# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.226186460256581*${_u_distance} variable latticeconst_converted equal 4.226186460256581*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000820875 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ne__MO_966254629593_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75482.4456404676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75482.4456404676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75482.4456404676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 66.578988 66.578988 -105.63002 -105.63002 333.15 333.15 75482.446 75482.446 2436.8505 2436.8505 1000 155.68966 155.68966 -18.513091 -18.513091 337.00703 337.00703 111837.82 111837.82 4877.4739 4877.4739 Loop time of 209.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.236 hours/ns, 4.770 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.78 | 204.78 | 204.78 | 0.0 | 97.68 Neigh | 4.1996 | 4.1996 | 4.1996 | 0.0 | 2.00 Comm | 0.31457 | 0.31457 | 0.31457 | 0.0 | 0.15 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.29642 | 0.29642 | 0.29642 | 0.0 | 0.14 Other | | 0.06364 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17406 ave 17406 max 17406 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: 3.50243e+06 ave 3.50243e+06 max 3.50243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3502428 Ave neighs/atom = 875.607 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 155.68966 155.68966 -18.513091 -18.513091 337.00703 337.00703 111837.82 111837.82 4877.4739 4877.4739 2000 154.12248 154.12248 -20.996346 -20.996346 338.77925 338.77925 152094.54 152094.54 2401.6094 2401.6094 Loop time of 150.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.757 hours/ns, 6.652 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.17 | 146.17 | 146.17 | 0.0 | 97.23 Neigh | 3.4562 | 3.4562 | 3.4562 | 0.0 | 2.30 Comm | 0.19617 | 0.19617 | 0.19617 | 0.0 | 0.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.45159 | 0.45159 | 0.45159 | 0.0 | 0.30 Other | | 0.05274 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14851 ave 14851 max 14851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5672e+06 ave 2.5672e+06 max 2.5672e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2567202 Ave neighs/atom = 641.801 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 154.12248 154.12248 -20.996346 -20.996346 338.77925 338.77925 152094.54 152094.54 2401.6094 2401.6094 3000 154.92534 154.92534 -18.139935 -18.139935 334.80651 334.80651 195582.5 195582.5 1533.1597 1533.1597 Loop time of 103.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.818 hours/ns, 9.639 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.57 | 100.57 | 100.57 | 0.0 | 96.94 Neigh | 2.5266 | 2.5266 | 2.5266 | 0.0 | 2.44 Comm | 0.24278 | 0.24278 | 0.24278 | 0.0 | 0.23 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.33849 | 0.33849 | 0.33849 | 0.0 | 0.33 Other | | 0.06868 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.01678e+06 ave 2.01678e+06 max 2.01678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016778 Ave neighs/atom = 504.195 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 154.92534 154.92534 -18.139935 -18.139935 334.80651 334.80651 195582.5 195582.5 1533.1597 1533.1597 4000 156.80859 156.80859 -15.183782 -15.183782 332.73091 332.73091 244600.72 244600.72 1078.7708 1078.7708 Loop time of 117.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.523 hours/ns, 8.541 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.39 | 113.39 | 113.39 | 0.0 | 96.85 Neigh | 3.0637 | 3.0637 | 3.0637 | 0.0 | 2.62 Comm | 0.19567 | 0.19567 | 0.19567 | 0.0 | 0.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.39969 | 0.39969 | 0.39969 | 0.0 | 0.34 Other | | 0.03248 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11795 ave 11795 max 11795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.60589e+06 ave 1.60589e+06 max 1.60589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1605886 Ave neighs/atom = 401.471 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 156.80859 156.80859 -15.183782 -15.183782 332.73091 332.73091 244600.72 244600.72 1078.7708 1078.7708 5000 160.95161 160.95161 -11.824605 -11.824605 334.24731 334.24731 300908.28 300908.28 835.38068 835.38068 Loop time of 82.