# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619999974966049*${_u_distance} variable latticeconst_converted equal 3.619999974966049*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61999997496605 Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9270158353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9270158353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9270158353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47437.927 47437.927 3877.4978 3877.4978 1000 -13848.287 -13848.287 -14017.807 -14017.807 327.94896 327.94896 47756.743 47756.743 2513.5308 2513.5308 Loop time of 45.2593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.572 hours/ns, 22.095 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.026 | 45.026 | 45.026 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039997 | 0.039997 | 0.039997 | 0.0 | 0.09 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.36 Other | | 0.03004 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13848.287 -13848.287 -14017.807 -14017.807 327.94896 327.94896 47756.743 47756.743 2513.5308 2513.5308 2000 -13836.665 -13836.665 -14011.165 -14011.165 337.58302 337.58302 47826.434 47826.434 461.6382 461.6382 Loop time of 44.4343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.505 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.217 | 44.217 | 44.217 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.09 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.36 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311540.0 ave 311540 max 311540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311540 Ave neighs/atom = 77.885000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13836.665 -13836.665 -14011.165 -14011.165 337.58302 337.58302 47826.434 47826.434 461.6382 461.6382 3000 -13839.293 -13839.293 -14009.93 -14009.93 330.1091 330.1091 47838.279 47838.279 60.74245 60.74245 Loop time of 44.6674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.408 hours/ns, 22.388 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.448 | 44.448 | 44.448 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039906 | 0.039906 | 0.039906 | 0.0 | 0.09 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.36 Other | | 0.01936 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311430.0 ave 311430 max 311430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311430 Ave neighs/atom = 77.857500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13839.293 -13839.293 -14009.93 -14009.93 330.1091 330.1091 47838.279 47838.279 60.74245 60.74245 4000 -13845.455 -13845.455 -14016.613 -14016.613 331.11636 331.11636 47878.918 47878.918 -1321.3514 -1321.3514 Loop time of 45.1081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.530 hours/ns, 22.169 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.888 | 44.888 | 44.888 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03918 | 0.03918 | 0.03918 | 0.0 | 0.09 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.36 Other | | 0.01965 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311386.0 ave 311386 max 311386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311386 Ave neighs/atom = 77.846500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13845.455 -13845.455 -14016.613 -14016.613 331.11636 331.11636 47878.918 47878.918 -1321.3514 -1321.3514 5000 -13842.284 -13842.284 -14014.476 -14014.476 333.11838 333.11838 47858.99 47858.99 -870.4789 -870.4789 Loop time of 47.7862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.927 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.558 | 47.558 | 47.558 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040017 | 0.040017 | 0.040017 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.35 Other | | 0.02086 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311420.0 ave 311420 max 311420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311420 Ave neighs/atom = 77.855000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.59828514393, Press = -196.402444582805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13842.284 -13842.284 -14014.476 -14014.476 333.11838 333.11838 47858.99 47858.99 -870.4789 -870.4789 6000 -13837.951 -13837.951 -14012.831 -14012.831 338.31767 338.31767 47848.228 47848.228 -219.11875 -219.11875 Loop time of 48.3196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.422 hours/ns, 20.696 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.071 | 48.071 | 48.071 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04074 | 0.04074 | 0.04074 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17063 | 0.17063 | 0.17063 | 0.0 | 0.35 Other | | 0.03677 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311348.0 ave 311348 max 311348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311348 Ave neighs/atom = 77.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.832533094184, Press = -40.7247058355417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13837.951 -13837.951 -14012.831 -14012.831 338.31767 338.31767 47848.228 47848.228 -219.11875 -219.11875 7000 -13838.056 -13838.056 -14013.025 -14013.025 338.48941 338.48941 47819.344 47819.344 702.65266 702.65266 Loop time of 48.7334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.504 | 48.504 | 48.504 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.35 Other | | 0.01964 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311376.0 ave 311376 max 311376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311376 Ave neighs/atom = 77.844000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.961551603368, Press = -21.6043166988314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13838.056 -13838.056 -14013.025 -14013.025 338.48941 338.48941 47819.344 47819.344 702.65266 702.65266 8000 -13843.174 -13843.174 -14015.164 -14015.164 332.72459 332.72459 47782.577 47782.577 1565.553 1565.553 Loop time of 48.1552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.376 hours/ns, 20.766 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.906 | 47.906 | 47.906 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040198 | 0.040198 | 0.040198 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18954 | 0.18954 | 0.18954 | 0.0 | 0.39 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311516.0 ave 311516 max 311516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311516 Ave neighs/atom = 77.879000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.62776005722, Press = -4.20372237176863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13843.174 -13843.174 -14015.164 -14015.164 332.72459 332.72459 47782.577 47782.577 1565.553 1565.553 9000 -13837.61 -13837.61 -14013.008 -14013.008 339.31925 339.31925 47756.017 47756.017 2275.2732 2275.2732 Loop time of 48.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.529 hours/ns, 20.532 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.47 | 48.47 | 48.