# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.24405661970377*${_u_distance} variable latticeconst_converted equal 4.24405661970377*1 lattice fcc ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001055 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_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 76444.0182483146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 76444.0182483146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 76444.0182483146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.242 | 6.242 | 6.242 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 45.53705 45.53705 -95.657278 -95.657278 273.15 273.15 76444.018 76444.018 1972.8444 1972.8444 1000 121.86011 121.86011 -18.322904 -18.322904 271.19354 271.19354 113106.43 113106.43 4061.6738 4061.6738 Loop time of 31.2329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.018 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.602 | 29.602 | 29.602 | 0.0 | 94.78 Neigh | 0.97337 | 0.97337 | 0.97337 | 0.0 | 3.12 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 0.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.36804 | 0.36804 | 0.36804 | 0.0 | 1.18 Other | | 0.08103 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 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: 501802 ave 501802 max 501802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501802 Ave neighs/atom = 125.451 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 121.86011 121.86011 -18.322904 -18.322904 271.19354 271.19354 113106.43 113106.43 4061.6738 4061.6738 2000 123.65883 123.65883 -19.054449 -19.054449 276.08852 276.08852 153806.95 153806.95 2023.9269 2023.9269 Loop time of 15.2983 on 1 procs for 1000 steps with 4000 atoms Performance: 5.648 ns/day, 4.250 hours/ns, 65.367 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.329 | 14.329 | 14.329 | 0.0 | 93.66 Neigh | 0.5567 | 0.5567 | 0.5567 | 0.0 | 3.64 Comm | 0.06896 | 0.06896 | 0.06896 | 0.0 | 0.45 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30498 | 0.30498 | 0.30498 | 0.0 | 1.99 Other | | 0.03866 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365718 ave 365718 max 365718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365718 Ave neighs/atom = 91.4295 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 123.65883 123.65883 -19.054449 -19.054449 276.08852 276.08852 153806.95 153806.95 2023.9269 2023.9269 3000 124.68215 124.68215 -15.852496 -15.852496 271.87381 271.87381 197874.55 197874.55 1295.2602 1295.2602 Loop time of 12.3279 on 1 procs for 1000 steps with 4000 atoms Performance: 7.008 ns/day, 3.424 hours/ns, 81.117 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.501 | 11.501 | 11.501 | 0.0 | 93.29 Neigh | 0.44981 | 0.44981 | 0.44981 | 0.0 | 3.65 Comm | 0.066441 | 0.066441 | 0.066441 | 0.0 | 0.54 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.28516 | 0.28516 | 0.28516 | 0.0 | 2.31 Other | | 0.0254 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282688 ave 282688 max 282688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282688 Ave neighs/atom = 70.672 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 124.68215 124.68215 -15.852496 -15.852496 271.87381 271.87381 197874.55 197874.55 1295.2602 1295.2602 4000 128.14045 128.14045 -13.712292 -13.712292 274.42375 274.42375 247886.07 247886.07 898.91587 898.91587 Loop time of 10.2606 on 1 procs for 1000 steps with 4000 atoms Performance: 8.421 ns/day, 2.850 hours/ns, 97.460 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4551 | 9.4551 | 9.4551 | 0.0 | 92.15 Neigh | 0.41376 | 0.41376 | 0.41376 | 0.0 | 4.03 Comm | 0.058647 | 0.058647 | 0.058647 | 0.0 | 0.57 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30387 | 0.30387 | 0.30387 | 0.0 | 2.96 Other | | 0.02917 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225058 ave 225058 max 225058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225058 Ave neighs/atom = 56.2645 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 128.14045 128.14045 -13.712292 -13.712292 274.42375 274.42375 247886.07 247886.07 898.91587 898.91587 5000 130.7105 130.7105 -11.678689 -11.678689 275.46154 275.46154 304965.48 304965.48 666.16935 666.16935 Loop time of 8.0063 on 1 procs for 1000 steps with 4000 atoms Performance: 10.791 ns/day, 2.224 hours/ns, 124.902 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2565 | 7.2565 | 7.2565 | 0.0 | 90.64 Neigh | 0.3435 | 0.3435 | 0.3435 | 0.0 | 4.29 Comm | 0.051895 | 0.051895 | 0.051895 | 0.0 | 0.65 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33071 | 0.33071 | 0.33071 | 0.0 | 4.13 Other | | 0.02361 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184238 ave 184238 max 184238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184238 Ave neighs/atom = 46.0595 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.091258411964, Press = 678.708373234733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 130.7105 130.7105 -11.678689 -11.678689 275.46154 275.46154 304965.48 304965.48 666.16935 666.16935 6000 132.16049 132.16049 -9.599159 -9.599159 274.24365 274.24365 371220.9 371220.9 510.02203 510.02203 Loop time of 7.07559 on 1 procs for 1000 steps with 4000 atoms Performance: 12.211 ns/day, 1.965 hours/ns, 141.331 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3031 | 6.3031 | 6.3031 | 0.0 | 89.08 Neigh | 0.35524 | 0.35524 | 0.35524 | 0.0 | 5.02 Comm | 0.061288 | 0.061288 | 0.061288 | 0.0 | 0.87 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31888 | 0.31888 | 0.31888 | 0.0 | 4.51 Other | | 0.03706 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151250 ave 151250 max 151250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151250 Ave neighs/atom = 37.8125 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.341628579532, Press = 591.525428663032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 132.16049 132.16049 -9.599159 -9.599159 274.24365 274.24365 371220.9 371220.9 510.02203 510.02203 7000 133.75135 133.75135 -8.2113495 -8.2113495 274.63648 274.63648 449030.53 449030.53 403.78928 403.78928 Loop time of 7.83163 on 1 procs for 1000 steps with 4000 atoms Performance: 11.032 ns/day, 2.175 hours/ns, 127.687 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7295 | 6.7295 | 6.7295 | 0.0 | 85.93 Neigh | 0.42091 | 0.42091 | 0.42091 | 0.0 | 5.37 Comm | 0.076752 | 0.076752 | 0.076752 | 0.0 | 0.98 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.56293 | 0.56293 | 0.56293 | 0.0 | 7.19 Other | | 0.04149 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124028 ave 124028 max 124028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124028 Ave neighs/atom = 31.007 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.185124548067, Press = 528.591062929556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 133.75135 133.75135 -8.2113495 -8.2113495 274.63648 274.63648 449030.53 449030.53 403.78928 403.78928 8000 133.49471 133.49471 -6.8081817 -6.8081817 271.42545 271.42545 539585.93 539585.93 322.54156 322.54156 Loop time of 6.82428 on 1 procs for 1000 steps with 4000 atoms Performance: 12.661 ns/day, 1.896 hours/ns, 146.536 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.092 | 6.092 | 6.092 | 0.0 | 89.27 Neigh | 0.30272 | 0.30272 | 0.30272 | 0.0 | 4.44 Comm | 0.055915 | 0.055915 | 0.055915 | 0.0 | 0.82 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33748 | 0.33748 | 0.33748 | 0.0 | 4.95 Other | | 0.03617 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3535 ave 3535 max 3535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103808 ave 103808 max 103808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103808 Ave neighs/atom = 25.952 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.177365925963, Press = 475.173768754088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 133.49471 133.49471 -6.8081817 -6.8081817 271.42545 271.42545 539585.93 539585.93 322.54156 322.54156 9000 134.86184 134.86184 -5.6127421 -5.6127421 271.7576 271.7576 646179.73 646179.73 261.06441 261.06441 Loop time of 4.79388 on 1 procs for 1000 steps with 4000 atoms Performance: 18.023 ns/day, 1.332 hours/ns, 208.599 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1348 | 4.1348 | 4.1348 | 0.0 | 86.25 Neigh | 0.26043 | 0.26043 | 0.26043 | 0.0 | 5.43 Comm | 0.040741 | 0.040741 | 0.040741 | 0.0 | 0.85 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32155 | 0.32155 | 0.32155 | 0.0 | 6.71 Other | | 0.03635 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86446 ave 86446 max 86446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86446 Ave neighs/atom = 21.6115 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411128128027, Press = 431.278268096465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 134.86184 134.86184 -5.6127421 -5.6127421 271.7576 271.7576 646179.73 646179.73 261.06441 261.06441 10000 135.14022 135.14022 -4.9514768 -4.9514768 271.01689 271.01689 770555.69 770555.69 210.4609 210.4609 Loop time of 3.92073 on 1 procs for 1000 steps with 4000 atoms Performance: 22.037 ns/day, 1.089 hours/ns, 255.054 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3652 | 3.3652 | 3.3652 | 0.0 | 85.83 Neigh | 0.19842 | 0.19842 | 0.19842 | 0.0 | 5.06 Comm | 0.054823 | 0.054823 | 0.054823 | 0.0 | 1.40 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.27969 | 0.27969 | 0.27969 | 0.0 | 7.13 Other | | 0.02254 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3029 ave 3029 max 3029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71886 ave 71886 max 71886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71886 Ave neighs/atom = 17.9715 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298846982662, Press = 