | 0.088892 | 0.088892 | 0.0 | 1.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27203 | 0.27203 | 0.27203 | 0.0 | 4.13 Other | | 0.01038 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116918 ave 116918 max 116918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116918 Ave neighs/atom = 58.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.246610018126, Press = -4.12709938506815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10453.406 -10453.406 -10528.357 -10528.357 290.06469 290.06469 28237.406 28237.406 -219.67928 -219.67928 16000 -10450.987 -10450.987 -10527.786 -10527.786 297.22147 297.22147 28243.422 28243.422 -1035.7533 -1035.7533 Loop time of 6.42609 on 1 procs for 1000 steps with 2000 atoms Performance: 13.445 ns/day, 1.785 hours/ns, 155.616 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.078 | 6.078 | 6.078 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26855 | 0.26855 | 0.26855 | 0.0 | 4.18 Other | | 0.04042 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116886 ave 116886 max 116886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116886 Ave neighs/atom = 58.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.298592162824, Press = 2.27874459177342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10450.987 -10450.987 -10527.786 -10527.786 297.22147 297.22147 28243.422 28243.422 -1035.7533 -1035.7533 17000 -10452.044 -10452.044 -10528.815 -10528.815 297.11267 297.11267 28181.041 28181.041 2957.3152 2957.3152 Loop time of 6.60604 on 1 procs for 1000 steps with 2000 atoms Performance: 13.079 ns/day, 1.835 hours/ns, 151.377 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2789 | 6.2789 | 6.2789 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079421 | 0.079421 | 0.079421 | 0.0 | 1.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23752 | 0.23752 | 0.23752 | 0.0 | 3.60 Other | | 0.01022 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116838 ave 116838 max 116838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116838 Ave neighs/atom = 58.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.221487944268, Press = 2.95924437913532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10452.044 -10452.044 -10528.815 -10528.815 297.11267 297.11267 28181.041 28181.041 2957.3152 2957.3152 18000 -10451.286 -10451.286 -10528.315 -10528.315 298.10937 298.10937 28245.692 28245.692 -966.09177 -966.09177 Loop time of 6.67573 on 1 procs for 1000 steps with 2000 atoms Performance: 12.942 ns/day, 1.854 hours/ns, 149.796 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.319 | 6.319 | 6.319 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088842 | 0.088842 | 0.088842 | 0.0 | 1.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25736 | 0.25736 | 0.25736 | 0.0 | 3.86 Other | | 0.01049 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116850 ave 116850 max 116850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116850 Ave neighs/atom = 58.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.309892793747, Press = -4.44652612487967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10451.286 -10451.286 -10528.315 -10528.315 298.10937 298.10937 28245.692 28245.692 -966.09177 -966.09177 19000 -10451.957 -10451.957 -10528.077 -10528.077 294.59347 294.59347 28333.091 28333.091 -6281.1934 -6281.1934 Loop time of 6.34359 on 1 procs for 1000 steps with 2000 atoms Performance: 13.620 ns/day, 1.762 hours/ns, 157.639 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0852 | 6.0852 | 6.0852 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 0.30 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.20882 | 0.20882 | 0.20882 | 0.0 | 3.29 Other | | 0.03044 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116916 ave 116916 max 116916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116916 Ave neighs/atom = 58.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.232218442582, Press = 3.25161613815915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10451.957 -10451.957 -10528.077 -10528.077 294.59347 294.59347 28333.091 28333.091 -6281.1934 -6281.1934 20000 -10453.105 -10453.105 -10528.076 -10528.076 290.14756 290.14756 28213.832 28213.832 1146.8546 1146.8546 Loop time of 6.23033 on 1 procs for 1000 steps with 2000 atoms Performance: 13.868 ns/day, 1.731 hours/ns, 160.505 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8122 | 5.8122 | 5.8122 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079359 | 0.079359 | 0.079359 | 0.0 | 1.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24775 | 0.24775 | 0.24775 | 0.0 | 3.98 Other | | 0.09105 | | | 1.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116772 ave 116772 max 116772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116772 Ave neighs/atom = 58.