# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.556477576494217*${_u_distance} variable latticeconst_converted equal 3.556477576494217*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647757649422 Lattice spacing in x,y,z = 3.55648 3.55648 3.55648 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.5648 35.5648 35.5648) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000754118 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_531038274471_000-files/b'FeTiClibrary.meam' Fe Ti C ./SM_531038274471_000-files/b'FeTiC.meam' C mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44984.2231084184 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2231084184/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2231084184/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2231084184/(1*1*${_u_distance}) variable V0_metal equal 44984.2231084184/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2231084184*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2231084184 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 50.98 | 50.98 | 50.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.223 44984.223 6215.0554 6215.0554 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58857 250.58857 45267.945 45267.945 -1354.3655 -1354.3655 Loop time of 424.402 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.889 hours/ns, 2.356 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.35 | 423.35 | 423.35 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.04 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.79682 | 0.79682 | 0.79682 | 0.0 | 0.19 Other | | 0.09608 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 952000 ave 952000 max 952000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.904e+06 ave 1.904e+06 max 1.904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1904000 Ave neighs/atom = 238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.44 | 51.44 | 51.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58857 250.58857 45267.945 45267.945 -1354.3655 -1354.3655 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73169 245.73169 45245.981 45245.981 -808.91061 -808.91061 Loop time of 448.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.193 ns/day, 124.580 hours/ns, 2.230 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.5 | 447.5 | 447.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.04 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.79729 | 0.79729 | 0.79729 | 0.0 | 0.18 Other | | 0.03645 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972089 ave 972089 max 972089 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94418e+06 ave 1.94418e+06 max 1.94418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944178 Ave neighs/atom = 243.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.44 | 51.44 | 51.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73169 245.73169 45245.981 45245.981 -808.91061 -808.91061 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.221 253.221 45228.841 45228.841 1279.3287 1279.3287 Loop time of 449.751 on 1 procs for 1000 steps with 8000 atoms Performance: 0.192 ns/day, 124.931 hours/ns, 2.223 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.51 | 448.51 | 448.51 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27177 | 0.27177 | 0.27177 | 0.0 | 0.06 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.92686 | 0.92686 | 0.92686 | 0.0 | 0.21 Other | | 0.04631 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971610 ave 971610 max 971610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94322e+06 ave 1.94322e+06 max 1.94322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943220 Ave neighs/atom = 242.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.45 | 51.45 | 51.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.221 253.221 45228.841 45228.841 1279.3287 1279.3287 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86533 256.86533 45244.472 45244.472 -673.72577 -673.72577 Loop time of 484.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.178 ns/day, 134.661 hours/ns, 2.063 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.65 | 483.65 | 483.65 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21069 | 0.21069 | 0.21069 | 0.0 | 0.04 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.78616 | 0.78616 | 0.78616 | 0.0 | 0.16 Other | | 0.1367 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972294 ave 972294 max 972294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94459e+06 ave 1.94459e+06 max 1.94459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944588 Ave neighs/atom = 243.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.45 | 51.45 | 51.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86533 256.86533 45244.472 45244.472 -673.72577 -673.72577 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.3974 250.3974 45254.697 45254.697 -1636.874 -1636.874 Loop time of 500.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.173 ns/day, 139.074 hours/ns, 1.997 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.38 | 499.38 | 499.38 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30039 | 0.30039 | 0.30039 | 0.0 | 0.06 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.8926 | 0.8926 | 0.8926 | 0.0 | 0.18 Other | | 0.09697 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971504 ave 971504 max 971504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94301e+06 ave 1.94301e+06 max 1.94301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943008 Ave neighs/atom = 242.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.761061397535, Press = -54.1616382895599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.45 | 51.45 | 51.