393.610258562143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 135.14022 135.14022 -4.9514768 -4.9514768 271.01689 271.01689 770555.69 770555.69 210.4609 210.4609 11000 137.22358 137.22358 -3.8575283 -3.8575283 272.93097 272.93097 916438.26 916438.26 179.89999 179.89999 Loop time of 3.68229 on 1 procs for 1000 steps with 4000 atoms Performance: 23.464 ns/day, 1.023 hours/ns, 271.570 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0015 | 3.0015 | 3.0015 | 0.0 | 81.51 Neigh | 0.22186 | 0.22186 | 0.22186 | 0.0 | 6.02 Comm | 0.035427 | 0.035427 | 0.035427 | 0.0 | 0.96 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40139 | 0.40139 | 0.40139 | 0.0 | 10.90 Other | | 0.02203 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2886 ave 2886 max 2886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61350 ave 61350 max 61350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61350 Ave neighs/atom = 15.3375 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.993656045353, Press = 361.371315249932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 137.22358 137.22358 -3.8575283 -3.8575283 272.93097 272.93097 916438.26 916438.26 179.89999 179.89999 12000 136.97481 136.97481 -3.3450215 -3.3450215 271.45824 271.45824 1087198 1087198 147.4986 147.4986 Loop time of 3.96919 on 1 procs for 1000 steps with 4000 atoms Performance: 21.768 ns/day, 1.103 hours/ns, 251.940 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2077 | 3.2077 | 3.2077 | 0.0 | 80.81 Neigh | 0.24411 | 0.24411 | 0.24411 | 0.0 | 6.15 Comm | 0.047651 | 0.047651 | 0.047651 | 0.0 | 1.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.40107 | 0.40107 | 0.40107 | 0.0 | 10.10 Other | | 0.06865 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2651 ave 2651 max 2651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51016 ave 51016 max 51016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51016 Ave neighs/atom = 12.754 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.039385084147, Press = 333.402402755563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 136.97481 136.97481 -3.3450215 -3.3450215 271.45824 271.45824 1087198 1087198 147.4986 147.4986 13000 136.26968 136.26968 -2.6769669 -2.6769669 268.80171 268.80171 1288201.9 1288201.9 122.09189 122.09189 Loop time of 2.65277 on 1 procs for 1000 steps with 4000 atoms Performance: 32.570 ns/day, 0.737 hours/ns, 376.965 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1541 | 2.1541 | 2.1541 | 0.0 | 81.20 Neigh | 0.15111 | 0.15111 | 0.15111 | 0.0 | 5.70 Comm | 0.031387 | 0.031387 | 0.031387 | 0.0 | 1.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.29473 | 0.29473 | 0.29473 | 0.0 | 11.11 Other | | 0.02132 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 10.7925 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.052719704397, Press = 309.04622260305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 136.26968 136.26968 -2.6769669 -2.6769669 268.80171 268.80171 1288201.9 1288201.9 122.09189 122.09189 14000 138.64261 138.64261 -2.4176496 -2.4176496 272.89065 272.89065 1521966.4 1521966.4 103.61618 103.61618 Loop time of 2.48139 on 1 procs for 1000 steps with 4000 atoms Performance: 34.819 ns/day, 0.689 hours/ns, 403.000 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0177 | 2.0177 | 2.0177 | 0.0 | 81.31 Neigh | 0.13301 | 0.13301 | 0.13301 | 0.0 | 5.36 Comm | 0.03009 | 0.03009 | 0.03009 | 0.0 | 1.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28004 | 0.28004 | 0.28004 | 0.0 | 11.29 Other | | 0.02054 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2335 ave 2335 max 2335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36448 ave 36448 max 36448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36448 Ave neighs/atom = 9.112 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.94386557536, Press = 287.47988441832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.64261 138.64261 -2.4176496 -2.4176496 272.89065 272.89065 1521966.4 1521966.4 103.61618 103.61618 15000 138.84398 138.84398 -1.7826102 -1.7826102 272.05168 272.05168 1796850.9 1796850.9 87.978662 87.978662 Loop time of 2.22203 on 1 procs for 1000 steps with 4000 atoms Performance: 38.883 ns/day, 0.617 hours/ns, 450.039 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7442 | 1.7442 | 1.7442 | 0.0 | 78.50 Neigh | 0.1279 | 0.1279 | 0.1279 | 0.0 | 5.76 Comm | 0.041735 | 0.041735 | 0.041735 | 0.0 | 1.88 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2876 | 0.2876 | 0.2876 | 0.0 | 12.94 Other | | 0.02055 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31026 ave 31026 max 31026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31026 Ave neighs/atom = 7.7565 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.956514834043, Press = 268.431855092122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.345 | 6.345 | 6.345 