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.910 hours/ns, 12.125 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.553 | 79.553 | 79.553 | 0.0 | 96.46 Neigh | 2.3207 | 2.3207 | 2.3207 | 0.0 | 2.81 Comm | 0.15825 | 0.15825 | 0.15825 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39961 | 0.39961 | 0.39961 | 0.0 | 0.48 Other | | 0.04393 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10553 ave 10553 max 10553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2974e+06 ave 1.2974e+06 max 1.2974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1297404 Ave neighs/atom = 324.351 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.402001549554, Press = 838.082081611836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 160.95161 160.95161 -11.824605 -11.824605 334.24731 334.24731 300908.28 300908.28 835.38068 835.38068 6000 162.84962 162.84962 -9.9181626 -9.9181626 334.23099 334.23099 366467.62 366467.62 642.13656 642.13656 Loop time of 52.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.592 hours/ns, 19.036 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.441 | 50.441 | 50.441 | 0.0 | 96.02 Neigh | 1.6304 | 1.6304 | 1.6304 | 0.0 | 3.10 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28721 | 0.28721 | 0.28721 | 0.0 | 0.55 Other | | 0.04469 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9589 ave 9589 max 9589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06361e+06 ave 1.06361e+06 max 1.06361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1063610 Ave neighs/atom = 265.902 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396846675108, Press = 733.588161561179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 162.84962 162.84962 -9.9181626 -9.9181626 334.23099 334.23099 366467.62 366467.62 642.13656 642.13656 7000 162.88457 162.88457 -8.1479799 -8.1479799 330.87407 330.87407 442824.95 442824.95 509.80909 509.80909 Loop time of 56.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.719 hours/ns, 17.672 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.219 | 54.219 | 54.219 | 0.0 | 95.81 Neigh | 1.7461 | 1.7461 | 1.7461 | 0.0 | 3.09 Comm | 0.13885 | 0.13885 | 0.13885 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.45275 | 0.45275 | 0.45275 | 0.0 | 0.80 Other | | 0.03056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8918 ave 8918 max 8918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 880756 ave 880756 max 880756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 880756 Ave neighs/atom = 220.189 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.189808863839, Press = 652.297270166785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 162.88457 162.88457 -8.1479799 -8.1479799 330.87407 330.87407 442824.95 442824.95 509.80909 509.80909 8000 165.72996 165.72996 -7.569735 -7.569735 335.26 335.26 532791.14 532791.14 400.94499 400.94499 Loop time of 39.6776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.022 hours/ns, 25.203 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.889 | 37.889 | 37.889 | 0.0 | 95.49 Neigh | 1.2927 | 1.2927 | 1.2927 | 0.0 | 3.26 Comm | 0.11349 | 0.11349 | 0.11349 | 0.0 | 0.29 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.33737 | 0.33737 | 0.33737 | 0.0 | 0.85 Other | | 0.04519 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737616 ave 737616 max 737616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737616 Ave neighs/atom = 184.404 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.047264799765, Press = 588.142655048754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 165.72996 165.72996 -7.569735 -7.569735 335.26 335.26 532791.14 532791.14 400.94499 400.94499 9000 166.45435 166.45435 -5.5784035 -5.5784035 332.80902 332.80902 638562.82 638562.82 333.35486 333.35486 Loop time of 30.798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.805 ns/day, 8.555 hours/ns, 32.470 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.357 | 29.357 | 29.357 | 0.0 | 95.32 Neigh | 0.97699 | 0.97699 | 0.97699 | 0.0 | 3.17 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32285 | 0.32285 | 0.32285 | 0.0 | 1.05 Other | | 0.02784 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7474 ave 7474 max 7474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615846 ave 615846 max 615846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615846 Ave neighs/atom = 153.962 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149228026394, Press = 534.295253490058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 166.45435 166.45435 -5.5784035 -5.5784035 332.80902 332.80902 638562.82 638562.82 333.35486 333.35486 10000 167.38036 167.38036 -4.848686 -4.848686 333.18876 333.18876 761287.02 761287.02 267.80933 267.80933 Loop time of 24.2087 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.307 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.933 | 22.933 | 22.933 | 0.0 | 94.73 Neigh | 0.82104 | 0.82104 | 0.82104 | 0.0 | 3.39 Comm | 0.097368 | 0.097368 | 0.097368 | 0.0 | 0.40 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31801 | 0.31801 | 0.31801 | 0.0 | 1.31 Other | | 0.03916 