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.3974 250.3974 45254.697 45254.697 -1636.874 -1636.874 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17023 256.17023 45207.706 45207.706 3331.909 3331.909 Loop time of 509.033 on 1 procs for 1000 steps with 8000 atoms Performance: 0.170 ns/day, 141.398 hours/ns, 1.965 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.75 | 507.75 | 507.75 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18063 | 0.18063 | 0.18063 | 0.0 | 0.04 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.9873 | 0.9873 | 0.9873 | 0.0 | 0.19 Other | | 0.1171 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971325 ave 971325 max 971325 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94265e+06 ave 1.94265e+06 max 1.94265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942650 Ave neighs/atom = 242.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.854751010352, Press = -1.00278302065226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17023 256.17023 45207.706 45207.706 3331.909 3331.909 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69471 249.69471 45236.381 45236.381 90.68387 90.68387 Loop time of 498.093 on 1 procs for 1000 steps with 8000 atoms Performance: 0.173 ns/day, 138.359 hours/ns, 2.008 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.76 | 496.76 | 496.76 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22055 | 0.22055 | 0.22055 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.96841 | 0.96841 | 0.96841 | 0.0 | 0.19 Other | | 0.1474 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973397 ave 973397 max 973397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94679e+06 ave 1.94679e+06 max 1.94679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946794 Ave neighs/atom = 243.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.010671410674, Press = 53.6429518992302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69471 249.69471 45236.381 45236.381 90.68387 90.68387 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43741 256.43741 45256.049 45256.049 -1592.2822 -1592.2822 Loop time of 501.814 on 1 procs for 1000 steps with 8000 atoms Performance: 0.172 ns/day, 139.393 hours/ns, 1.993 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.44 | 500.44 | 500.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29094 | 0.29094 | 0.29094 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.99116 | 0.99116 | 0.99116 | 0.0 | 0.20 Other | | 0.08687 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972008 ave 972008 max 972008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94402e+06 ave 1.94402e+06 max 1.94402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944016 Ave neighs/atom = 243.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.117494182529, Press = 1.30384905067623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43741 256.43741 45256.049 45256.049 -1592.2822 -1592.2822 9000 -58433.67 -58433.67 -58693.077 -58693.077 250.88891 250.88891 45228.884 45228.884 1102.0415 1102.0415 Loop time of 500.366 on 1 procs for 1000 steps with 8000 atoms Performance: 0.173 ns/day, 138.991 hours/ns, 1.999 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.87 | 498.87 | 498.87 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24143 | 0.24143 | 0.24143 | 0.0 | 0.05 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.0582 | 1.0582 | 1.0582 | 0.0 | 0.21 Other | | 0.1971 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971075 ave 971075 max 971075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94215e+06 ave 1.94215e+06 max 1.94215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942150 Ave neighs/atom = 242.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040544747747, Press = 4.96519995137367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58433.67 -58433.67 -58693.077 -58693.077 250.88891 250.88891 45228.884 45228.884 1102.0415 1102.0415 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.25205 253.25205 45239.163 45239.163 -187.06746 -187.06746 Loop time of 485.387 on 1 procs for 1000 steps with 8000 atoms Performance: 0.178 ns/day, 134.830 hours/ns, 2.060 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.22 | 484.22 | 484.22 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.02 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.92828 | 0.92828 | 0.92828 | 0.0 | 0.19 Other | | 0.1368 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972229 ave 972229 max 972229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94446e+06 ave 1.94446e+06 max 1.94446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944458 Ave neighs/atom = 243.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125933408205, Press = 9.62393058484387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.25205 253.25205 45239.163 45239.163 -187.06746 -187.06746 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19557 255.19557 45253.907 45253.907 -1158.4708 -1158.4708 Loop time of 464.311 on 1 procs for 1000 steps with 8000 atoms Performance: 0.186 ns/day, 128.975 hours/ns, 2.154 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.18 | 463.18 | 463.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2305 | 0.2305 | 0.2305 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.78766 | 0.78766 | 0.78766 | 0.0 | 0.17 Other | | 0.117 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971768 ave 971768 max 971768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94354e+06 ave 1.94354e+06 max 1.94354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943536 Ave neighs/atom = 242.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.108413443637, Press = 0.497353803627965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19557 255.19557 45253.907 45253.907 -1158.4708 -1158.4708 12000 -58434.498 -58434.498 -58695.487 -58695.487 252.41824 252.41824 45212.882 45212.882 2451.361 2451.361 Loop time of 525.181 on 1 procs for 1000 steps with 8000 atoms Performance: 0.165 ns/day, 145.883 hours/ns, 1.904 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524 | 524 | 524 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18242 | 0.18242 | 0.18242 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.91842 | 0.91842 | 0.91842 | 0.0 | 0.17 Other | | 0.07697 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971438 ave 971438 max 971438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94288e+06 ave 1.94288e+06 max 1.94288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942876 Ave neighs/atom = 242.