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 138.84398 138.84398 -1.7826102 -1.7826102 272.05168 272.05168 1796850.9 1796850.9 87.978662 87.978662 16000 138.12267 138.12267 -1.9619664 -1.9619664 271.00323 271.00323 2121245.6 2121245.6 71.820332 71.820332 Loop time of 2.70305 on 1 procs for 1000 steps with 4000 atoms Performance: 31.964 ns/day, 0.751 hours/ns, 369.952 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0688 | 2.0688 | 2.0688 | 0.0 | 76.53 Neigh | 0.12972 | 0.12972 | 0.12972 | 0.0 | 4.80 Comm | 0.045076 | 0.045076 | 0.045076 | 0.0 | 1.67 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.43857 | 0.43857 | 0.43857 | 0.0 | 16.22 Other | | 0.02084 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1966 ave 1966 max 1966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26376 ave 26376 max 26376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26376 Ave neighs/atom = 6.594 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.019631494814, Press = 251.514024326398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 138.12267 138.12267 -1.9619664 -1.9619664 271.00323 271.00323 2121245.6 2121245.6 71.820332 71.820332 17000 139.9815 139.9815 -1.3052538 -1.3052538 273.3288 273.3288 2499497.4 2499497.4 62.631077 62.631077 Loop time of 2.05017 on 1 procs for 1000 steps with 4000 atoms Performance: 42.143 ns/day, 0.569 hours/ns, 487.764 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4708 | 1.4708 | 1.4708 | 0.0 | 71.74 Neigh | 0.13227 | 0.13227 | 0.13227 | 0.0 | 6.45 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 1.89 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.387 | 0.387 | 0.387 | 0.0 | 18.88 Other | | 0.02137 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1833 ave 1833 max 1833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22506 ave 22506 max 22506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22506 Ave neighs/atom = 5.6265 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.001806729156, Press = 236.31392784017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.381 | 6.381 | 6.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 139.9815 139.9815 -1.3052538 -1.3052538 273.3288 273.3288 2499497.4 2499497.4 62.631077 62.631077 18000 142.35356 142.35356 -1.3281768 -1.3281768 277.96207 277.96207 2943802.9 2943802.9 53.368564 53.368564 Loop time of 2.27659 on 1 procs for 1000 steps with 4000 atoms Performance: 37.951 ns/day, 0.632 hours/ns, 439.253 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6753 | 1.6753 | 1.6753 | 0.0 | 73.59 Neigh | 0.11124 | 0.11124 | 0.11124 | 0.0 | 4.89 Comm | 0.059771 | 0.059771 | 0.059771 | 0.0 | 2.63 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.40898 | 0.40898 | 0.40898 | 0.0 | 17.96 Other | | 0.02126 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19158 ave 19158 max 19158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19158 Ave neighs/atom = 4.7895 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.997423141817, Press = 222.648675141918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 142.35356 142.35356 -1.3281768 -1.3281768 277.96207 277.96207 2943802.9 2943802.9 53.368564 53.368564 19000 135.19509 135.19509 -1.2197038 -1.2197038 263.90367 263.90367 3462611.3 3462611.3 42.686205 42.686205 Loop time of 1.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 51.889 ns/day, 0.463 hours/ns, 600.565 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2046 | 1.2046 | 1.2046 | 0.0 | 72.35 Neigh | 0.077302 | 0.077302 | 0.077302 | 0.0 | 4.64 Comm | 0.035544 | 0.035544 | 0.035544 | 0.0 | 2.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31518 | 0.31518 | 0.31518 | 0.0 | 18.93 Other | | 0.03239 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1578 ave 1578 max 1578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16188 ave 16188 max 16188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16188 Ave neighs/atom = 4.047 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.898761489898, Press = 210.273505092427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 135.19509 135.19509 -1.2197038 -1.2197038 263.90367 263.90367 3462611.3 3462611.3 42.686205 42.686205 20000 138.83074 138.83074 -1.0118589 -1.0118589 270.535 270.535 4069416.9 4069416.9 37.085097 37.085097 Loop time of 1.73948 on 1 procs for 1000 steps with 4000 atoms Performance: 49.670 ns/day, 0.483 hours/ns, 574.886 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2696 | 1.2696 | 1.2696 | 0.0 | 72.99 Neigh | 0.10438 | 0.10438 | 0.10438 | 0.0 | 6.00 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 1.99 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31128 | 0.31128 | 0.31128 | 0.0 | 17.89 Other | | 0.01951 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1467 ave 1467 max 1467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13804 ave 13804 max 13804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13804 Ave neighs/atom = 3.451 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817671158076, Press = 199.053584490209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.458 | 6.458 | 6.