# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0469995588064185*${_u_distance} variable latticeconst_converted equal 4.0469995588064185*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04699955880642 Lattice spacing in x,y,z = 4.047 4.047 4.047 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.47 40.47 40.47) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000472069 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_871795249052_000-files/b'library.NAlTi' N Al Ti ./SM_871795249052_000-files/b'meam.NAlTi' Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66282.5901451204 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*1*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66282.5901451204*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66282.5901451204 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13297.144 -13297.144 -13428 -13428 253.15 253.15 66282.59 66282.59 2108.7003 2108.7003 1000 -13155.868 -13155.868 -13284.386 -13284.386 248.62644 248.62644 67380.13 67380.13 976.68505 976.68505 Loop time of 127.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.500 hours/ns, 7.825 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.3 | 127.3 | 127.3 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097682 | 0.097682 | 0.097682 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36741 | 0.36741 | 0.36741 | 0.0 | 0.29 Other | | 0.03954 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172000 ave 172000 max 172000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13155.868 -13155.868 -13284.386 -13284.386 248.62644 248.62644 67380.13 67380.13 976.68505 976.68505 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 Loop time of 118.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.943 hours/ns, 8.432 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.13 | 118.13 | 118.13 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057678 | 0.057678 | 0.057678 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36429 | 0.36429 | 0.36429 | 0.0 | 0.31 Other | | 0.03978 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166196 ave 166196 max 166196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332392 ave 332392 max 332392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332392 Ave neighs/atom = 83.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 Loop time of 120.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.399 hours/ns, 8.317 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.7 | 119.7 | 119.7 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037908 | 0.037908 | 0.037908 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42636 | 0.42636 | 0.42636 | 0.0 | 0.35 Other | | 0.07033 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166246 ave 166246 max 166246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332492 ave 332492 max 332492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332492 Ave neighs/atom = 83.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 Loop time of 118.047 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.791 hours/ns, 8.471 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.47 | 117.47 | 117.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097856 | 0.097856 | 0.097856 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45988 | 0.45988 | 0.45988 | 0.0 | 0.39 Other | | 0.01969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166217 ave 166217 max 166217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332434 ave 332434 max 332434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332434 Ave neighs/atom = 83.1085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 Loop time of 114.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.824 hours/ns, 8.729 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.13 | 114.13 | 114.13 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037688 | 0.037688 | 0.037688 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35617 | 0.35617 | 0.35617 | 0.0 | 0.31 Other | | 0.03967 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166277 ave 166277 max 166277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332554 ave 332554 max 332554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332554 Ave neighs/atom = 83.1385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.048110193122, Press = 230.907402139873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 Loop time of 105.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.358 hours/ns, 9.462 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.19 | 105.19 | 105.19 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33861 | 0.33861 | 0.33861 | 0.0 | 0.32 Other | | 0.03936 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166357 ave 166357 max 166357 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332714 ave 332714 max 332714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332714 Ave neighs/atom = 83.1785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.674643229484, Press = 17.789022616548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 Loop time of 137.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.323 hours/ns, 7.248 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.49 | 137.49 | 137.49 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072673 | 0.072673 | 0.072673 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32083 | 0.32083 | 0.32083 | 0.0 | 0.23 Other | | 0.08003 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166271 ave 166271 max 166271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332542 ave 332542 max 332542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332542 Ave neighs/atom = 83.1355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.971122954727, Press = 0.432603108603212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 Loop time of 140.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.960 hours/ns, 7.130 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.72 | 139.72 | 139.72 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098446 | 0.098446 | 0.098446 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40131 | 0.40131 | 0.40131 | 0.0 | 0.29 Other | | 0.03977 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166171 ave 166171 max 166171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332342 ave 332342 max 332342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332342 Ave neighs/atom = 83.0855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778480096782, Press = -11.6339225591318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 Loop time of 141.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.202 hours/ns, 7.086 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.37 | 140.37 | 140.37 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078253 | 0.078253 | 0.078253 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.6212 | 0.6212 | 0.6212 | 0.0 | 0.44 Other | | 0.06006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166241 ave 166241 max 166241 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332482 ave 332482 max 332482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332482 Ave neighs/atom = 83.1205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.388983729068, Press = 0.15900377457246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 Loop time of 142.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.523 hours/ns, 7.028 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.81 | 141.81 | 141.81 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098311 | 0.098311 | 0.098311 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31053 | 0.31053 | 0.31053 | 0.0 | 0.22 Other | | 0.0599 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166389 ave 166389 max 166389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332778 ave 332778 max 332778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332778 Ave neighs/atom = 83.1945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420743365209, Press = 3.11145559748656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 Loop time of 143.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.726 hours/ns, 6.992 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.29 | 142.29 | 142.29 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.57075 | 0.57075 | 0.57075 | 0.0 | 0.40 Other | | 0.04006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166369 ave 166369 max 166369 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332738 ave 332738 max 332738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332738 Ave neighs/atom = 83.1845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.372399254087, Press = 4.15919004634959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.89145 109.89145 Loop time of 149.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.564 hours/ns, 6.683 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.8 | 148.8 | 148.8 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.6421 | 0.6421 | 0.6421 | 0.0 | 0.43 Other | | 0.06109 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166251 ave 166251 max 166251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332502 ave 332502 max 332502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332502 Ave neighs/atom = 83.1255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272583792851, Press = 2.54395894419731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.89145 109.89145 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871457 -68.871457 Loop time of 152.