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.22523867329, Press = 2.34280215800462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58434.498 -58434.498 -58695.487 -58695.487 252.41824 252.41824 45212.882 45212.882 2451.361 2451.361 13000 -58434.281 -58434.281 -58695.645 -58695.645 252.78124 252.78124 45244.049 45244.049 -604.98697 -604.98697 Loop time of 535.588 on 1 procs for 1000 steps with 8000 atoms Performance: 0.161 ns/day, 148.774 hours/ns, 1.867 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.31 | 534.31 | 534.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24531 | 0.24531 | 0.24531 | 0.0 | 0.05 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.93469 | 0.93469 | 0.93469 | 0.0 | 0.17 Other | | 0.09726 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972900 ave 972900 max 972900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9458e+06 ave 1.9458e+06 max 1.9458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945800 Ave neighs/atom = 243.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.299141761645, Press = 11.3913490824818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.281 -58434.281 -58695.645 -58695.645 252.78124 252.78124 45244.049 45244.049 -604.98697 -604.98697 14000 -58431.343 -58431.343 -58694.178 -58694.178 254.20463 254.20463 45265.649 45265.649 -2513.2103 -2513.2103 Loop time of 525.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.164 ns/day, 146.070 hours/ns, 1.902 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.47 | 524.47 | 524.47 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20262 | 0.20262 | 0.20262 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.1006 | 1.1006 | 1.1006 | 0.0 | 0.21 Other | | 0.07727 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971443 ave 971443 max 971443 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94289e+06 ave 1.94289e+06 max 1.94289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942886 Ave neighs/atom = 242.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.273809283203, Press = -2.03701921892836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58431.343 -58431.343 -58694.178 -58694.178 254.20463 254.20463 45265.649 45265.649 -2513.2103 -2513.2103 15000 -58435.027 -58435.027 -58696.849 -58696.849 253.22394 253.22394 45212.584 45212.584 2432.5665 2432.5665 Loop time of 514.033 on 1 procs for 1000 steps with 8000 atoms Performance: 0.168 ns/day, 142.787 hours/ns, 1.945 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.56 | 512.56 | 512.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24284 | 0.24284 | 0.24284 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.1287 | 1.1287 | 1.1287 | 0.0 | 0.22 Other | | 0.09732 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 970876 ave 970876 max 970876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94175e+06 ave 1.94175e+06 max 1.94175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941752 Ave neighs/atom = 242.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.258192551945, Press = 0.678784984638725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58435.027 -58435.027 -58696.849 -58696.849 253.22394 253.22394 45212.584 45212.584 2432.5665 2432.5665 16000 -58432.338 -58432.338 -58691.829 -58691.829 250.97037 250.97037 45241.418 45241.418 -115.60191 -115.60191 Loop time of 513.148 on 1 procs for 1000 steps with 8000 atoms Performance: 0.168 ns/day, 142.541 hours/ns, 1.949 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.69 | 511.69 | 511.69 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26363 | 0.26363 | 0.26363 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.0711 | 1.0711 | 1.0711 | 0.0 | 0.21 Other | | 0.1277 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972786 ave 972786 max 972786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94557e+06 ave 1.94557e+06 max 1.94557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945572 Ave neighs/atom = 243.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.355130861117, Press = 7.1666570230615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58432.338 -58432.338 -58691.829 -58691.829 250.97037 250.97037 45241.418 45241.418 -115.60191 -115.60191 17000 -58429.053 -58429.053 -58697.425 -58697.425 259.55976 259.55976 45260.621 45260.621 -2155.0055 -2155.0055 Loop time of 486.258 on 1 procs for 1000 steps with 8000 atoms Performance: 0.178 ns/day, 135.072 hours/ns, 2.057 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.06 | 485.06 | 485.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1423 | 0.1423 | 0.1423 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.97948 | 0.97948 | 0.97948 | 0.0 | 0.20 Other | | 0.07756 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972004 ave 972004 max 972004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94401e+06 ave 1.94401e+06 max 1.94401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944008 Ave neighs/atom = 243.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358041228012, Press = -0.759981705766149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58429.053 -58429.053 -58697.425 -58697.425 259.55976 259.55976 45260.621 45260.621 -2155.0055 -2155.0055 18000 -58431.902 -58431.902 -58695.625 -58695.625 255.06313 255.06313 45210.81 45210.81 2725.1818 2725.1818 Loop time of 479.088 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.080 hours/ns, 2.087 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.76 | 477.76 | 477.76 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24704 | 0.24704 | 0.24704 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.94013 | 0.94013 | 0.94013 | 0.0 | 0.20 Other | | 0.1375 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 970842 ave 970842 max 970842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94168e+06 ave 1.94168e+06 max 1.94168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941684 Ave neighs/atom = 242.