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 138.83074 138.83074 -1.0118589 -1.0118589 270.535 270.535 4069416.9 4069416.9 37.085097 37.085097 21000 140.13861 140.13861 -0.86365028 -0.86365028 272.77844 272.77844 4779327.7 4779327.7 31.822312 31.822312 Loop time of 1.64042 on 1 procs for 1000 steps with 4000 atoms Performance: 52.670 ns/day, 0.456 hours/ns, 609.602 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 66.36 Neigh | 0.088579 | 0.088579 | 0.088579 | 0.0 | 5.40 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 1.44 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.39245 | 0.39245 | 0.39245 | 0.0 | 23.92 Other | | 0.04715 | | | 2.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1383 ave 1383 max 1383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11636 ave 11636 max 11636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11636 Ave neighs/atom = 2.909 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.805391706462, Press = 188.841456749133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.494 | 6.494 | 6.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.13861 140.13861 -0.86365028 -0.86365028 272.77844 272.77844 4779327.7 4779327.7 31.822312 31.822312 22000 140.03252 140.03252 -0.62008078 -0.62008078 272.102 272.102 5615430.3 5615430.3 27.191905 27.191905 Loop time of 1.37497 on 1 procs for 1000 steps with 4000 atoms Performance: 62.838 ns/day, 0.382 hours/ns, 727.288 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91632 | 0.91632 | 0.91632 | 0.0 | 66.64 Neigh | 0.08891 | 0.08891 | 0.08891 | 0.0 | 6.47 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 2.70 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31214 | 0.31214 | 0.31214 | 0.0 | 22.70 Other | | 0.0204 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1335 ave 1335 max 1335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9976 Ave neighs/atom = 2.494 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.846153595401, Press = 179.53234027484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.535 | 6.535 | 6.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 140.03252 140.03252 -0.62008078 -0.62008078 272.102 272.102 5615430.3 5615430.3 27.191905 27.191905 23000 142.20453 142.20453 -0.48001527 -0.48001527 276.03293 276.03293 6591608.8 6591608.8 23.472097 23.472097 Loop time of 2.37403 on 1 procs for 1000 steps with 4000 atoms Performance: 36.394 ns/day, 0.659 hours/ns, 421.225 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6811 | 1.6811 | 1.6811 | 0.0 | 70.81 Neigh | 0.18562 | 0.18562 | 0.18562 | 0.0 | 7.82 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 0.84 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.45428 | 0.45428 | 0.45428 | 0.0 | 19.14 Other | | 0.03303 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8448 ave 8448 max 8448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8448 Ave neighs/atom = 2.112 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.862349553338, Press = 171.001530581227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.579 | 6.579 | 6.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 142.20453 142.20453 -0.48001527 -0.48001527 276.03293 276.03293 6591608.8 6591608.8 23.472097 23.472097 24000 138.19205 138.19205 -0.50441213 -0.50441213 268.31771 268.31771 7733295.8 7733295.8 19.340346 19.340346 Loop time of 2.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 39.557 ns/day, 0.607 hours/ns, 457.834 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 65.94 Neigh | 0.12956 | 0.12956 | 0.12956 | 0.0 | 5.93 Comm | 0.032332 | 0.032332 | 0.032332 | 0.0 | 1.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.56174 | 0.56174 | 0.56174 | 0.0 | 25.72 Other | | 0.02025 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1212 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7312 Ave neighs/atom = 1.828 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.864907031927, Press = 163.165305828586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.627 | 6.627 | 6.627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 138.19205 138.19205 -0.50441213 -0.50441213 268.31771 268.31771 7733295.8 7733295.8 19.340346 19.340346 25000 138.62721 138.62721 -0.27752639 -0.27752639 268.72064 268.72064 9062040.3 9062040.3 16.639943 16.639943 Loop time of 1.51728 on 1 procs for 1000 steps with 4000 atoms Performance: 56.944 ns/day, 0.421 hours/ns, 659.072 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95033 | 0.95033 | 0.95033 | 0.0 | 62.63 Neigh | 0.095482 | 0.095482 | 0.095482 | 0.0 | 6.29 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 1.19 