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6936 ave 6936 max 6936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512884 ave 512884 max 512884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512884 Ave neighs/atom = 128.221 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.072512205025, Press = 487.356295660725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 167.38036 167.38036 -4.848686 -4.848686 333.18876 333.18876 761287.02 761287.02 267.80933 267.80933 11000 168.28632 168.28632 -4.5317074 -4.5317074 334.32819 334.32819 905515.8 905515.8 221.63927 221.63927 Loop time of 22.3224 on 1 procs for 1000 steps with 4000 atoms Performance: 3.871 ns/day, 6.201 hours/ns, 44.798 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.976 | 20.976 | 20.976 | 0.0 | 93.97 Neigh | 0.78217 | 0.78217 | 0.78217 | 0.0 | 3.50 Comm | 0.11467 | 0.11467 | 0.11467 | 0.0 | 0.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40887 | 0.40887 | 0.40887 | 0.0 | 1.83 Other | | 0.04027 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6420 ave 6420 max 6420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433322 ave 433322 max 433322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433322 Ave neighs/atom = 108.331 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016281971274, Press = 447.339219266905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 168.28632 168.28632 -4.5317074 -4.5317074 334.32819 334.32819 905515.8 905515.8 221.63927 221.63927 12000 169.21091 169.21091 -3.3320293 -3.3320293 333.79601 333.79601 1075304.3 1075304.3 187.0701 187.0701 Loop time of 22.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.153 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.372 | 21.372 | 21.372 | 0.0 | 94.36 Neigh | 0.68574 | 0.68574 | 0.68574 | 0.0 | 3.03 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.45823 | 0.45823 | 0.45823 | 0.0 | 2.02 Other | | 0.02493 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944 ave 5944 max 5944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364110 ave 364110 max 364110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364110 Ave neighs/atom = 91.0275 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069717377408, Press = 412.896609724613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 169.21091 169.21091 -3.3320293 -3.3320293 333.79601 333.79601 1075304.3 1075304.3 187.0701 187.0701 13000 171.24731 171.24731 -3.1126738 -3.1126738 337.3112 337.3112 1273448.6 1273448.6 154.84327 154.84327 Loop time of 14.7082 on 1 procs for 1000 steps with 4000 atoms Performance: 5.874 ns/day, 4.086 hours/ns, 67.989 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.642 | 13.642 | 13.642 | 0.0 | 92.75 Neigh | 0.64897 | 0.64897 | 0.64897 | 0.0 | 4.41 Comm | 0.064802 | 0.064802 | 0.064802 | 0.0 | 0.44 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.32694 | 0.32694 | 0.32694 | 0.0 | 2.22 Other | | 0.0255 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5479 ave 5479 max 5479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306994 ave 306994 max 306994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306994 Ave neighs/atom = 76.7485 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.038658752075, Press = 382.580681308051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 171.24731 171.24731 -3.1126738 -3.1126738 337.3112 337.3112 1273448.6 1273448.6 154.84327 154.84327 14000 166.23154 166.23154 -2.5021017 -2.5021017 326.42667 326.42667 1506005 1506005 126.48682 126.48682 Loop time of 14.9089 on 1 procs for 1000 steps with 4000 atoms Performance: 5.795 ns/day, 4.141 hours/ns, 67.074 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.823 | 13.823 | 13.823 | 0.0 | 92.72 Neigh | 0.56644 | 0.56644 | 0.56644 | 0.0 | 3.80 Comm | 0.058279 | 0.058279 | 0.058279 | 0.0 | 0.39 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.40137 | 0.40137 | 0.40137 | 0.0 | 2.69 Other | | 0.05962 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5083 ave 5083 max 5083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258726 ave 258726 max 258726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258726 Ave neighs/atom = 64.6815 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948148226422, Press = 355.953257611705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 166.23154 166.23154 -2.5021017 -2.5021017 326.42667 326.42667 1506005 1506005 126.48682 126.48682 15000 170.98751 170.98751 -2.1926082 -2.1926082 335.02868 335.02868 1779612.4 1779612.4 108.68478 108.68478 Loop time of 10.9464 on 1 procs for 1000 steps with 4000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.355 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.048 | 10.048 | 10.048 | 0.0 | 