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.450031696825, Press = 0.738468173147186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58431.902 -58431.902 -58695.625 -58695.625 255.06313 255.06313 45210.81 45210.81 2725.1818 2725.1818 19000 -58430.705 -58430.705 -58693.86 -58693.86 254.51369 254.51369 45246.657 45246.657 -675.30584 -675.30584 Loop time of 475.975 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 132.215 hours/ns, 2.101 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.83 | 474.83 | 474.83 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22225 | 0.22225 | 0.22225 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.85 | 0.85 | 0.85 | 0.0 | 0.18 Other | | 0.07717 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973042 ave 973042 max 973042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94608e+06 ave 1.94608e+06 max 1.94608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946084 Ave neighs/atom = 243.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.462318576112, Press = 8.51338164576362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58430.705 -58430.705 -58693.86 -58693.86 254.51369 254.51369 45246.657 45246.657 -675.30584 -675.30584 20000 -58435.997 -58435.997 -58695.582 -58695.582 251.06048 251.06048 45260.21 45260.21 -2167.4379 -2167.4379 Loop time of 477.794 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.721 hours/ns, 2.093 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.79 | 476.79 | 476.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19224 | 0.19224 | 0.19224 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.75104 | 0.75104 | 0.75104 | 0.0 | 0.16 Other | | 0.05736 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971491 ave 971491 max 971491 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94298e+06 ave 1.94298e+06 max 1.94298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942982 Ave neighs/atom = 242.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.468961497569, Press = -1.05833725031812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58435.997 -58435.997 -58695.582 -58695.582 251.06048 251.06048 45260.21 45260.21 -2167.4379 -2167.4379 21000 -58430.303 -58430.303 -58692.227 -58692.227 253.323 253.323 45224.376 45224.376 1631.462 1631.462 Loop time of 482.574 on 1 procs for 1000 steps with 8000 atoms Performance: 0.179 ns/day, 134.048 hours/ns, 2.072 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.21 | 481.21 | 481.21 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88871 | 0.88871 | 0.88871 | 0.0 | 0.18 Other | | 0.2172 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971127 ave 971127 max 971127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94225e+06 ave 1.94225e+06 max 1.94225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942254 Ave neighs/atom = 242.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4745350305, Press = 1.42588354619537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58430.303 -58430.303 -58692.227 -58692.227 253.323 253.323 45224.376 45224.376 1631.462 1631.462 22000 -58425.359 -58425.359 -58691.71 -58691.71 257.60429 257.60429 45247.266 45247.266 -489.61026 -489.61026 Loop time of 447.453 on 1 procs for 1000 steps with 8000 atoms Performance: 0.193 ns/day, 124.293 hours/ns, 2.235 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.44 | 446.44 | 446.44 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.77721 | 0.77721 | 0.77721 | 0.0 | 0.17 Other | | 0.1143 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972919 ave 972919 max 972919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94584e+06 ave 1.94584e+06 max 1.94584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945838 Ave neighs/atom = 243.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.455951479732, Press = 2.91338290970077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58425.359 -58425.359 -58691.71 -58691.71 257.60429 257.60429 45247.266 45247.266 -489.61026 -489.61026 23000 -58433.727 -58433.727 -58695.442 -58695.442 253.12027 253.12027 45248.203 45248.203 -981.72866 -981.72866 Loop time of 418.343 on 1 procs for 1000 steps with 8000 atoms Performance: 0.207 ns/day, 116.206 hours/ns, 2.390 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.16 | 417.16 | 417.16 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24238 | 0.24238 | 0.24238 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.86344 | 0.86344 | 0.86344 | 0.0 | 0.21 Other | | 0.07695 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971541 ave 971541 max 971541 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94308e+06 ave 1.94308e+06 max 1.94308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943082 Ave neighs/atom = 242.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.488534995241, Press = 0.0878749359794483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58433.727 -58433.727 -58695.442 -58695.442 253.12027 253.12027 45248.203 45248.203 -981.72866 -981.72866 24000 -58431.679 -58431.679 -58693.232 -58693.232 252.96482 252.96482 45199.544 45199.544 3960.2232 3960.2232 Loop time of 395.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.801 hours/ns, 2.530 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.35 | 394.35 | 394.35 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 0.03 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.75224 | 0.75224 | 0.75224 | 0.0 | 0.19 Other | | 0.07712 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971470 ave 971470 max 971470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94294e+06 ave 1.94294e+06 max 1.94294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942940 Ave neighs/atom = 242.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.477742441543, Press = 0.908027414701208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58431.679 -58431.679 -58693.232 -58693.232 252.96482 252.96482 45199.544 45199.544 3960.2232 3960.2232 25000 -58439.95 -58439.95 -58697.681 -58697.681 249.26797 249.26797 45246.724 45246.724 -977.29381 -977.29381 Loop time of 440.438 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.344 hours/ns, 2.270 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.45 | 439.45 | 439.45 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.72273 | 0.72273 | 0.72273 | 0.0 | 0.16 Other | | 0.0997 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973802 ave 973802 max 973802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9476e+06 ave 1.9476e+06 max 1.9476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947604 Ave neighs/atom = 243.