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.42021 | 0.42021 | 0.42021 | 0.0 | 27.69 Other | | 0.0331 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1149 ave 1149 max 1149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6084 Ave neighs/atom = 1.521 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.792316066734, Press = 155.946649059174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 138.62721 138.62721 -0.27752639 -0.27752639 268.72064 268.72064 9062040.3 9062040.3 16.639943 16.639943 26000 140.88952 140.88952 -0.27789425 -0.27789425 273.09793 273.09793 10622571 10622571 14.35279 14.35279 Loop time of 1.51521 on 1 procs for 1000 steps with 4000 atoms Performance: 57.022 ns/day, 0.421 hours/ns, 659.975 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91867 | 0.91867 | 0.91867 | 0.0 | 60.63 Neigh | 0.097875 | 0.097875 | 0.097875 | 0.0 | 6.46 Comm | 0.033594 | 0.033594 | 0.033594 | 0.0 | 2.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.44407 | 0.44407 | 0.44407 | 0.0 | 29.31 Other | | 0.02095 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1089 ave 1089 max 1089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5422 Ave neighs/atom = 1.3555 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.793880348678, Press = 149.290670331314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.768 | 6.768 | 6.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 140.88952 140.88952 -0.27789425 -0.27789425 273.09793 273.09793 10622571 10622571 14.35279 14.35279 27000 140.82095 140.82095 -0.30525668 -0.30525668 273.01822 273.01822 12444717 12444717 12.201262 12.201262 Loop time of 1.50862 on 1 procs for 1000 steps with 4000 atoms Performance: 57.271 ns/day, 0.419 hours/ns, 662.857 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93869 | 0.93869 | 0.93869 | 0.0 | 62.22 Neigh | 0.17798 | 0.17798 | 0.17798 | 0.0 | 11.80 Comm | 0.030295 | 0.030295 | 0.030295 | 0.0 | 2.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.34238 | 0.34238 | 0.34238 | 0.0 | 22.70 Other | | 0.01919 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1084 ave 1084 max 1084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4516 ave 4516 max 4516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4516 Ave neighs/atom = 1.129 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.804546866562, Press = 143.131717306542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.866 | 6.866 | 6.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.82095 140.82095 -0.30525668 -0.30525668 273.01822 273.01822 12444717 12444717 12.201262 12.201262 28000 143.3572 143.3572 -0.27310168 -0.27310168 277.86256 277.86256 14577570 14577570 10.587568 10.587568 Loop time of 1.19031 on 1 procs for 1000 steps with 4000 atoms Performance: 72.586 ns/day, 0.331 hours/ns, 840.119 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70921 | 0.70921 | 0.70921 | 0.0 | 59.58 Neigh | 0.094373 | 0.094373 | 0.094373 | 0.0 | 7.93 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 1.43 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.35036 | 0.35036 | 0.35036 | 0.0 | 29.43 Other | | 0.01929 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3896 ave 3896 max 3896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3896 Ave neighs/atom = 0.974 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817430844919, Press = 137.423424118746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.938 | 6.938 | 6.938 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 143.3572 143.3572 -0.27310168 -0.27310168 277.86256 277.86256 14577570 14577570 10.587568 10.587568 29000 141.34402 141.34402 -0.26167717 -0.26167717 273.94582 273.94582 17073497 17073497 8.8930121 8.8930121 Loop time of 1.12033 on 1 procs for 1000 steps with 4000 atoms Performance: 77.120 ns/day, 0.311 hours/ns, 892.596 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61861 | 0.61861 | 0.61861 | 0.0 | 55.22 Neigh | 0.067998 | 0.067998 | 0.067998 | 0.0 | 6.07 Comm | 0.028148 | 0.028148 | 0.028148 | 0.0 | 2.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37345 | 0.37345 | 0.37345 | 0.0 | 33.33 Other | | 0.03208 | | | 2.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 968 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3276 Ave neighs/atom = 0.819 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.841193965093, Press = 132.120809697892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.055 | 7.055 | 7.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.34402 141.34402 -0.26167717 -0.26167717 273.94582 273.94582 17073497 17073497 8.8930121 8.8930121 30000 139.11399 139.11399 -0.19453314 -0.19453314 269.50178 269.50178 19967571 19967571 7.4768485 7.4768485 Loop time of 1.09362 on 1 procs for 1000 steps with 4000 atoms Performance: 79.003 ns/day, 0.304 hours/ns, 914.391 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54669 | 0.54669 | 0.54669 | 0.0 | 49.99 Neigh | 0.083709 | 0.083709 | 0.083709 | 0.0 | 7.65 Comm | 0.034768 | 0.034768 | 0.034768 | 0.0 | 3.18 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.3964 | 0.3964 | 0.3964 | 0.0 | 36.25 Other | | 0.032 | | | 2.