91.79 Neigh | 0.4604 | 0.4604 | 0.4604 | 0.0 | 4.21 Comm | 0.066959 | 0.066959 | 0.066959 | 0.0 | 0.61 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34745 | 0.34745 | 0.34745 | 0.0 | 3.17 Other | | 0.02392 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220198 ave 220198 max 220198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220198 Ave neighs/atom = 55.0495 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.064501944205, Press = 332.409582375823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 170.98751 170.98751 -2.1926082 -2.1926082 335.02868 335.02868 1779612.4 1779612.4 108.68478 108.68478 16000 171.96868 171.96868 -1.8118498 -1.8118498 336.19022 336.19022 2100010.3 2100010.3 92.071538 92.071538 Loop time of 15.5437 on 1 procs for 1000 steps with 4000 atoms Performance: 5.559 ns/day, 4.318 hours/ns, 64.335 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.209 | 14.209 | 14.209 | 0.0 | 91.41 Neigh | 0.74249 | 0.74249 | 0.74249 | 0.0 | 4.78 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.80 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.44369 | 0.44369 | 0.44369 | 0.0 | 2.85 Other | | 0.024 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185922 ave 185922 max 185922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185922 Ave neighs/atom = 46.4805 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171513420821, Press = 311.394641747407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 171.96868 171.96868 -1.8118498 -1.8118498 336.19022 336.19022 2100010.3 2100010.3 92.071538 92.071538 17000 164.72708 164.72708 -1.7544 -1.7544 322.06972 322.06972 2474623.4 2474623.4 73.137489 73.137489 Loop time of 7.90346 on 1 procs for 1000 steps with 4000 atoms Performance: 10.932 ns/day, 2.195 hours/ns, 126.527 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0888 | 7.0888 | 7.0888 | 0.0 | 89.69 Neigh | 0.36849 | 0.36849 | 0.36849 | 0.0 | 4.66 Comm | 0.075629 | 0.075629 | 0.075629 | 0.0 | 0.96 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.33352 | 0.33352 | 0.33352 | 0.0 | 4.22 Other | | 0.03696 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156998 ave 156998 max 156998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156998 Ave neighs/atom = 39.2495 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081560185294, Press = 292.533795890044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 164.72708 164.72708 -1.7544 -1.7544 322.06972 322.06972 2474623.4 2474623.4 73.137489 73.137489 18000 169.0136 169.0136 -1.3766431 -1.3766431 329.63149 329.63149 2911630.2 2911630.2 63.94054 63.94054 Loop time of 7.12344 on 1 procs for 1000 steps with 4000 atoms Performance: 12.129 ns/day, 1.979 hours/ns, 140.382 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3923 | 6.3923 | 6.3923 | 0.0 | 89.74 Neigh | 0.35845 | 0.35845 | 0.35845 | 0.0 | 5.03 Comm | 0.049637 | 0.049637 | 0.049637 | 0.0 | 0.70 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29961 | 0.29961 | 0.29961 | 0.0 | 4.21 Other | | 0.02337 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133458 ave 133458 max 133458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133458 Ave neighs/atom = 33.3645 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.957228913308, Press = 275.549031935788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 169.0136 169.0136 -1.3766431 -1.3766431 329.63149 329.63149 2911630.2 2911630.2 63.94054 63.94054 19000 170.58478 170.58478 -1.1057347 -1.1057347 332.14694 332.14694 3425993.9 3425993.9 54.824684 54.824684 Loop time of 6.14861 on 1 procs for 1000 steps with 4000 atoms Performance: 14.052 ns/day, 1.708 hours/ns, 162.638 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3247 | 5.3247 | 5.3247 | 0.0 | 86.60 Neigh | 0.40619 | 0.40619 | 0.40619 | 0.0 | 6.61 Comm | 0.043237 | 0.043237 | 0.043237 | 0.0 | 0.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33896 | 0.33896 | 0.33896 | 0.0 | 5.51 Other | | 0.03554 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3539 ave 3539 max 3539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113498 ave 113498 max 113498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113498 Ave neighs/atom = 28.3745 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911672916314, Press = 260.239658953617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 170.58478 170.58478 -1.1057347 -1.1057347 332.14694 332.14694 3425993.9 3425993.9 54.824684 54.824684 20000 171.43092 171.43092 -0.95676685 -0.95676685 333.49567 333.49567 4027384.6 4027384.6 46.659348 46.659348 Loop time of 5.47018 on 1 procs for 1000 steps with 4000 atoms Performance: 15.795 ns/day, 1.519 hours/ns, 182.809 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7969 | 4.7969 | 4.7969 | 0.0 | 87.69 Neigh | 0.32231 | 0.32231 | 0.32231 | 0.0 | 5.89 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 0.83 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28319 | 0.28319 | 0.28319 | 0.0 | 5.18 Other | | 0.02239 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96424 ave 96424 max 96424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96424 Ave neighs/atom = 24.106 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895391093365, Press = 246.343345616937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 171.43092 171.43092 -0.95676685 -0.95676685 333.49567 333.49567 4027384.6 4027384.6 46.659348 46.659348 21000 172.00018 172.00018 -0.68171156 -0.68171156 334.06482 334.06482 4733485 4733485 39.932042 39.932042 Loop time of 4.72893 on 1 procs for 1000 steps with 4000 atoms Performance: 18.271 ns/day, 1.314 hours/ns, 211.464 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0023 | 4.0023 | 4.0023 | 0.0 | 84.63 Neigh | 0.3125 | 0.3125 | 0.3125 | 0.0 | 6.61 Comm | 0.047979 | 0.047979 | 0.047979 | 0.0 | 1.01 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.32938 | 0.32938 | 0.32938 | 0.0 | 6.97 Other | | 0.03671 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82120 ave 82120 max 82120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82120 Ave neighs/atom = 20.53 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911931646749, Press = 233.711562035433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 172.00018 172.00018 -0.68171156 -0.68171156 334.06482 334.06482 4733485 4733485 39.932042 39.932042 22000 173.73164 173.73164 -0.7210416 -0.7210416 337.49054 337.49054 5558747 5558747 33.87865 33.87865 Loop time of 4.98586 on 1 procs for 1000 steps with 4000 atoms Performance: 17.329 ns/day, 1.385 hours/ns, 200.567 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0812 | 4.0812 | 4.0812 | 0.0 | 81.86 Neigh | 0.31425 | 0.31425 | 0.31425 | 0.0 | 6.30 Comm | 0.049916 | 0.049916 | 0.049916 | 0.0 | 1.00 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.46659 | 0.46659 | 0.46659 | 0.0 | 9.36 Other | | 0.0738 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2840 ave 2840 max 2840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69836 ave 69836 max 69836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69836 Ave neighs/atom = 17.459 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928409247814, Press = 222.170986514104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 173.73164 173.73164 -0.7210416 -0.7210416 337.49054 337.49054 5558747 5558747 33.87865 33.87865 23000 167.48168 167.48168 -0.64458341 -0.64458341 325.25166 325.25166 6524086.6 6524086.6 27.725381 27.725381 Loop time of 4.00845 on 1 procs for 1000 steps with 4000 atoms Performance: 21.554 ns/day, 1.113 hours/ns, 249.473 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2723 | 3.2723 | 3.2723 | 0.0 | 81.63 Neigh | 0.25994 | 0.25994 | 0.25994 | 0.0 | 6.48 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 0.88 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.40519 | 0.40519 | 0.40519 | 0.0 | 10.11 Other | | 0.0356 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 14.9025 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909196008462, Press = 211.60280328845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 167.48168 167.48168 -0.64458341 -0.64458341 325.25166 325.25166 6524086.6 6524086.6 27.725381 27.725381 24000 171.90809 171.90809 -0.46550659 -0.46550659 333.46841 333.46841 7646169.9 7646169.9 24.299986 24.299986 Loop time of 3.34508 on 1 procs for 1000 steps with 4000 atoms Performance: 25.829 ns/day, 0.929 hours/ns, 298.947 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7455 | 2.7455 | 2.7455 | 0.0 | 82.07 Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 6.94 Comm | 0.034463 | 0.034463 | 0.034463 | 0.0 | 1.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30512 | 0.30512 | 0.30512 | 0.0 | 9.12 Other | | 0.02767 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50388 ave 50388 max 50388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50388 Ave neighs/atom = 12.597 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804115319663, Press = 201.891655903393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 171.90809 171.90809 -0.46550659 -0.46550659 333.46841 333.46841 7646169.9 7646169.9 24.299986 24.299986 25000 172.44958 172.44958 -0.43409238 -0.43409238 334.4552 334.4552 8965489.2 8965489.2 20.825315 20.825315 Loop time of 2.76831 on 1 procs for 1000 steps with 4000 atoms Performance: 31.210 ns/day, 0.769 hours/ns, 361.231 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2004 | 2.2004 | 2.2004 | 0.0 | 79.48 Neigh | 0.20159 | 0.20159 | 0.20159 | 0.0 | 7.28 Comm | 0.042824 | 0.042824 | 0.042824 | 0.0 | 1.55 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30192 | 0.30192 | 0.30192 | 0.0 | 10.91 Other | | 0.02157 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2374 ave 2374 max 2374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 10.7975 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78025312036, Press = 192.961196488804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.21 | 26.21 | 26.