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.419160502597, Press = 5.11394795482596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58439.95 -58439.95 -58697.681 -58697.681 249.26797 249.26797 45246.724 45246.724 -977.29381 -977.29381 26000 -58434.266 -58434.266 -58697.683 -58697.683 254.76715 254.76715 45253.982 45253.982 -1679.8105 -1679.8105 Loop time of 462.746 on 1 procs for 1000 steps with 8000 atoms Performance: 0.187 ns/day, 128.541 hours/ns, 2.161 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.51 | 461.51 | 461.51 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26131 | 0.26131 | 0.26131 | 0.0 | 0.06 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.81658 | 0.81658 | 0.81658 | 0.0 | 0.18 Other | | 0.1609 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971375 ave 971375 max 971375 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94275e+06 ave 1.94275e+06 max 1.94275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942750 Ave neighs/atom = 242.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.409933574944, Press = -0.55238766830008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.266 -58434.266 -58697.683 -58697.683 254.76715 254.76715 45253.982 45253.982 -1679.8105 -1679.8105 27000 -58432.413 -58432.413 -58695.789 -58695.789 254.72711 254.72711 45222.195 45222.195 1576.3332 1576.3332 Loop time of 443.637 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.232 hours/ns, 2.254 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.39 | 442.39 | 442.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27693 | 0.27693 | 0.27693 | 0.0 | 0.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.88364 | 0.88364 | 0.88364 | 0.0 | 0.20 Other | | 0.08129 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 970978 ave 970978 max 970978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94196e+06 ave 1.94196e+06 max 1.94196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941956 Ave neighs/atom = 242.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.410092878953, Press = 1.05950127297363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58432.413 -58432.413 -58695.789 -58695.789 254.72711 254.72711 45222.195 45222.195 1576.3332 1576.3332 28000 -58432.609 -58432.609 -58692.481 -58692.481 251.33858 251.33858 45242.652 45242.652 -212.33793 -212.33793 Loop time of 409.967 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.880 hours/ns, 2.439 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.02 | 409.02 | 409.02 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21044 | 0.21044 | 0.21044 | 0.0 | 0.05 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63546 | 0.63546 | 0.63546 | 0.0 | 0.16 Other | | 0.1006 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972487 ave 972487 max 972487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94497e+06 ave 1.94497e+06 max 1.94497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944974 Ave neighs/atom = 243.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.44674638676, Press = 2.58387016152454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58432.609 -58432.609 -58692.481 -58692.481 251.33858 251.33858 45242.652 45242.652 -212.33793 -212.33793 29000 -58434.723 -58434.723 -58693.598 -58693.598 250.37469 250.37469 45253.612 45253.612 -1373.9977 -1373.9977 Loop time of 412.571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.209 ns/day, 114.603 hours/ns, 2.424 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.44 | 411.44 | 411.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21311 | 0.21311 | 0.21311 | 0.0 | 0.05 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.75916 | 0.75916 | 0.75916 | 0.0 | 0.18 Other | | 0.1615 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971657 ave 971657 max 971657 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94331e+06 ave 1.94331e+06 max 1.94331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943314 Ave neighs/atom = 242.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.462848470172, Press = -0.289453506149261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58434.723 -58434.723 -58693.598 -58693.598 250.37469 250.37469 45253.612 45253.612 -1373.9977 -1373.9977 30000 -58429.147 -58429.147 -58693.161 -58693.161 255.34438 255.34438 45198.01 45198.01 4189.7659 4189.7659 Loop time of 373.836 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.843 hours/ns, 2.675 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.1 | 373.1 | 373.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11369 | 0.11369 | 0.11369 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56282 | 0.56282 | 0.56282 | 0.0 | 0.15 Other | | 0.06076 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971257 ave 971257 max 971257 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94251e+06 ave 1.94251e+06 max 1.94251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942514 Ave neighs/atom = 242.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.481946733166, Press = 0.646587985212003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58429.147 -58429.147 -58693.161 -58693.161 255.34438 255.34438 45198.01 45198.01 4189.7659 4189.7659 31000 -58434.344 -58434.344 -58695.077 -58695.077 252.17171 252.17171 45250.385 45250.385 -1080.9496 -1080.9496 Loop time of 326.804 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 90.779 hours/ns, 3.060 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.02 | 326.02 | 326.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11503 | 0.11503 | 0.11503 | 0.0 | 0.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.59178 | 0.59178 | 0.59178 | 0.0 | 0.18 Other | | 0.08173 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973639 ave 973639 max 973639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94728e+06 ave 1.94728e+06 max 1.94728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947278 Ave neighs/atom = 243.