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045774 | 0.045774 | 0.045774 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17007 | 0.17007 | 0.17007 | 0.0 | 0.35 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311570.0 ave 311570 max 311570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311570 Ave neighs/atom = 77.892500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.003111973172, Press = 7.1878564627215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13837.61 -13837.61 -14013.008 -14013.008 339.31925 339.31925 47756.017 47756.017 2275.2732 2275.2732 10000 -13839.027 -13839.027 -14012.647 -14012.647 335.87849 335.87849 47831.068 47831.068 313.65271 313.65271 Loop time of 48.1166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.366 hours/ns, 20.783 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.878 | 47.878 | 47.878 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040321 | 0.040321 | 0.040321 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.17798 | 0.17798 | 0.17798 | 0.0 | 0.37 Other | | 0.01998 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311470.0 ave 311470 max 311470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311470 Ave neighs/atom = 77.867500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.036885197344, Press = 9.68515393071998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13839.027 -13839.027 -14012.647 -14012.647 335.87849 335.87849 47831.068 47831.068 313.65271 313.65271 11000 -13841.662 -13841.662 -14013.833 -14013.833 333.07702 333.07702 47867.25 47867.25 -886.49294 -886.49294 Loop time of 49.2634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.684 hours/ns, 20.299 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.035 | 49.035 | 49.035 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040366 | 0.040366 | 0.040366 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.34 Other | | 0.01978 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311438.0 ave 311438 max 311438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311438 Ave neighs/atom = 77.859500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.978041473488, Press = 0.730370628177464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13841.662 -13841.662 -14013.833 -14013.833 333.07702 333.07702 47867.25 47867.25 -886.49294 -886.49294 12000 -13844.961 -13844.961 -14014.848 -14014.848 328.65808 328.65808 47854.149 47854.149 -591.60289 -591.60289 Loop time of 48.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.591 hours/ns, 20.438 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.696 | 48.696 | 48.696 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 0.08 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 0.35 Other | | 0.02063 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311412.0 ave 311412 max 311412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311412 Ave neighs/atom = 77.853000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.794984013539, Press = -3.72992391940147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13844.961 -13844.961 -14014.848 -14014.848 328.65808 328.65808 47854.149 47854.149 -591.60289 -591.60289 13000 -13841.025 -13841.025 -14015.521 -14015.521 337.5741 337.5741 47843.241 47843.241 -505.05404 -505.05404 Loop time of 49.141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.650 hours/ns, 20.350 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.912 | 48.912 | 48.912 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040291 | 0.040291 | 0.040291 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.34 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311452.0 ave 311452 max 311452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311452 Ave neighs/atom = 77.863000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.046807908768, Press = -3.8881027156478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13841.025 -13841.025 -14015.521 -14015.521 337.5741 337.5741 47843.241 47843.241 -505.05404 -505.05404 14000 -13841.367 -13841.367 -14015.037 -14015.037 335.97562 335.97562 47806.039 47806.039 870.28998 870.28998 Loop time of 48.1811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.384 hours/ns, 20.755 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.94 | 47.94 | 47.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 0.11 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16952 | 0.16952 | 0.16952 | 0.0 | 0.35 Other | | 0.01995 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311372.0 ave 311372 max 311372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311372 Ave neighs/atom = 77.843000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.982443398025, Press = -0.973893053241236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13841.367 -13841.367 -14015.037 -14015.037 335.97562 335.97562 47806.039 47806.039 870.28998 870.28998 15000 -13841.322 -13841.322 -14012.055 -14012.055 330.29466 330.29466 47820.945 47820.945 301.67803 301.67803 Loop time of 47.693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.248 hours/ns, 20.967 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.463 | 47.463 | 47.463 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040889 | 0.040889 | 0.040889 | 0.0 | 0.09 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 0.35 Other | | 0.01967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311428.0 ave 311428 max 311428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311428 Ave neighs/atom = 77.857000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.881329850236, Press = 0.755488803055841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13841.322 -13841.322 -14012.055 -14012.055 330.29466 330.29466 47820.945 47820.945 301.67803 301.67803 16000 -13843.262 -13843.262 -14015.367 -14015.367 332.9486 332.9486 47835.562 47835.562 -18.955115 -18.955115 Loop time of 48.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.449 hours/ns, 20.654 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.176 | 48.176 | 48.176 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 0.08 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.17907 | 0.17907 | 0.17907 | 0.0 | 0.37 Other | | 0.02003 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311302.0 ave 311302 max 311302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311302 Ave neighs/atom = 77.825500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.965252726032, Press = 1.0968273667905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13843.262 -13843.262 -14015.367 -14015.367 332.9486 332.9486 47835.562 47835.562 -18.955115 -18.955115 17000 -13837.401 -13837.401 -14010.25 -14010.25 334.3894 334.3894 47857.906 47857.906 -669.91843 -669.91843 Loop time of 48.6791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.522 hours/ns, 20.543 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.427 | 48.427 | 48.427 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060308 | 0.060308 | 0.060308 | 0.0 | 0.12 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 0.35 Other | | 0.01996 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311454.0 ave 311454 max 311454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311454 Ave neighs/atom = 77.863500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.062969576501, Press = 2.33586735547552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13837.401 -13837.401 -14010.25 -14010.25 334.3894 334.3894 47857.906 47857.906 -669.91843 -669.91843 18000 -13839.342 -13839.342 -14015.969 -14015.969 341.69622 341.69622 47890.639 47890.639 -1465.7905 -1465.7905 Loop time of 49.4862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.746 hours/ns, 20.208 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.256 | 49.256 | 49.256 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03998 | 0.03998 | 0.03998 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 0.34 Other | | 0.01969 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311246.0 ave 311246 max 311246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311246 Ave neighs/atom = 77.