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.389323037656, Press = 1.19092037035687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10453.105 -10453.105 -10528.076 -10528.076 290.14756 290.14756 28213.832 28213.832 1146.8546 1146.8546 21000 -10450.792 -10450.792 -10526.873 -10526.873 294.44455 294.44455 28269.849 28269.849 -1302.3931 -1302.3931 Loop time of 6.30122 on 1 procs for 1000 steps with 2000 atoms Performance: 13.712 ns/day, 1.750 hours/ns, 158.699 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0045 | 6.0045 | 6.0045 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059151 | 0.059151 | 0.059151 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18701 | 0.18701 | 0.18701 | 0.0 | 2.97 Other | | 0.05057 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2977 ave 2977 max 2977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116886 ave 116886 max 116886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116886 Ave neighs/atom = 58.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.320461347525, Press = 1.00437553152068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10450.792 -10450.792 -10526.873 -10526.873 294.44455 294.44455 28269.849 28269.849 -1302.3931 -1302.3931 22000 -10453.21 -10453.21 -10529.117 -10529.117 293.76975 293.76975 28205.741 28205.741 1446.747 1446.747 Loop time of 6.42178 on 1 procs for 1000 steps with 2000 atoms Performance: 13.454 ns/day, 1.784 hours/ns, 155.720 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9794 | 5.9794 | 5.9794 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039233 | 0.039233 | 0.039233 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.37217 | 0.37217 | 0.37217 | 0.0 | 5.80 Other | | 0.03096 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116882 ave 116882 max 116882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116882 Ave neighs/atom = 58.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.09680490932, Press = 1.19810577038197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10453.21 -10453.21 -10529.117 -10529.117 293.76975 293.76975 28205.741 28205.741 1446.747 1446.747 23000 -10453.665 -10453.665 -10529.895 -10529.895 295.01798 295.01798 28234.48 28234.48 -759.01317 -759.01317 Loop time of 6.05083 on 1 procs for 1000 steps with 2000 atoms Performance: 14.279 ns/day, 1.681 hours/ns, 165.267 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6538 | 5.6538 | 5.6538 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058905 | 0.058905 | 0.058905 | 0.0 | 0.97 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30785 | 0.30785 | 0.30785 | 0.0 | 5.09 Other | | 0.03028 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116912 ave 116912 max 116912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116912 Ave neighs/atom = 58.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.005884761794, Press = -0.251775307979562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10453.665 -10453.665 -10529.895 -10529.895 295.01798 295.01798 28234.48 28234.48 -759.01317 -759.01317 24000 -10450.764 -10450.764 -10527.519 -10527.519 297.04754 297.04754 28256.257 28256.257 -1435.3864 -1435.3864 Loop time of 5.91274 on 1 procs for 1000 steps with 2000 atoms Performance: 14.613 ns/day, 1.642 hours/ns, 169.126 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6147 | 5.6147 | 5.6147 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098697 | 0.098697 | 0.098697 | 0.0 | 1.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16913 | 0.16913 | 0.16913 | 0.0 | 2.86 Other | | 0.03021 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116794 ave 116794 max 116794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116794 Ave neighs/atom = 58.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.842305830587, Press = 1.24967697883598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10450.764 -10450.764 -10527.519 -10527.519 297.04754 297.04754 28256.257 28256.257 -1435.3864 -1435.3864 25000 -10451.537 -10451.537 -10528.628 -10528.628 298.35111 298.35111 28233.556 28233.556 -539.17267 -539.17267 Loop time of 6.05954 on 1 procs for 1000 steps with 2000 atoms Performance: 14.259 ns/day, 1.683 hours/ns, 165.029 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7023 | 5.7023 | 5.7023 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 1.97 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18735 | 0.18735 | 0.18735 | 0.0 | 3.09 Other | | 0.05058 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116846 ave 116846 max 116846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116846 Ave neighs/atom = 58.