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.475859210681, Press = 4.09471225229447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58434.344 -58434.344 -58695.077 -58695.077 252.17171 252.17171 45250.385 45250.385 -1080.9496 -1080.9496 32000 -58432.912 -58432.912 -58694.763 -58694.763 253.25276 253.25276 45252.878 45252.878 -1253.9629 -1253.9629 Loop time of 321.355 on 1 procs for 1000 steps with 8000 atoms Performance: 0.269 ns/day, 89.265 hours/ns, 3.112 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.57 | 320.57 | 320.57 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15461 | 0.15461 | 0.15461 | 0.0 | 0.05 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.56749 | 0.56749 | 0.56749 | 0.0 | 0.18 Other | | 0.06231 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971287 ave 971287 max 971287 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94257e+06 ave 1.94257e+06 max 1.94257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942574 Ave neighs/atom = 242.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.461331599052, Press = -0.0405078952712132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58432.912 -58432.912 -58694.763 -58694.763 253.25276 253.25276 45252.878 45252.878 -1253.9629 -1253.9629 33000 -58431.293 -58431.293 -58692.493 -58692.493 252.62285 252.62285 45228.799 45228.799 1156.6177 1156.6177 Loop time of 304.168 on 1 procs for 1000 steps with 8000 atoms Performance: 0.284 ns/day, 84.491 hours/ns, 3.288 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.5 | 303.5 | 303.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09499 | 0.09499 | 0.09499 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51585 | 0.51585 | 0.51585 | 0.0 | 0.17 Other | | 0.0618 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971427 ave 971427 max 971427 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94285e+06 ave 1.94285e+06 max 1.94285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942854 Ave neighs/atom = 242.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.407929522826, Press = 0.824123781324192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58431.293 -58431.293 -58692.493 -58692.493 252.62285 252.62285 45228.799 45228.799 1156.6177 1156.6177 34000 -58434.916 -58434.916 -58697.672 -58697.672 254.12779 254.12779 45241.096 45241.096 -267.38543 -267.38543 Loop time of 296.945 on 1 procs for 1000 steps with 8000 atoms Performance: 0.291 ns/day, 82.485 hours/ns, 3.368 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.15 | 296.15 | 296.15 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.53946 | 0.53946 | 0.53946 | 0.0 | 0.18 Other | | 0.08183 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972390 ave 972390 max 972390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94478e+06 ave 1.94478e+06 max 1.94478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944780 Ave neighs/atom = 243.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.400573090858, Press = 2.013959953602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58434.916 -58434.916 -58697.672 -58697.672 254.12779 254.12779 45241.096 45241.096 -267.38543 -267.38543 35000 -58427.44 -58427.44 -58696.01 -58696.01 259.7512 259.7512 45257.32 45257.32 -1639.8942 -1639.8942 Loop time of 295.472 on 1 procs for 1000 steps with 8000 atoms Performance: 0.292 ns/day, 82.076 hours/ns, 3.384 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.68 | 294.68 | 294.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56017 | 0.56017 | 0.56017 | 0.0 | 0.19 Other | | 0.08279 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971356 ave 971356 max 971356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94271e+06 ave 1.94271e+06 max 1.94271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942712 Ave neighs/atom = 242.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391564175722, Press = -0.0664563228085558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58427.44 -58427.44 -58696.01 -58696.01 259.7512 259.7512 45257.32 45257.32 -1639.8942 -1639.8942 36000 -58430.9 -58430.9 -58695.954 -58695.954 256.35057 256.35057 45216.035 45216.035 2222.5486 2222.5486 Loop time of 302.546 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.041 hours/ns, 3.305 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.75 | 301.75 | 301.75 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17564 | 0.17564 | 0.17564 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58269 | 0.58269 | 0.58269 | 0.0 | 0.19 Other | | 0.04256 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971229 ave 971229 max 971229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94246e+06 ave 1.94246e+06 max 1.94246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942458 Ave neighs/atom = 242.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.376168708638, Press = 0.573820384180656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58430.9 -58430.9 -58695.954 -58695.954 256.35057 256.35057 45216.035 45216.035 2222.5486 2222.5486 37000 -58437.908 -58437.908 -58699.724 -58699.724 253.21817 253.21817 45243.406 45243.406 -790.26229 -790.26229 Loop time of 329.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.262 ns/day, 91.450 hours/ns, 3.037 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.42 | 328.42 | 328.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.05 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.58393 | 0.58393 | 0.58393 | 0.0 | 0.18 Other | | 0.06091 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972613 ave 972613 max 972613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94523e+06 ave 1.94523e+06 max 1.94523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945226 Ave neighs/atom = 243.