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.970502694042, Press = 1.16827589209489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13839.342 -13839.342 -14015.969 -14015.969 341.69622 341.69622 47890.639 47890.639 -1465.7905 -1465.7905 19000 -13841.389 -13841.389 -14012.914 -14012.914 331.8259 331.8259 47897.776 47897.776 -1713.3282 -1713.3282 Loop time of 49.1598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.656 hours/ns, 20.342 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.885 | 48.885 | 48.885 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040035 | 0.040035 | 0.040035 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21116 | 0.21116 | 0.21116 | 0.0 | 0.43 Other | | 0.02361 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311372.0 ave 311372 max 311372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311372 Ave neighs/atom = 77.843000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.766228976136, Press = -3.09728657247906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13841.389 -13841.389 -14012.914 -14012.914 331.8259 331.8259 47897.776 47897.776 -1713.3282 -1713.3282 20000 -13847.05 -13847.05 -14017.589 -14017.589 329.91958 329.91958 47836.65 47836.65 -224.62642 -224.62642 Loop time of 48.8461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.568 hours/ns, 20.472 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.614 | 48.614 | 48.614 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040314 | 0.040314 | 0.040314 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.35 Other | | 0.02186 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311328.0 ave 311328 max 311328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311328 Ave neighs/atom = 77.832000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.675003439378, Press = -6.12132303917017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13847.05 -13847.05 -14017.589 -14017.589 329.91958 329.91958 47836.65 47836.65 -224.62642 -224.62642 21000 -13840.005 -13840.005 -14012.491 -14012.491 333.68587 333.68587 47810.557 47810.557 536.23097 536.23097 Loop time of 50.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.908 hours/ns, 19.972 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.831 | 49.831 | 49.831 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040576 | 0.040576 | 0.040576 | 0.0 | 0.08 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.17215 | 0.17215 | 0.17215 | 0.0 | 0.34 Other | | 0.02547 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311420.0 ave 311420 max 311420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311420 Ave neighs/atom = 77.855000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.532540769638, Press = -2.17109358777808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13840.005 -13840.005 -14012.491 -14012.491 333.68587 333.68587 47810.557 47810.557 536.23097 536.23097 22000 -13841.512 -13841.512 -14014.126 -14014.126 333.93368 333.93368 47809.636 47809.636 994.02306 994.02306 Loop time of 50.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.993 hours/ns, 19.851 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.149 | 50.149 | 50.149 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039781 | 0.039781 | 0.039781 | 0.0 | 0.08 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.33 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311374.0 ave 311374 max 311374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311374 Ave neighs/atom = 77.843500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.423592905522, Press = -0.275659529200589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13841.512 -13841.512 -14014.126 -14014.126 333.93368 333.93368 47809.636 47809.636 994.02306 994.02306 23000 -13840.077 -13840.077 -14013.858 -14013.858 336.19118 336.19118 47830.522 47830.522 374.99174 374.99174 Loop time of 49.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.708 hours/ns, 20.264 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.096 | 49.096 | 49.096 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04394 | 0.04394 | 0.04394 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 0.34 Other | | 0.03979 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311376.0 ave 311376 max 311376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311376 Ave neighs/atom = 77.844000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.429621877506, Press = 1.75404211274296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13840.077 -13840.077 -14013.858 -14013.858 336.19118 336.19118 47830.522 47830.522 374.99174 374.99174 24000 -13843.279 -13843.279 -14016.127 -14016.127 334.3879 334.3879 47881.785 47881.785 -1141.3797 -1141.3797 Loop time of 48.7652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.506 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.535 | 48.535 | 48.535 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041204 | 0.041204 | 0.041204 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.35 Other | | 0.01987 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311512.0 ave 311512 max 311512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311512 Ave neighs/atom = 77.878000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.379604891112, Press = 0.88074499549939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13843.279 -13843.279 -14016.127 -14016.127 334.3879 334.3879 47881.785 47881.785 -1141.3797 -1141.3797 25000 -13846.21 -13846.21 -14015.432 -14015.432 327.37177 327.37177 47939.543 47939.543 -2846.1099 -2846.1099 Loop time of 46.7901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.997 hours/ns, 21.372 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.559 | 46.559 | 46.559 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039985 | 0.039985 | 0.039985 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17109 | 0.17109 | 0.17109 | 0.0 | 0.37 Other | | 0.01982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311558.0 ave 311558 max 311558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311558 Ave neighs/atom = 77.889500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 47836.2841893797 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0