# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.463848382234573*${_u_distance} variable latticeconst_converted equal 5.463848382234573*1 lattice diamond ${latticeconst_converted} lattice diamond 5.46384838223457 Lattice spacing in x,y,z = 5.4638484 5.4638484 5.4638484 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.638484 54.638484 54.638484) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== variable kim_periodic equal 1 pair_style adp pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXyyUSUS/Si_Au_Al.adp.txt Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 163115.757941018 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 163115.757941018/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 163115.757941018/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 163115.757941018/(1*1*${_u_distance}) variable V0_metal equal 163115.757941018/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 163115.757941018*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 163115.757941018 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36455.359 -36455.359 -36799.82 -36799.82 333.15 333.15 163115.76 163115.76 2255.6153 2255.6153 1000 -36074.901 -36074.901 -36421.923 -36421.923 335.62725 335.62725 163140.67 163140.67 -1077.2486 -1077.2486 Loop time of 79.6489 on 1 procs for 1000 steps with 8000 atoms Performance: 1.085 ns/day, 22.125 hours/ns, 12.555 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.28 | 78.28 | 78.28 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36872 | 0.36872 | 0.36872 | 0.0 | 0.46 Output | 6.16e-05 | 6.16e-05 | 6.16e-05 | 0.0 | 0.00 Modify | 0.86114 | 0.86114 | 0.86114 | 0.0 | 1.08 Other | | 0.1387 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488000.0 ave 488000 max 488000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488000 Ave neighs/atom = 61.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36074.901 -36074.901 -36421.923 -36421.923 335.62725 335.62725 163140.67 163140.67 -1077.2486 -1077.2486 2000 -36112.133 -36112.133 -36441.981 -36441.981 319.01703 319.01703 162953.23 162953.23 -284.093 -284.093 Loop time of 65.5899 on 1 procs for 1000 steps with 8000 atoms Performance: 1.317 ns/day, 18.219 hours/ns, 15.246 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.305 | 64.305 | 64.305 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19947 | 0.19947 | 0.19947 | 0.0 | 0.30 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.98914 | 0.98914 | 0.98914 | 0.0 | 1.51 Other | | 0.09612 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9519.00 ave 9519 max 9519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477495.0 ave 477495 max 477495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477495 Ave neighs/atom = 59.686875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36112.133 -36112.133 -36441.981 -36441.981 319.01703 319.01703 162953.23 162953.23 -284.093 -284.093 3000 -36090.874 -36090.874 -36437.914 -36437.914 335.64391 335.64391 163042.98 163042.98 -497.39099 -497.39099 Loop time of 74.1654 on 1 procs for 1000 steps with 8000 atoms Performance: 1.165 ns/day, 20.601 hours/ns, 13.483 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.111 | 73.111 | 73.111 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17407 | 0.17407 | 0.17407 | 0.0 | 0.23 Output | 0.010098 | 0.010098 | 0.010098 | 0.0 | 0.01 Modify | 0.81394 | 0.81394 | 0.81394 | 0.0 | 1.10 Other | | 0.05636 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9587.00 ave 9587 max 9587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478574.0 ave 478574 max 478574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478574 Ave neighs/atom = 59.821750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36090.874 -36090.874 -36437.914 -36437.914 335.64391 335.64391 163042.98 163042.98 -497.39099 -497.39099 4000 -36104.747 -36104.747 -36447.693 -36447.693 331.68505 331.68505 162984.78 162984.78 -409.86275 -409.86275 Loop time of 76.2213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.173 hours/ns, 13.120 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.05 | 75.05 | 75.05 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17208 | 0.17208 | 0.17208 | 0.0 | 0.23 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.89252 | 0.89252 | 0.89252 | 0.0 | 1.17 Other | | 0.107 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9595.00 ave 9595 max 9595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478530.0 ave 478530 max 478530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478530 Ave neighs/atom = 59.816250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36104.747 -36104.747 -36447.693 -36447.693 331.68505 331.68505 162984.78 162984.78 -409.86275 -409.86275 5000 -36098.712 -36098.712 -36444.947 -36444.947 334.86613 334.86613 162921.02 162921.02 -124.77003 -124.77003 Loop time of 80.1813 on 1 procs for 1000 steps with 8000 atoms Performance: 