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.821245713037, Press = 2.01490072344624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10451.537 -10451.537 -10528.628 -10528.628 298.35111 298.35111 28233.556 28233.556 -539.17267 -539.17267 26000 -10454.071 -10454.071 -10529.086 -10529.086 290.31547 290.31547 28271.693 28271.693 -2748.3382 -2748.3382 Loop time of 5.84344 on 1 procs for 1000 steps with 2000 atoms Performance: 14.786 ns/day, 1.623 hours/ns, 171.132 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5166 | 5.5166 | 5.5166 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027914 | 0.027914 | 0.027914 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26831 | 0.26831 | 0.26831 | 0.0 | 4.59 Other | | 0.03062 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116750 ave 116750 max 116750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116750 Ave neighs/atom = 58.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.90681473585, Press = 2.41564688043751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10454.071 -10454.071 -10529.086 -10529.086 290.31547 290.31547 28271.693 28271.693 -2748.3382 -2748.3382 27000 -10452.912 -10452.912 -10527.228 -10527.228 287.61032 287.61032 28203.082 28203.082 2228.6686 2228.6686 Loop time of 6.03261 on 1 procs for 1000 steps with 2000 atoms Performance: 14.322 ns/day, 1.676 hours/ns, 165.766 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7142 | 5.7142 | 5.7142 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058697 | 0.058697 | 0.058697 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22952 | 0.22952 | 0.22952 | 0.0 | 3.80 Other | | 0.0302 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116834 ave 116834 max 116834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116834 Ave neighs/atom = 58.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.873766277349, Press = 1.72867596640478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10452.912 -10452.912 -10527.228 -10527.228 287.61032 287.61032 28203.082 28203.082 2228.6686 2228.6686 28000 -10452.322 -10452.322 -10525.834 -10525.834 284.49576 284.49576 28254.119 28254.119 -369.49336 -369.49336 Loop time of 6.35533 on 1 procs for 1000 steps with 2000 atoms Performance: 13.595 ns/day, 1.765 hours/ns, 157.348 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0328 | 6.0328 | 6.0328 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059095 | 0.059095 | 0.059095 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20916 | 0.20916 | 0.20916 | 0.0 | 3.29 Other | | 0.05422 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116940 ave 116940 max 116940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116940 Ave neighs/atom = 58.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.714867217469, Press = 2.19889923349159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10452.322 -10452.322 -10525.834 -10525.834 284.49576 284.49576 28254.119 28254.119 -369.49336 -369.49336 29000 -10454.799 -10454.799 -10530.448 -10530.448 292.77047 292.77047 28212.184 28212.184 1036.8844 1036.8844 Loop time of 6.17715 on 1 procs for 1000 steps with 2000 atoms Performance: 13.987 ns/day, 1.716 hours/ns, 161.887 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8191 | 5.8191 | 5.8191 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038683 | 0.038683 | 0.038683 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30899 | 0.30899 | 0.30899 | 0.0 | 5.00 Other | | 0.0103 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116938 ave 116938 max 116938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116938 Ave neighs/atom = 58.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.651670104913, Press = 2.79365435504552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10454.799 -10454.799 -10530.448 -10530.448 292.77047 292.77047 28212.184 28212.184 1036.8844 1036.8844 30000 -10452.066 -10452.066 -10528.727 -10528.727 296.6873 296.6873 28209.592 28209.592 1526.4142 1526.4142 Loop time of 6.10492 on 1 procs for 1000 steps with 2000 atoms Performance: 14.153 ns/day, 1.696 hours/ns, 163.802 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7285 | 5.7285 | 5.7285 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059099 | 0.059099 | 0.059099 | 0.0 | 0.97 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28679 | 0.28679 | 0.28679 | 0.0 | 4.70 Other | | 0.03047 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116882 ave 116882 max 116882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116882 Ave neighs/atom = 58.