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 172.44958 172.44958 -0.43409238 -0.43409238 334.4552 334.4552 8965489.2 8965489.2 20.825315 20.825315 26000 172.31436 172.31436 -0.4557174 -0.4557174 334.23542 334.23542 10507980 10507980 17.618862 17.618862 Loop time of 2.73438 on 1 procs for 1000 steps with 4000 atoms Performance: 31.598 ns/day, 0.760 hours/ns, 365.713 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2505 | 2.2505 | 2.2505 | 0.0 | 82.30 Neigh | 0.15467 | 0.15467 | 0.15467 | 0.0 | 5.66 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 1.33 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27127 | 0.27127 | 0.27127 | 0.0 | 9.92 Other | | 0.0216 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36736 ave 36736 max 36736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36736 Ave neighs/atom = 9.184 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783994639567, Press = 184.720125213192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 172.31436 172.31436 -0.4557174 -0.4557174 334.23542 334.23542 10507980 10507980 17.618862 17.618862 27000 174.78068 174.78068 -0.35494508 -0.35494508 338.81174 338.81174 12311926 12311926 15.245481 15.245481 Loop time of 2.32099 on 1 procs for 1000 steps with 4000 atoms Performance: 37.225 ns/day, 0.645 hours/ns, 430.850 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8032 | 1.8032 | 1.8032 | 0.0 | 77.69 Neigh | 0.1658 | 0.1658 | 0.1658 | 0.0 | 7.14 Comm | 0.03408 | 0.03408 | 0.03408 | 0.0 | 1.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28365 | 0.28365 | 0.28365 | 0.0 | 12.22 Other | | 0.03424 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2090 ave 2090 max 2090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31358 ave 31358 max 31358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31358 Ave neighs/atom = 7.8395 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828254730183, Press = 177.098419314685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 174.78068 174.78068 -0.35494508 -0.35494508 338.81174 338.81174 12311926 12311926 15.245481 15.245481 28000 169.81948 169.81948 -0.22379768 -0.22379768 328.96024 328.96024 14419042 14419042 12.700228 12.700228 Loop time of 1.85508 on 1 procs for 1000 steps with 4000 atoms Performance: 46.575 ns/day, 0.515 hours/ns, 539.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 76.54 Neigh | 0.13613 | 0.13613 | 0.13613 | 0.0 | 7.34 Comm | 0.027736 | 0.027736 | 0.027736 | 0.0 | 1.50 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25027 | 0.25027 | 0.25027 | 0.0 | 13.49 Other | | 0.02099 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1971 ave 1971 max 1971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26966 ave 26966 max 26966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26966 Ave neighs/atom = 6.7415 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810142676392, Press = 170.031679281264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.25 | 26.25 | 26.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 169.81948 169.81948 -0.22379768 -0.22379768 328.96024 328.96024 14419042 14419042 12.700228 12.700228 29000 170.15742 170.15742 -0.12676492 -0.12676492 329.42631 329.42631 16875002 16875002 10.854567 10.854567 Loop time of 1.66144 on 1 procs for 1000 steps with 4000 atoms Performance: 52.003 ns/day, 0.462 hours/ns, 601.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 75.41 Neigh | 0.1177 | 0.1177 | 0.1177 | 0.0 | 7.08 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 1.57 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24519 | 0.24519 | 0.24519 | 0.0 | 14.76 Other | | 0.01968 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1850 ave 1850 max 1850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 5.816 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775827928543, Press = 163.466166868866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 170.15742 170.15742 -0.12676492 -0.12676492 329.42631 329.42631 16875002 16875002 10.854567 10.854567 30000 168.66955 168.66955 -0.19603443 -0.19603443 326.68192 326.68192 19754785 19754785 9.17842 9.17842 Loop time of 1.73161 on 1 procs for 1000 steps with 4000 atoms Performance: 49.896 ns/day, 0.481 hours/ns, 577.496 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2585 | 1.2585 | 1.2585 | 0.0 | 72.68 Neigh | 0.13972 | 0.13972 | 0.13972 | 0.0 | 8.07 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 1.