1.078 ns/day, 22.273 hours/ns, 12.472 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.092 | 79.092 | 79.092 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.20 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.85915 | 0.85915 | 0.85915 | 0.0 | 1.07 Other | | 0.06733 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9642.00 ave 9642 max 9642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478385.0 ave 478385 max 478385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478385 Ave neighs/atom = 59.798125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.792057337244, Press = 385.652454518435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36098.712 -36098.712 -36444.947 -36444.947 334.86613 334.86613 162921.02 162921.02 -124.77003 -124.77003 6000 -36099.341 -36099.341 -36445.163 -36445.163 334.46641 334.46641 162907.68 162907.68 183.92817 183.92817 Loop time of 61.1646 on 1 procs for 1000 steps with 8000 atoms Performance: 1.413 ns/day, 16.990 hours/ns, 16.349 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.193 | 60.193 | 60.193 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17015 | 0.17015 | 0.17015 | 0.0 | 0.28 Output | 6.17e-05 | 6.17e-05 | 6.17e-05 | 0.0 | 0.00 Modify | 0.7252 | 0.7252 | 0.7252 | 0.0 | 1.19 Other | | 0.07613 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9674.00 ave 9674 max 9674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478755.0 ave 478755 max 478755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478755 Ave neighs/atom = 59.844375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.671255541693, Press = 42.1932115285115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36099.341 -36099.341 -36445.163 -36445.163 334.46641 334.46641 162907.68 162907.68 183.92817 183.92817 7000 -36104.146 -36104.146 -36446.941 -36446.941 331.5384 331.5384 162807.16 162807.16 519.8469 519.8469 Loop time of 47.2108 on 1 procs for 1000 steps with 8000 atoms Performance: 1.830 ns/day, 13.114 hours/ns, 21.182 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.576 | 46.576 | 46.576 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09527 | 0.09527 | 0.09527 | 0.0 | 0.20 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.50079 | 0.50079 | 0.50079 | 0.0 | 1.06 Other | | 0.03822 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9571.00 ave 9571 max 9571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479121.0 ave 479121 max 479121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479121 Ave neighs/atom = 59.890125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.21334860961, Press = 21.2504528403975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36104.146 -36104.146 -36446.941 -36446.941 331.5384 331.5384 162807.16 162807.16 519.8469 519.8469 8000 -36095.963 -36095.963 -36447.46 -36447.46 339.95466 339.95466 162807.94 162807.94 435.438 435.438 Loop time of 45.1453 on 1 procs for 1000 steps with 8000 atoms Performance: 1.914 ns/day, 12.540 hours/ns, 22.151 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.441 | 44.441 | 44.441 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14381 | 0.14381 | 0.14381 | 0.0 | 0.32 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.52169 | 0.52169 | 0.52169 | 0.0 | 1.16 Other | | 0.03866 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9663.00 ave 9663 max 9663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479382.0 ave 479382 max 479382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479382 Ave neighs/atom = 59.922750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.042855377258, Press = 9.86133990156432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36095.963 -36095.963 -36447.46 -36447.46 339.95466 339.95466 162807.94 162807.94 435.438 435.438 9000 -36106.342 -36106.342 -36443.38 -36443.38 325.97072 325.97072 162957.05 162957.05 -346.02293 -346.02293 Loop time of 46.1964 on 1 procs for 1000 steps with 8000 atoms Performance: 1.870 ns/day, 12.832 hours/ns, 21.647 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.447 | 45.447 | 45.447 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094077 | 0.094077 | 0.094077 | 0.0 | 0.20 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.59822 | 0.59822 | 0.59822 | 0.0 | 1.29 Other | | 0.05713 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9661.00 ave 9661 max 9661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479081.0 ave 479081 max 479081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479081 Ave neighs/atom = 59.885125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.149768976965, Press = 6.88174443365502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36106.342 -36106.342 -36443.38 -36443.38 325.97072 325.97072 162957.05 162957.05 -346.02293 -346.02293 10000 -36095.676 -36095.676 -36437.162 -36437.162 330.2723 330.2723 162823.95 162823.95 417.47832 417.47832 Loop time of 46.1943 on 1 procs for 1000 steps with 8000 atoms Performance: 1.870 ns/day, 12.832 hours/ns, 21.648 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.575 | 45.575 | 45.575 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073265 | 0.073265 | 0.073265 | 0.0 | 0.16 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.50825 | 0.50825 | 0.50825 | 0.0 | 1.10 Other | | 0.03731 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9582.00 ave 9582 max 9582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478364.0 ave 478364 max 478364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478364 Ave neighs/atom = 59.