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.501138621325, Press = 2.21761289247197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10452.066 -10452.066 -10528.727 -10528.727 296.6873 296.6873 28209.592 28209.592 1526.4142 1526.4142 31000 -10450.067 -10450.067 -10527.128 -10527.128 298.23425 298.23425 28221.242 28221.242 1270.6755 1270.6755 Loop time of 5.96683 on 1 procs for 1000 steps with 2000 atoms Performance: 14.480 ns/day, 1.657 hours/ns, 167.593 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6624 | 5.6624 | 5.6624 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06936 | 0.06936 | 0.06936 | 0.0 | 1.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21457 | 0.21457 | 0.21457 | 0.0 | 3.60 Other | | 0.0205 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116982 ave 116982 max 116982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116982 Ave neighs/atom = 58.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471521933265, Press = 0.977328388803024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10450.067 -10450.067 -10527.128 -10527.128 298.23425 298.23425 28221.242 28221.242 1270.6755 1270.6755 32000 -10451.715 -10451.715 -10528.061 -10528.061 295.46654 295.46654 28188.086 28188.086 2860.097 2860.097 Loop time of 5.29078 on 1 procs for 1000 steps with 2000 atoms Performance: 16.330 ns/day, 1.470 hours/ns, 189.008 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0007 | 5.0007 | 5.0007 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038925 | 0.038925 | 0.038925 | 0.0 | 0.74 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1809 | 0.1809 | 0.1809 | 0.0 | 3.42 Other | | 0.07022 | | | 1.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116984 ave 116984 max 116984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116984 Ave neighs/atom = 58.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.462769493249, Press = -1.1647788013564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10451.715 -10451.715 -10528.061 -10528.061 295.46654 295.46654 28188.086 28188.086 2860.097 2860.097 33000 -10454.024 -10454.024 -10526.394 -10526.394 280.07683 280.07683 28279.8 28279.8 -2486.56 -2486.56 Loop time of 5.74172 on 1 procs for 1000 steps with 2000 atoms Performance: 15.048 ns/day, 1.595 hours/ns, 174.164 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5253 | 5.5253 | 5.5253 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16719 | 0.16719 | 0.16719 | 0.0 | 2.91 Other | | 0.03034 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116978 ave 116978 max 116978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116978 Ave neighs/atom = 58.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.548648147772, Press = -0.616562279837629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10454.024 -10454.024 -10526.394 -10526.394 280.07683 280.07683 28279.8 28279.8 -2486.56 -2486.56 34000 -10449.582 -10449.582 -10526.361 -10526.361 297.14035 297.14035 28215.682 28215.682 1099.2695 1099.2695 Loop time of 5.56882 on 1 procs for 1000 steps with 2000 atoms Performance: 15.515 ns/day, 1.547 hours/ns, 179.571 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1829 | 5.1829 | 5.1829 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038249 | 0.038249 | 0.038249 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3174 | 0.3174 | 0.3174 | 0.0 | 5.70 Other | | 0.03027 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116918 ave 116918 max 116918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116918 Ave neighs/atom = 58.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.583196137065, Press = 1.06105800531429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10449.582 -10449.582 -10526.361 -10526.361 297.14035 297.14035 28215.682 28215.682 1099.2695 1099.2695 35000 -10456.036 -10456.036 -10529.988 -10529.988 286.20168 286.20168 28214.917 28214.917 185.15299 185.15299 Loop time of 6.30773 on 1 procs for 1000 steps with 2000 atoms Performance: 13.697 ns/day, 1.752 hours/ns, 158.536 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9616 | 5.9616 | 5.9616 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069032 | 0.069032 | 0.069032 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2666 | 0.2666 | 0.2666 | 0.0 | 4.23 Other | | 0.01046 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116930 ave 116930 max 116930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116930 Ave neighs/atom = 58.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47906180127, Press = 0.0640405528651088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10456.036 -10456.036 -10529.988 -10529.988 286.20168 286.20168 28214.917 28214.917 185.15299 185.15299 36000 -10453.388 -10453.388 -10527.808 -10527.808 288.01332 288.01332 28255.627 28255.627 -1593.744 -1593.744 Loop time of 6.24597 on 1 procs for 1000 steps with 2000 atoms Performance: 13.833 ns/day, 1.735 hours/ns, 160.103 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8188 | 5.8188 | 5.8188 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 2.