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27687 | 0.27687 | 0.27687 | 0.0 | 15.99 Other | | 0.03071 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1757 ave 1757 max 1757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19872 ave 19872 max 19872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19872 Ave neighs/atom = 4.968 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.808361517852, Press = 157.35701784627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.29 | 26.29 | 26.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 168.66955 168.66955 -0.19603443 -0.19603443 326.68192 326.68192 19754785 19754785 9.17842 9.17842 31000 172.0531 172.0531 -0.13227254 -0.13227254 333.10428 333.10428 23107892 23107892 7.9754873 7.9754873 Loop time of 1.7358 on 1 procs for 1000 steps with 4000 atoms Performance: 49.775 ns/day, 0.482 hours/ns, 576.105 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2639 | 1.2639 | 1.2639 | 0.0 | 72.82 Neigh | 0.13144 | 0.13144 | 0.13144 | 0.0 | 7.57 Comm | 0.025493 | 0.025493 | 0.025493 | 0.0 | 1.47 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29243 | 0.29243 | 0.29243 | 0.0 | 16.85 Other | | 0.02246 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17006 ave 17006 max 17006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17006 Ave neighs/atom = 4.2515 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798769373835, Press = 151.658433443705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 172.0531 172.0531 -0.13227254 -0.13227254 333.10428 333.10428 23107892 23107892 7.9754873 7.9754873 32000 172.10071 172.10071 -0.10908308 -0.10908308 333.15153 333.15153 27030431 27030431 6.8260585 6.8260585 Loop time of 1.48621 on 1 procs for 1000 steps with 4000 atoms Performance: 58.134 ns/day, 0.413 hours/ns, 672.852 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 71.80 Neigh | 0.11002 | 0.11002 | 0.11002 | 0.0 | 7.40 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 1.61 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.25309 | 0.25309 | 0.25309 | 0.0 | 17.03 Other | | 0.03202 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1578 ave 1578 max 1578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 3.62 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818879536765, Press = 146.33451864356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.10071 172.10071 -0.10908308 -0.10908308 333.15153 333.15153 27030431 27030431 6.8260585 6.8260585 33000 175.86404 175.86404 -0.16382426 -0.16382426 340.53784 340.53784 31627630 31627630 5.9470963 5.9470963 Loop time of 1.33556 on 1 procs for 1000 steps with 4000 atoms Performance: 64.692 ns/day, 0.371 hours/ns, 748.751 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93273 | 0.93273 | 0.93273 | 0.0 | 69.84 Neigh | 0.10878 | 0.10878 | 0.10878 | 0.0 | 8.15 Comm | 0.023949 | 0.023949 | 0.023949 | 0.0 | 1.79 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25105 | 0.25105 | 0.25105 | 0.0 | 18.80 Other | | 0.01901 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1496 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12168 ave 12168 max 12168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12168 Ave neighs/atom = 3.042 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903698138189, Press = 141.352695488525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.38 | 26.38 | 26.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 175.86404 175.86404 -0.16382426 -0.16382426 340.53784 340.53784 31627630 31627630 5.9470963 5.9470963 34000 171.78349 171.78349 -0.10884153 -0.10884153 332.53738 332.53738 36981388 36981388 4.9754112 4.9754112 Loop time of 1.35126 on 1 procs for 1000 steps with 4000 atoms Performance: 63.940 ns/day, 0.375 hours/ns, 740.048 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93124 | 0.93124 | 0.93124 | 0.0 | 68.92 Neigh | 0.10945 | 0.10945 | 0.10945 | 0.0 | 8.10 Comm | 0.035383 | 0.035383 | 0.035383 | 0.0 | 2.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.25615 | 0.25615 | 0.25615 | 0.0 | 18.96 Other | | 0.01889 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10682 ave 10682 max 10682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10682 Ave neighs/atom = 2.6705 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920105868567, Press = 136.680513026562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.42 | 26.42 | 26.