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 913 ave 913 max 913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2760 ave 2760 max 2760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2760 Ave neighs/atom = 0.69 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.774647681378, Press = 127.181550305408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.185 | 7.185 | 7.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 139.11399 139.11399 -0.19453314 -0.19453314 269.50178 269.50178 19967571 19967571 7.4768485 7.4768485 31000 141.01657 141.01657 -0.0264328 -0.0264328 272.85725 272.85725 23360785 23360785 6.514325 6.514325 Loop time of 1.08673 on 1 procs for 1000 steps with 4000 atoms Performance: 79.504 ns/day, 0.302 hours/ns, 920.189 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64832 | 0.64832 | 0.64832 | 0.0 | 59.66 Neigh | 0.091878 | 0.091878 | 0.091878 | 0.0 | 8.45 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 1.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31173 | 0.31173 | 0.31173 | 0.0 | 28.68 Other | | 0.01899 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 861 ave 861 max 861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2438 ave 2438 max 2438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2438 Ave neighs/atom = 0.6095 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.760286348319, Press = 122.57674666206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.328 | 7.328 | 7.328 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 141.01657 141.01657 -0.0264328 -0.0264328 272.85725 272.85725 23360785 23360785 6.514325 6.514325 32000 140.73052 140.73052 -0.18335161 -0.18335161 272.60743 272.60743 27334136 27334136 5.5125716 5.5125716 Loop time of 1.07953 on 1 procs for 1000 steps with 4000 atoms Performance: 80.035 ns/day, 0.300 hours/ns, 926.333 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65641 | 0.65641 | 0.65641 | 0.0 | 60.81 Neigh | 0.09297 | 0.09297 | 0.09297 | 0.0 | 8.61 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 1.38 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.2967 | 0.2967 | 0.2967 | 0.0 | 27.48 Other | | 0.01847 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2040 ave 2040 max 2040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2040 Ave neighs/atom = 0.51 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.777094791862, Press = 118.274898998541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.485 | 7.485 | 7.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.73052 140.73052 -0.18335161 -0.18335161 272.60743 272.60743 27334136 27334136 5.5125716 5.5125716 33000 141.07886 141.07886 -0.12132849 -0.12132849 273.16133 273.16133 31957434 31957434 4.7319351 4.7319351 Loop time of 0.869132 on 1 procs for 1000 steps with 4000 atoms Performance: 99.410 ns/day, 0.241 hours/ns, 1150.573 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47938 | 0.47938 | 0.47938 | 0.0 | 55.16 Neigh | 0.098742 | 0.098742 | 0.098742 | 0.0 | 11.36 Comm | 0.01433 | 0.01433 | 0.01433 | 0.0 | 1.65 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.2585 | 0.2585 | 0.2585 | 0.0 | 29.74 Other | | 0.01812 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1770 ave 1770 max 1770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1770 Ave neighs/atom = 0.4425 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.752920553682, Press = 114.247328905535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.715 | 7.715 | 7.715 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 141.07886 141.07886 -0.12132849 -0.12132849 273.16133 273.16133 31957434 31957434 4.7319351 4.7319351 34000 142.91616 142.91616 -0.12297033 -0.12297033 276.71889 276.71889 37360683 37360683 4.0998693 4.0998693 Loop time of 1.0375 on 1 procs for 1000 steps with 4000 atoms Performance: 83.277 ns/day, 0.288 hours/ns, 963.853 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54409 | 0.54409 | 0.54409 | 0.0 | 52.44 Neigh | 0.10997 | 0.10997 | 0.10997 | 0.0 | 10.60 Comm | 0.053323 | 0.053323 | 0.053323 | 0.0 | 5.