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26802 | 0.26802 | 0.26802 | 0.0 | 4.29 Other | | 0.03026 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116860 ave 116860 max 116860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116860 Ave neighs/atom = 58.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.456076551278, Press = 1.22906332560981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10453.388 -10453.388 -10527.808 -10527.808 288.01332 288.01332 28255.627 28255.627 -1593.744 -1593.744 37000 -10451.109 -10451.109 -10528.862 -10528.862 300.91372 300.91372 28222.262 28222.262 536.22347 536.22347 Loop time of 5.44681 on 1 procs for 1000 steps with 2000 atoms Performance: 15.863 ns/day, 1.513 hours/ns, 183.594 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2065 | 5.2065 | 5.2065 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018304 | 0.018304 | 0.018304 | 0.0 | 0.34 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21192 | 0.21192 | 0.21192 | 0.0 | 3.89 Other | | 0.01006 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116882 ave 116882 max 116882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116882 Ave neighs/atom = 58.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421174733534, Press = 1.80724964192581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10451.109 -10451.109 -10528.862 -10528.862 300.91372 300.91372 28222.262 28222.262 536.22347 536.22347 38000 -10456.811 -10456.811 -10531.353 -10531.353 288.48882 288.48882 28201.921 28201.921 799.50341 799.50341 Loop time of 5.41864 on 1 procs for 1000 steps with 2000 atoms Performance: 15.945 ns/day, 1.505 hours/ns, 184.548 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.078 | 5.078 | 5.078 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078887 | 0.078887 | 0.078887 | 0.0 | 1.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25136 | 0.25136 | 0.25136 | 0.0 | 4.64 Other | | 0.01034 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116884 ave 116884 max 116884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116884 Ave neighs/atom = 58.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376619270286, Press = -0.281787636017777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10456.811 -10456.811 -10531.353 -10531.353 288.48882 288.48882 28201.921 28201.921 799.50341 799.50341 39000 -10452.497 -10452.497 -10526.138 -10526.138 284.99684 284.99684 28260.456 28260.456 -1098.0211 -1098.0211 Loop time of 5.46715 on 1 procs for 1000 steps with 2000 atoms Performance: 15.803 ns/day, 1.519 hours/ns, 182.911 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1878 | 5.1878 | 5.1878 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018897 | 0.018897 | 0.018897 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23 | 0.23 | 0.23 | 0.0 | 4.21 Other | | 0.03048 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116850 ave 116850 max 116850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116850 Ave neighs/atom = 58.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303715321967, Press = -0.457474532511992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10452.497 -10452.497 -10526.138 -10526.138 284.99684 284.99684 28260.456 28260.456 -1098.0211 -1098.0211 40000 -10453.788 -10453.788 -10529.534 -10529.534 293.14386 293.14386 28248.383 28248.383 -1503.0704 -1503.0704 Loop time of 5.28003 on 1 procs for 1000 steps with 2000 atoms Performance: 16.364 ns/day, 1.467 hours/ns, 189.393 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9424 | 4.9424 | 4.9424 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078766 | 0.078766 | 0.078766 | 0.0 | 1.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20852 | 0.20852 | 0.20852 | 0.0 | 3.95 Other | | 0.05028 | | | 0.95 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116924 ave 116924 max 116924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116924 Ave neighs/atom = 58.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.322550463267, Press = -0.286187948434612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10453.788 -10453.788 -10529.534 -10529.534 293.14386 293.14386 28248.383 28248.383 -1503.0704 -1503.0704 41000 -10450.928 -10450.928 -10527.132 -10527.132 294.92001 294.92001 28236.188 28236.188 -382.06807 -382.06807 Loop time of 4.97653 on 1 procs for 1000 steps with 2000 atoms Performance: 17.361 ns/day, 1.382 hours/ns, 200.943 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4999 | 4.4999 | 4.4999 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 2.