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.346677104684, Press = 2.61803018991113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58437.908 -58437.908 -58699.724 -58699.724 253.21817 253.21817 45243.406 45243.406 -790.26229 -790.26229 38000 -58431.518 -58431.518 -58693.985 -58693.985 253.84838 253.84838 45259.733 45259.733 -1930.2393 -1930.2393 Loop time of 316.366 on 1 procs for 1000 steps with 8000 atoms Performance: 0.273 ns/day, 87.879 hours/ns, 3.161 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.55 | 315.55 | 315.55 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19377 | 0.19377 | 0.19377 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.56486 | 0.56486 | 0.56486 | 0.0 | 0.18 Other | | 0.06164 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971256 ave 971256 max 971256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94251e+06 ave 1.94251e+06 max 1.94251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942512 Ave neighs/atom = 242.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.306908606113, Press = -0.61008806011054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58431.518 -58431.518 -58693.985 -58693.985 253.84838 253.84838 45259.733 45259.733 -1930.2393 -1930.2393 39000 -58436.492 -58436.492 -58699.651 -58699.651 254.51753 254.51753 45214.514 45214.514 2104.7473 2104.7473 Loop time of 305.459 on 1 procs for 1000 steps with 8000 atoms Performance: 0.283 ns/day, 84.850 hours/ns, 3.274 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.76 | 304.76 | 304.76 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52458 | 0.52458 | 0.52458 | 0.0 | 0.17 Other | | 0.04153 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971101 ave 971101 max 971101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9422e+06 ave 1.9422e+06 max 1.9422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942202 Ave neighs/atom = 242.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.283555690976, Press = 0.643972290388434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58436.492 -58436.492 -58699.651 -58699.651 254.51753 254.51753 45214.514 45214.514 2104.7473 2104.7473 40000 -58434.493 -58434.493 -58694.034 -58694.034 251.01769 251.01769 45241.638 45241.638 -239.42055 -239.42055 Loop time of 382.973 on 1 procs for 1000 steps with 8000 atoms Performance: 0.226 ns/day, 106.381 hours/ns, 2.611 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.06 | 382.06 | 382.06 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.66954 | 0.66954 | 0.66954 | 0.0 | 0.17 Other | | 0.07925 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972317 ave 972317 max 972317 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94463e+06 ave 1.94463e+06 max 1.94463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944634 Ave neighs/atom = 243.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.298902926657, Press = 1.60420060488462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58434.493 -58434.493 -58694.034 -58694.034 251.01769 251.01769 45241.638 45241.638 -239.42055 -239.42055 41000 -58425.72 -58425.72 -58692.609 -58692.609 258.12559 258.12559 45247.524 45247.524 -485.50423 -485.50423 Loop time of 371.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.150 hours/ns, 2.693 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.52 | 370.52 | 370.52 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19207 | 0.19207 | 0.19207 | 0.0 | 0.05 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.55231 | 0.55231 | 0.55231 | 0.0 | 0.15 Other | | 0.08017 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971617 ave 971617 max 971617 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94323e+06 ave 1.94323e+06 max 1.94323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943234 Ave neighs/atom = 242.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.319591084221, Press = 0.206287123337315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58425.72 -58425.72 -58692.609 -58692.609 258.12559 258.12559 45247.524 45247.524 -485.50423 -485.50423 42000 -58432.533 -58432.533 -58691.897 -58691.897 250.84775 250.84775 45230.565 45230.565 954.52452 954.52452 Loop time of 334.178 on 1 procs for 1000 steps with 8000 atoms Performance: 0.259 ns/day, 92.827 hours/ns, 2.992 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.22 | 333.22 | 333.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17105 | 0.17105 | 0.17105 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70382 | 0.70382 | 0.70382 | 0.0 | 0.21 Other | | 0.08037 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971608 ave 971608 max 971608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94322e+06 ave 1.94322e+06 max 1.94322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943216 Ave neighs/atom = 242.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.330493804028, Press = 0.776152540709142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58432.533 -58432.533 -58691.897 -58691.897 250.84775 250.84775 45230.565 45230.565 954.52452 954.52452 43000 -58438.05 -58438.05 -58696.679 -58696.679 250.13586 250.13586 45240.786 45240.786 -391.4897 -391.4897 Loop time of 311.959 on 1 procs for 1000 steps with 8000 atoms Performance: 0.277 ns/day, 86.655 hours/ns, 3.206 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.07 | 311.07 | 311.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22324 | 0.22324 | 0.22324 | 0.0 | 0.07 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.6021 | 0.6021 | 0.6021 | 0.0 | 0.19 Other | | 0.0609 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972393 ave 972393 max 972393 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94479e+06 ave 1.94479e+06 max 1.94479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944786 Ave neighs/atom = 243.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.338549819597, Press = 1.12736770669841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58438.05 -58438.05 -58696.679 -58696.679 250.13586 250.13586 45240.786 45240.786 -391.4897 -391.4897 44000 -58432.052 -58432.052 -58697.157 -58697.157 256.39973 256.39973 45250.622 45250.622 -1198.6423 -1198.6423 Loop time of 310.495 on 1 procs for 1000 steps with 8000 atoms Performance: 0.278 ns/day, 86.249 hours/ns, 3.221 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.57 | 309.57 | 309.