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31195 | 0.31195 | 0.31195 | 0.0 | 30.07 Other | | 0.01813 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 715 ave 715 max 715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1552 Ave neighs/atom = 0.388 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758994585054, Press = 110.471604053008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.906 | 7.906 | 7.906 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 142.91616 142.91616 -0.12297033 -0.12297033 276.71889 276.71889 37360683 37360683 4.0998693 4.0998693 35000 138.81482 138.81482 -0.11129259 -0.11129259 268.76199 268.76199 43676135 43676135 3.4019779 3.4019779 Loop time of 0.83994 on 1 procs for 1000 steps with 4000 atoms Performance: 102.864 ns/day, 0.233 hours/ns, 1190.561 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41679 | 0.41679 | 0.41679 | 0.0 | 49.62 Neigh | 0.11566 | 0.11566 | 0.11566 | 0.0 | 13.77 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 1.69 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.27479 | 0.27479 | 0.27479 | 0.0 | 32.71 Other | | 0.01846 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 691 ave 691 max 691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1314 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1314 Ave neighs/atom = 0.3285 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.770668375029, Press = 106.925864955916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.259 | 8.259 | 8.259 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 138.81482 138.81482 -0.11129259 -0.11129259 268.76199 268.76199 43676135 43676135 3.4019779 3.4019779 36000 140.24204 140.24204 -0.08772102 -0.08772102 271.47743 271.47743 51046169 51046169 2.9395668 2.9395668 Loop time of 1.03686 on 1 procs for 1000 steps with 4000 atoms Performance: 83.328 ns/day, 0.288 hours/ns, 964.449 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53729 | 0.53729 | 0.53729 | 0.0 | 51.82 Neigh | 0.10943 | 0.10943 | 0.10943 | 0.0 | 10.55 Comm | 0.0144 | 0.0144 | 0.0144 | 0.0 | 1.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.35615 | 0.35615 | 0.35615 | 0.0 | 34.35 Other | | 0.0195 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 641 ave 641 max 641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1056 Ave neighs/atom = 0.264 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.797618127784, Press = 103.590806999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.492 | 8.492 | 8.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 140.24204 140.24204 -0.08772102 -0.08772102 271.47743 271.47743 51046169 51046169 2.9395668 2.9395668 37000 139.71125 139.71125 -0.059173168 -0.059173168 270.39537 270.39537 59635916 59635916 2.5100687 2.5100687 Loop time of 0.919205 on 1 procs for 1000 steps with 4000 atoms Performance: 93.994 ns/day, 0.255 hours/ns, 1087.897 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4298 | 0.4298 | 0.4298 | 0.0 | 46.76 Neigh | 0.1554 | 0.1554 | 0.1554 | 0.0 | 16.91 Comm | 0.016636 | 0.016636 | 0.016636 | 0.0 | 1.81 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.29903 | 0.29903 | 0.29903 | 0.0 | 32.53 Other | | 0.01829 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890 Ave neighs/atom = 0.2225 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80131556471, Press = 100.44900718283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.831 | 8.831 | 8.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 139.71125 139.71125 -0.059173168 -0.059173168 270.39537 270.39537 59635916 59635916 2.5100687 2.5100687 38000 141.96576 141.96576 -0.017598582 -0.017598582 274.67644 274.67644 69665804 69665804 2.183446 2.183446 Loop time of 0.884076 on 1 procs for 1000 steps with 4000 atoms Performance: 97.729 ns/day, 0.246 hours/ns, 1131.124 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42938 | 0.42938 | 0.42938 | 0.0 | 48.57 Neigh | 0.12257 | 0.12257 | 0.12257 | 0.0 | 13.86 Comm | 0.012982 | 0.012982 | 0.012982 | 0.0 | 1.47 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.28868 | 0.28868 | 0.28868 | 0.0 | 32.65 Other | | 0.03042 | | | 3.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 597 ave 597 max 597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 0.2 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.832931096077, Press = 97.485267375525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.3 | 9.3 | 9.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 141.96576 141.96576 -0.017598582 -0.017598582 274.67644 274.67644 69665804 69665804 2.183446 2.183446 39000 141.76146 141.76146 -0.015199814 -0.015199814 274.27655 274.27655 81353840 81353840 1.8647322 1.8647322 Loop time of 0.89949 on 1 procs for 1000 steps with 4000 atoms Performance: 96.054 ns/day, 0.250 hours/ns, 1111.741 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38607 | 0.38607 | 0.38607 | 0.0 | 42.92 Neigh | 0.15316 | 0.15316 | 0.15316 | 0.0 | 17.03 Comm | 0.012703 | 0.012703 | 0.012703 | 0.0 | 1.41 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.32783 | 0.32783 | 0.32783 | 0.0 | 36.45 Other | | 0.01967 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662 Ave neighs/atom = 0.1655 Neighbor list builds = 43 Dangerous builds = 0 if "${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 81353839.5451137 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:02:37