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.146852329557, Press = 4.15784186162713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36095.676 -36095.676 -36437.162 -36437.162 330.2723 330.2723 162823.95 162823.95 417.47832 417.47832 11000 -36100.645 -36100.645 -36441.357 -36441.357 329.52427 329.52427 162647.82 162647.82 1337.0297 1337.0297 Loop time of 48.9088 on 1 procs for 1000 steps with 8000 atoms Performance: 1.767 ns/day, 13.586 hours/ns, 20.446 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.146 | 48.146 | 48.146 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.27 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.56861 | 0.56861 | 0.56861 | 0.0 | 1.16 Other | | 0.06152 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9690.00 ave 9690 max 9690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478908.0 ave 478908 max 478908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478908 Ave neighs/atom = 59.863500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.192230625905, Press = 2.55845113320562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36100.645 -36100.645 -36441.357 -36441.357 329.52427 329.52427 162647.82 162647.82 1337.0297 1337.0297 12000 -36100.739 -36100.739 -36448.471 -36448.471 336.31328 336.31328 162806.54 162806.54 511.52212 511.52212 Loop time of 49.1171 on 1 procs for 1000 steps with 8000 atoms Performance: 1.759 ns/day, 13.644 hours/ns, 20.359 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.232 | 48.232 | 48.232 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10599 | 0.10599 | 0.10599 | 0.0 | 0.22 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.72091 | 0.72091 | 0.72091 | 0.0 | 1.47 Other | | 0.0579 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9706.00 ave 9706 max 9706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479546.0 ave 479546 max 479546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479546 Ave neighs/atom = 59.943250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.406220812878, Press = 0.81917876113472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36100.739 -36100.739 -36448.471 -36448.471 336.31328 336.31328 162806.54 162806.54 511.52212 511.52212 13000 -36096.935 -36096.935 -36445.318 -36445.318 336.9432 336.9432 162870.38 162870.38 286.97667 286.97667 Loop time of 48.8732 on 1 procs for 1000 steps with 8000 atoms Performance: 1.768 ns/day, 13.576 hours/ns, 20.461 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.059 | 48.059 | 48.059 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 0.23 Output | 5.75e-05 | 5.75e-05 | 5.75e-05 | 0.0 | 0.00 Modify | 0.64152 | 0.64152 | 0.64152 | 0.0 | 1.31 Other | | 0.05829 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9627.00 ave 9627 max 9627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479270.0 ave 479270 max 479270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479270 Ave neighs/atom = 59.908750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.364606739453, Press = -0.171193690680319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36096.935 -36096.935 -36445.318 -36445.318 336.9432 336.9432 162870.38 162870.38 286.97667 286.97667 14000 -36101.322 -36101.322 -36446.149 -36446.149 333.5044 333.5044 162918.71 162918.71 58.883584 58.883584 Loop time of 45.3153 on 1 procs for 1000 steps with 8000 atoms Performance: 1.907 ns/day, 12.588 hours/ns, 22.068 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.523 | 44.523 | 44.523 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17326 | 0.17326 | 0.17326 | 0.0 | 0.38 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.58131 | 0.58131 | 0.58131 | 0.0 | 1.28 Other | | 0.03766 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9633.00 ave 9633 max 9633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478958.0 ave 478958 max 478958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478958 Ave neighs/atom = 59.869750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.186447398687, Press = 1.05662304982233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36101.322 -36101.322 -36446.149 -36446.149 333.5044 333.5044 162918.71 162918.71 58.883584 58.883584 15000 -36100.384 -36100.384 -36442.106 -36442.106 330.50101 330.50101 162981.89 162981.89 -387.98587 -387.98587 Loop time of 41.309 on 1 procs for 1000 steps with 8000 atoms Performance: 2.092 ns/day, 11.475 hours/ns, 24.208 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.721 | 40.721 | 40.721 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.27 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.41669 | 0.41669 | 0.41669 | 0.0 | 1.01 Other | | 0.05764 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9617.00 ave 9617 max 9617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478804.0 ave 478804 max 478804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478804 Ave neighs/atom = 59.850500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.163159759785, Press = 0.811211377523489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36100.384 -36100.384 -36442.106 -36442.106 330.50101 330.50101 162981.89 162981.89 -387.98587 -387.98587 16000 -36096.068 -36096.068 -36443.817 -36443.817 336.32963 336.32963 163025.15 163025.15 -510.57176 -510.57176 Loop time of 40.1778 on 1 procs for 1000 steps with 8000 atoms Performance: 2.150 ns/day, 11.161 hours/ns, 24.889 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.578 | 39.578 | 39.578 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14349 | 0.14349 | 0.14349 | 0.0 | 0.36 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.41822 | 0.41822 | 0.41822 | 0.0 | 1.04 Other | | 0.03796 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9595.00 ave 9595 max 9595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478610.0 ave 478610 max 478610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478610 Ave neighs/atom = 59.826250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.157882509187, Press = 0.985506719596436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36096.068 -36096.068 -36443.817 -36443.817 336.32963 336.32963 163025.15 163025.15 -510.57176 -510.57176 17000 -36102.195 -36102.195 -36443.125 -36443.125 329.73551 329.73551 163014.76 163014.76 -649.96893 -649.96893 Loop time of 40.7215 on 1 procs for 1000 steps with 8000 atoms Performance: 2.122 ns/day, 11.312 hours/ns, 24.557 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.101 | 40.101 | 40.101 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 0.31 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.41729 | 0.41729 | 0.41729 | 0.0 | 1.02 Other | | 0.07869 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9636.00 ave 9636 max 9636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478434.0 ave 478434 max 478434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478434 Ave neighs/atom = 59.804250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.213695556107, Press = 1.19821296646893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36102.195 -36102.195 -36443.125 -36443.125 329.73551 329.73551 163014.76 163014.76 -649.96893 -649.96893 18000 -36094.538 -36094.538 -36444.986 -36444.986 338.94042 338.94042 163025.86 163025.86 -411.66604 -411.66604 Loop time of 40.1605 on 1 procs for 1000 steps with 8000 atoms Performance: 2.151 ns/day, 11.156 hours/ns, 24.900 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.648 | 39.648 | 39.648 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072997 | 0.072997 | 0.072997 | 0.0 | 0.18 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.40034 | 0.40034 | 0.40034 | 0.0 | 1.00 Other | | 0.03883 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9637.00 ave 9637 max 9637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478263.0 ave 478263 max 478263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478263 Ave neighs/atom = 59.782875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.27991465536, Press = 2.13793017668951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36094.538 -36094.538 -36444.986 -36444.986 338.94042 338.94042 163025.86 163025.86 -411.66604 -411.66604 19000 -36100.62 -36100.62 -36447.469 -36447.469 335.45893 335.45893 163075.43 163075.43 -742.55268 -742.55268 Loop time of 36.6978 on 1 procs for 1000 steps with 8000 atoms Performance: 2.354 ns/day, 10.194 hours/ns, 27.250 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.125 | 36.125 | 36.125 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072358 | 0.072358 | 0.072358 | 0.0 | 0.20 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.46286 | 0.46286 | 0.46286 | 0.0 | 1.26 Other | | 0.03729 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9548.00 ave 9548 max 9548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478445.0 ave 478445 max 478445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478445 Ave neighs/atom = 59.805625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.233456004953, Press = 2.53153242932301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36100.62 -36100.62 -36447.469 -36447.469 335.45893 335.45893 163075.43 163075.43 -742.55268 -742.55268 20000 -36093.838 -36093.838 -36443.927 -36443.927 338.59396 338.59396 162905.88 162905.88 52.823181 52.823181 Loop time of 35.9253 on 1 procs for 1000 steps with 8000 atoms Performance: 2.405 ns/day, 9.979 hours/ns, 27.836 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.404 | 35.404 | 35.404 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083691 | 0.083691 | 0.083691 | 0.0 | 0.23 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.39884 | 0.39884 | 0.39884 | 0.0 | 1.11 Other | | 0.03888 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583.00 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478432.0 ave 478432 max 478432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478432 Ave neighs/atom = 59.804000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.192673298132, Press = 1.89630397326378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36093.838 -36093.838 -36443.927 -36443.927 338.59396 338.59396 162905.88 162905.88 52.823181 52.823181 21000 -36103.133 -36103.133 -36448.413 -36448.413 333.94163 333.94163 162910.05 162910.05 -45.31235 -45.31235 Loop time of 33.9183 on 1 procs for 1000 steps with 8000 atoms Performance: 2.547 ns/day, 9.422 hours/ns, 29.483 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.446 | 33.446 | 33.446 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07807 | 0.07807 | 0.07807 | 0.0 | 0.23 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 1.05 Other | | 0.03767 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9602.00 ave 9602 max 9602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478750.0 ave 478750 max 478750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478750 Ave neighs/atom = 59.843750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.220037393208, Press = 1.41420160898481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36103.133 -36103.133 -36448.413 -36448.413 333.94163 333.94163 162910.05 162910.05 -45.31235 -45.31235 22000 -36099.752 -36099.752 -36445.181 -36445.181 334.08537 334.08537 162913.46 162913.46 -168.44706 -168.44706 Loop time of 31.1873 on 1 procs for 1000 steps with 8000 atoms Performance: 2.770 ns/day, 8.663 hours/ns, 32.064 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.745 | 30.745 | 30.745 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071277 | 0.071277 | 0.071277 | 0.0 | 0.23 Output | 0.0001251 | 0.0001251 | 0.0001251 | 0.0 | 0.00 Modify | 0.33324 | 0.33324 | 0.33324 | 0.0 | 1.07 Other | | 0.0373 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9521.00 ave 9521 max 9521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478885.0 ave 478885 max 478885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478885 Ave neighs/atom = 59.860625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.307899535968, Press = 1.10952548253804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36099.752 -36099.752 -36445.181 -36445.181 334.08537 334.08537 162913.46 162913.46 -168.44706 -168.44706 23000 -36095.452 -36095.452 -36445.109 -36445.109 338.17525 338.17525 162798.95 162798.95 637.96159 637.96159 Loop time of 32.6652 on 1 procs for 1000 steps with 8000 atoms Performance: 2.645 ns/day, 9.074 hours/ns, 30.614 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.184 | 32.184 | 32.184 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083708 | 0.083708 | 0.083708 | 0.0 | 0.26 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.35758 | 0.35758 | 0.35758 | 0.0 | 1.09 Other | | 0.03952 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9669.00 ave 9669 max 9669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478745.0 ave 478745 max 478745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478745 Ave neighs/atom = 59.843125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.324769392091, Press = 0.793977695586317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36095.452 -36095.452 -36445.109 -36445.109 338.17525 338.17525 162798.95 162798.95 637.96159 637.96159 24000 -36098.13 -36098.13 -36439.192 -36439.192 329.86218 329.86218 162780.63 162780.63 476.02687 476.02687 Loop time of 31.806 on 1 procs for 1000 steps with 8000 atoms Performance: 2.716 ns/day, 8.835 hours/ns, 31.441 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.257 | 31.257 | 31.257 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072641 | 0.072641 | 0.072641 | 0.0 | 0.23 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.40694 | 0.40694 | 0.40694 | 0.0 | 1.28 Other | | 0.06903 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9651.00 ave 9651 max 9651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479209.0 ave 479209 max 479209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479209 Ave neighs/atom = 59.901125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.41254768543, Press = 0.0246064959902915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36098.13 -36098.13 -36439.192 -36439.192 329.86218 329.86218 162780.63 