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.72076 | 0.72076 | 0.72076 | 0.0 | 0.23 Other | | 0.0805 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971681 ave 971681 max 971681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94336e+06 ave 1.94336e+06 max 1.94336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943362 Ave neighs/atom = 242.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.322491729128, Press = -0.306798218132936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58432.052 -58432.052 -58697.157 -58697.157 256.39973 256.39973 45250.622 45250.622 -1198.6423 -1198.6423 45000 -58434.261 -58434.261 -58694.988 -58694.988 252.16543 252.16543 45200.131 45200.131 3754.8983 3754.8983 Loop time of 318.188 on 1 procs for 1000 steps with 8000 atoms Performance: 0.272 ns/day, 88.386 hours/ns, 3.143 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.49 | 317.49 | 317.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52905 | 0.52905 | 0.52905 | 0.0 | 0.17 Other | | 0.04048 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971188 ave 971188 max 971188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94238e+06 ave 1.94238e+06 max 1.94238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942376 Ave neighs/atom = 242.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.286522535262, Press = 0.679018222613523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58434.261 -58434.261 -58694.988 -58694.988 252.16543 252.16543 45200.131 45200.131 3754.8983 3754.8983 46000 -58436.034 -58436.034 -58697.498 -58697.498 252.87791 252.87791 45253.157 45253.157 -1510.2205 -1510.2205 Loop time of 324.059 on 1 procs for 1000 steps with 8000 atoms Performance: 0.267 ns/day, 90.016 hours/ns, 3.086 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.39 | 323.39 | 323.39 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45927 | 0.45927 | 0.45927 | 0.0 | 0.14 Other | | 0.06059 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973236 ave 973236 max 973236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94647e+06 ave 1.94647e+06 max 1.94647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946472 Ave neighs/atom = 243.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272420700973, Press = 2.22956572397759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58436.034 -58436.034 -58697.498 -58697.498 252.87791 252.87791 45253.157 45253.157 -1510.2205 -1510.2205 47000 -58431.835 -58431.835 -58692.941 -58692.941 252.5315 252.5315 45251.064 45251.064 -993.04246 -993.04246 Loop time of 385.456 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.071 hours/ns, 2.594 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.39 | 384.39 | 384.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.279 | 0.279 | 0.279 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.68697 | 0.68697 | 0.68697 | 0.0 | 0.18 Other | | 0.09992 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971008 ave 971008 max 971008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94202e+06 ave 1.94202e+06 max 1.94202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942016 Ave neighs/atom = 242.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.273309892918, Press = -0.395358401667566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58431.835 -58431.835 -58692.941 -58692.941 252.5315 252.5315 45251.064 45251.064 -993.04246 -993.04246 48000 -58432.053 -58432.053 -58691.756 -58691.756 251.17603 251.17603 45228.663 45228.663 1152.4784 1152.4784 Loop time of 389.765 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.268 hours/ns, 2.566 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.8 | 388.8 | 388.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.72308 | 0.72308 | 0.72308 | 0.0 | 0.19 Other | | 0.08885 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971368 ave 971368 max 971368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94274e+06 ave 1.94274e+06 max 1.94274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942736 Ave neighs/atom = 242.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.28396533554, Press = 0.745054298791549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58432.053 -58432.053 -58691.756 -58691.756 251.17603 251.17603 45228.663 45228.663 1152.4784 1152.4784 49000 -58433.058 -58433.058 -58693.004 -58693.004 251.40961 251.40961 45245.098 45245.098 -483.70246 -483.70246 Loop time of 360.018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.240 ns/day, 100.005 hours/ns, 2.778 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.11 | 359.11 | 359.11 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14329 | 0.14329 | 0.14329 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.7068 | 0.7068 | 0.7068 | 0.0 | 0.20 Other | | 0.05988 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972412 ave 972412 max 972412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94482e+06 ave 1.94482e+06 max 1.94482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944824 Ave neighs/atom = 243.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.311196795683, Press = 0.992742426538697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58433.058 -58433.058 -58693.004 -58693.004 251.40961 251.40961 45245.098 45245.098 -483.70246 -483.70246 50000 -58428.812 -58428.812 -58691.841 -58691.841 254.39142 254.39142 45247.518 45247.518 -565.80455 -565.80455 Loop time of 343.834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.251 ns/day, 95.509 hours/ns, 2.908 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.95 | 342.95 | 342.95 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23004 | 0.23004 | 0.23004 | 0.0 | 0.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.57251 | 0.57251 | 0.57251 | 0.0 | 0.17 Other | | 0.07981 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971668 ave 971668 max 971668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94334e+06 ave 1.94334e+06 max 1.94334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943336 Ave neighs/atom = 242.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 45239.6578970123 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0