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34759 | 0.34759 | 0.34759 | 0.0 | 6.98 Other | | 0.01022 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116826 ave 116826 max 116826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116826 Ave neighs/atom = 58.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307116806651, Press = -0.801117991959835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10450.928 -10450.928 -10527.132 -10527.132 294.92001 294.92001 28236.188 28236.188 -382.06807 -382.06807 42000 -10452.774 -10452.774 -10528.986 -10528.986 294.94695 294.94695 28223.252 28223.252 253.82757 253.82757 Loop time of 5.34832 on 1 procs for 1000 steps with 2000 atoms Performance: 16.155 ns/day, 1.486 hours/ns, 186.975 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9703 | 4.9703 | 4.9703 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058673 | 0.058673 | 0.058673 | 0.0 | 1.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28882 | 0.28882 | 0.28882 | 0.0 | 5.40 Other | | 0.03052 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116854 ave 116854 max 116854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116854 Ave neighs/atom = 58.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.325932723169, Press = 0.78070541157693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10452.774 -10452.774 -10528.986 -10528.986 294.94695 294.94695 28223.252 28223.252 253.82757 253.82757 43000 -10452.384 -10452.384 -10528.663 -10528.663 295.20618 295.20618 28215.75 28215.75 664.64915 664.64915 Loop time of 5.7887 on 1 procs for 1000 steps with 2000 atoms Performance: 14.926 ns/day, 1.608 hours/ns, 172.750 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.472 | 5.472 | 5.472 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05854 | 0.05854 | 0.05854 | 0.0 | 1.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21789 | 0.21789 | 0.21789 | 0.0 | 3.76 Other | | 0.04024 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.334038771302, Press = -0.267485044358183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10452.384 -10452.384 -10528.663 -10528.663 295.20618 295.20618 28215.75 28215.75 664.64915 664.64915 44000 -10451.407 -10451.407 -10527.754 -10527.754 295.47042 295.47042 28234.21 28234.21 -530.55798 -530.55798 Loop time of 5.44992 on 1 procs for 1000 steps with 2000 atoms Performance: 15.853 ns/day, 1.514 hours/ns, 183.489 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0306 | 5.0306 | 5.0306 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08862 | 0.08862 | 0.08862 | 0.0 | 1.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28048 | 0.28048 | 0.28048 | 0.0 | 5.15 Other | | 0.05017 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116864 ave 116864 max 116864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116864 Ave neighs/atom = 58.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305782139374, Press = -1.06607627361418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10451.407 -10451.407 -10527.754 -10527.754 295.47042 295.47042 28234.21 28234.21 -530.55798 -530.55798 45000 -10455.029 -10455.029 -10529.332 -10529.332 287.56298 287.56298 28216.252 28216.252 294.55373 294.55373 Loop time of 4.78009 on 1 procs for 1000 steps with 2000 atoms Performance: 18.075 ns/day, 1.328 hours/ns, 209.201 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.434 | 4.434 | 4.434 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038424 | 0.038424 | 0.038424 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2975 | 0.2975 | 0.2975 | 0.0 | 6.22 Other | | 0.01015 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2973 ave 2973 max 2973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116850 ave 116850 max 116850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116850 Ave neighs/atom = 58.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.211885948315, Press = 0.754376586039808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10455.029 -10455.029 -10529.332 -10529.332 287.56298 287.56298 28216.252 28216.252 294.55373 294.55373 46000 -10451.87 -10451.87 -10527.507 -10527.507 292.72407 292.72407 28250.877 28250.877 -415.81065 -415.81065 Loop time of 5.36778 on 1 procs for 1000 steps with 2000 atoms Performance: 16.096 ns/day, 1.491 hours/ns, 186.297 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1696 | 5.1696 | 5.1696 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05865 | 0.05865 | 0.05865 | 0.0 | 1.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 2.41 Other | | 0.01033 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116820 ave 116820 max 116820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116820 Ave neighs/atom = 58.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 28230.5957895344 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0