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 171.78349 171.78349 -0.10884153 -0.10884153 332.53738 332.53738 36981388 36981388 4.9754112 4.9754112 35000 172.36004 172.36004 -0.075390986 -0.075390986 333.58804 333.58804 43204141 43204141 4.2678129 4.2678129 Loop time of 1.19784 on 1 procs for 1000 steps with 4000 atoms Performance: 72.130 ns/day, 0.333 hours/ns, 834.839 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80976 | 0.80976 | 0.80976 | 0.0 | 67.60 Neigh | 0.10217 | 0.10217 | 0.10217 | 0.0 | 8.53 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 1.79 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24673 | 0.24673 | 0.24673 | 0.0 | 20.60 Other | | 0.01773 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8976 ave 8976 max 8976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8976 Ave neighs/atom = 2.244 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876576978448, Press = 132.292259853024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.36004 172.36004 -0.075390986 -0.075390986 333.58804 333.58804 43204141 43204141 4.2678129 4.2678129 36000 172.58445 172.58445 -0.080541341 -0.080541341 334.03213 334.03213 50475715 50475715 3.6579952 3.6579952 Loop time of 1.15532 on 1 procs for 1000 steps with 4000 atoms Performance: 74.784 ns/day, 0.321 hours/ns, 865.561 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75296 | 0.75296 | 0.75296 | 0.0 | 65.17 Neigh | 0.11023 | 0.11023 | 0.11023 | 0.0 | 9.54 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 1.83 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.25224 | 0.25224 | 0.25224 | 0.0 | 21.83 Other | | 0.01864 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7704 ave 7704 max 7704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7704 Ave neighs/atom = 1.926 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85758533529, Press = 128.165069955541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.51 | 26.51 | 26.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.58445 172.58445 -0.080541341 -0.080541341 334.03213 334.03213 50475715 50475715 3.6579952 3.6579952 37000 173.15266 173.15266 0.082204699 0.082204699 334.81653 334.81653 58962614 58962614 3.1587139 3.1587139 Loop time of 1.0607 on 1 procs for 1000 steps with 4000 atoms Performance: 81.456 ns/day, 0.295 hours/ns, 942.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67078 | 0.67078 | 0.67078 | 0.0 | 63.24 Neigh | 0.10125 | 0.10125 | 0.10125 | 0.0 | 9.55 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 1.94 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24976 | 0.24976 | 0.24976 | 0.0 | 23.55 Other | | 0.01831 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6628 ave 6628 max 6628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6628 Ave neighs/atom = 1.657 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854547976063, Press = 124.277462174687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 173.15266 173.15266 0.082204699 0.082204699 334.81653 334.81653 58962614 58962614 3.1587139 3.1587139 38000 174.82181 174.82181 -0.0012519813 -0.0012519813 338.20706 338.20706 68860755 68860755 2.7199292 2.7199292 Loop time of 0.990775 on 1 procs for 1000 steps with 4000 atoms Performance: 87.204 ns/day, 0.275 hours/ns, 1009.311 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6107 | 0.6107 | 0.6107 | 0.0 | 61.64 Neigh | 0.097957 | 0.097957 | 0.097957 | 0.0 | 9.89 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 2.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.24402 | 0.24402 | 0.24402 | 0.0 | 24.63 Other | | 0.01763 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1138 ave 1138 max 1138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5652 Ave neighs/atom = 1.413 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848667556045, Press = 120.610081408156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 174.82181 174.82181 -0.0012519813 -0.0012519813 338.20706 338.20706 68860755 68860755 2.7199292 2.7199292 39000 170.23396 170.23396 0.042242792 0.042242792 329.24742 329.24742 80418618 80418618 2.2701902 2.2701902 Loop time of 1.10555 on 1 procs for 1000 steps with 4000 atoms Performance: 78.151 ns/day, 0.307 hours/ns, 904.528 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66905 | 0.66905 | 0.66905 | 0.0 | 60.52 Neigh | 0.10576 | 0.10576 | 0.10576 | 0.0 | 9.57 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 1.82 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.29169 | 0.29169 | 0.29169 | 0.0 | 26.38 Other | | 0.01888 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1075 ave 1075 max 1075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4666 Ave neighs/atom = 1.1665 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 80418617.7994146 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:17:19