162780.63 476.02687 476.02687 25000 -36106.554 -36106.554 -36452.053 -36452.053 334.15413 334.15413 162806.25 162806.25 599.47399 599.47399 Loop time of 31.3006 on 1 procs for 1000 steps with 8000 atoms Performance: 2.760 ns/day, 8.695 hours/ns, 31.948 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.748 | 30.748 | 30.748 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076066 | 0.076066 | 0.076066 | 0.0 | 0.24 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.4387 | 0.4387 | 0.4387 | 0.0 | 1.40 Other | | 0.03739 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603.00 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478832.0 ave 478832 max 478832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478832 Ave neighs/atom = 59.854000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.393154820414, Press = -0.549016287352398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36106.554 -36106.554 -36452.053 -36452.053 334.15413 334.15413 162806.25 162806.25 599.47399 599.47399 26000 -36103.232 -36103.232 -36444.12 -36444.12 329.69407 329.69407 162923.9 162923.9 -265.57133 -265.57133 Loop time of 29.1933 on 1 procs for 1000 steps with 8000 atoms Performance: 2.960 ns/day, 8.109 hours/ns, 34.254 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.752 | 28.752 | 28.752 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072777 | 0.072777 | 0.072777 | 0.0 | 0.25 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.33107 | 0.33107 | 0.33107 | 0.0 | 1.13 Other | | 0.03697 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9690.00 ave 9690 max 9690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479523.0 ave 479523 max 479523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479523 Ave neighs/atom = 59.940375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.389750519994, Press = -0.278142226225288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36103.232 -36103.232 -36444.12 -36444.12 329.69407 329.69407 162923.9 162923.9 -265.57133 -265.57133 27000 -36096.123 -36096.123 -36440.469 -36440.469 333.03867 333.03867 162941.57 162941.57 -194.92208 -194.92208 Loop time of 29.155 on 1 procs for 1000 steps with 8000 atoms Performance: 2.963 ns/day, 8.099 hours/ns, 34.299 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.709 | 28.709 | 28.709 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073106 | 0.073106 | 0.073106 | 0.0 | 0.25 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.33613 | 0.33613 | 0.33613 | 0.0 | 1.15 Other | | 0.03685 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9604.00 ave 9604 max 9604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478761.0 ave 478761 max 478761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478761 Ave neighs/atom = 59.845125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.353243469238, Press = -0.0799965230271336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36096.123 -36096.123 -36440.469 -36440.469 333.03867 333.03867 162941.57 162941.57 -194.92208 -194.92208 28000 -36103.626 -36103.626 -36446.373 -36446.373 331.49247 331.49247 162972.09 162972.09 -238.19944 -238.19944 Loop time of 28.2241 on 1 procs for 1000 steps with 8000 atoms Performance: 3.061 ns/day, 7.840 hours/ns, 35.431 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.792 | 27.792 | 27.792 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068909 | 0.068909 | 0.068909 | 0.0 | 0.24 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.3271 | 0.3271 | 0.3271 | 0.0 | 1.16 Other | | 0.03597 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593.00 ave 9593 max 9593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478451.0 ave 478451 max 478451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478451 Ave neighs/atom = 59.806375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.35565339908, Press = 0.243916212157459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36103.626 -36103.626 -36446.373 -36446.373 331.49247 331.49247 162972.09 162972.09 -238.19944 -238.19944 29000 -36096.857 -36096.857 -36444.265 -36444.265 336.00042 336.00042 163013.82 163013.82 -387.43879 -387.43879 Loop time of 27.8852 on 1 procs for 1000 steps with 8000 atoms Performance: 3.098 ns/day, 7.746 hours/ns, 35.861 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.452 | 27.452 | 27.452 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069343 | 0.069343 | 0.069343 | 0.0 | 0.25 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.32785 | 0.32785 | 0.32785 | 0.0 | 1.18 Other | | 0.03591 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742.00 ave 9742 max 9742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478842.0 ave 478842 max 478842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478842 Ave neighs/atom = 59.855250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 162915.164644467 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0