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.269 hours/ns, 6.572 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.57 | 151.57 | 151.57 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42276 | 0.42276 | 0.42276 | 0.0 | 0.28 Other | | 0.05995 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166388 ave 166388 max 166388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332776 ave 332776 max 332776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332776 Ave neighs/atom = 83.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.20893881279, Press = 1.92984384308235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871457 -68.871457 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87405 -183.87405 Loop time of 144.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.237 hours/ns, 6.904 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.2 | 144.2 | 144.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059249 | 0.059249 | 0.059249 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57332 | 0.57332 | 0.57332 | 0.0 | 0.40 Other | | 0.01987 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166219 ave 166219 max 166219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332438 ave 332438 max 332438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332438 Ave neighs/atom = 83.1095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963481070637, Press = 1.88314497821064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87405 -183.87405 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72493 -585.72493 Loop time of 146.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.589 ns/day, 40.767 hours/ns, 6.814 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.32 | 146.32 | 146.32 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058545 | 0.058545 | 0.058545 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.363 | 0.363 | 0.363 | 0.0 | 0.25 Other | | 0.02003 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166307 ave 166307 max 166307 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332614 ave 332614 max 332614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332614 Ave neighs/atom = 83.1535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898097395442, Press = 0.214953748739063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72493 -585.72493 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19876 538.19876 Loop time of 146.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.589 ns/day, 40.725 hours/ns, 6.821 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.98 | 145.98 | 145.98 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078581 | 0.078581 | 0.078581 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49427 | 0.49427 | 0.49427 | 0.0 | 0.34 Other | | 0.05986 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166132 ave 166132 max 166132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332264 ave 332264 max 332264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332264 Ave neighs/atom = 83.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.065587087479, Press = 0.453859309789335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19876 538.19876 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74804 253.74804 67335.057 67335.057 835.5538 835.5538 Loop time of 141.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.299 hours/ns, 7.068 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.83 | 140.83 | 140.83 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4718 | 0.4718 | 0.4718 | 0.0 | 0.33 Other | | 0.08459 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166296 ave 166296 max 166296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332592 ave 332592 max 332592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332592 Ave neighs/atom = 83.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.120205785917, Press = 2.33399672996714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74804 253.74804 67335.057 67335.057 835.5538 835.5538 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.6519 252.6519 67392.771 67392.771 103.56738 103.56738 Loop time of 144.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.099 hours/ns, 6.927 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.79 | 143.79 | 143.79 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36172 | 0.36172 | 0.36172 | 0.0 | 0.25 Other | | 0.0399 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166390 ave 166390 max 166390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332780 ave 332780 max 332780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332780 Ave neighs/atom = 83.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.145497854169, Press = 3.10624585210046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.6519 252.6519 67392.771 67392.771 103.56738 103.56738 19000 -13165.44 -13165.44 -13292.995 -13292.995 246.76351 246.76351 67461.628 67461.628 -665.34182 -665.34182 Loop time of 137.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.113 hours/ns, 7.288 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.68 | 136.68 | 136.68 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058257 | 0.058257 | 0.058257 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40511 | 0.40511 | 0.40511 | 0.0 | 0.30 Other | | 0.06009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166337 ave 166337 max 166337 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332674 ave 332674 max 332674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332674 Ave neighs/atom = 83.1685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.070183854211, Press = 2.29827600275543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13165.44 -13165.44 -13292.995 -13292.995 246.76351 246.76351 67461.628 67461.628 -665.34182 -665.34182 20000 -13162.721 -13162.721 -13293.552 -13293.552 253.10325 253.10325 67484.342 67484.342 -870.00736 -870.00736 Loop time of 141.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.333 hours/ns, 7.062 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.99 | 140.99 | 140.99 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09848 | 0.09848 | 0.09848 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.27 Other | | 0.13 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166218 ave 166218 max 166218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332436 ave 332436 max 332436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332436 Ave neighs/atom = 83.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.030644270818, Press = 0.319333306011766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13162.721 -13162.721 -13293.552 -13293.552 253.10325 253.10325 67484.342 67484.342 -870.00736 -870.00736 21000 -13164.707 -13164.707 -13296.891 -13296.891 255.71965 255.71965 67395.516 67395.516 -166.14051 -166.14051 Loop time of 141.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.367 hours/ns, 7.056 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.06 | 141.06 | 141.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09854 | 0.09854 | 0.09854 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.50179 | 0.50179 | 0.50179 | 0.0 | 0.35 Other | | 0.05983 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166211 ave 166211 max 166211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332422 ave 332422 max 332422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332422 Ave neighs/atom = 83.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967890718437, Press = -0.326797754314617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13164.707 -13164.707 -13296.891 -13296.891 255.71965 255.71965 67395.516 67395.516 -166.14051 -166.14051 22000 -13158.573 -13158.573 -13292.779 -13292.779 259.6314 259.6314 67365.158 67365.158 545.50948 545.50948 Loop time of 131.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.628 hours/ns, 7.584 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.35 | 131.35 | 131.35 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058439 | 0.058439 | 0.058439 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38227 | 0.38227 | 0.38227 | 0.0 | 0.29 Other | | 0.07026 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166310 ave 166310 max 166310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332620 ave 332620 max 332620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332620 Ave neighs/atom = 83.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.043024268183, Press = 0.619845598227474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13158.573 -13158.573 -13292.779 -13292.779 259.6314 259.6314 67365.158 67365.158 545.50948 545.50948 23000 -13161.923 -13161.923 -13294.107 -13294.107 255.71926 255.71926 67411.967 67411.967 -115.84993 -115.84993 Loop time of 132.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.800 hours/ns, 7.548 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.98 | 131.98 | 131.98 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 0.11 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29454 | 0.29454 | 0.29454 | 0.0 | 0.22 Other | | 0.06006 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166350 ave 166350 max 166350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332700 ave 332700 max 332700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332700 Ave neighs/atom = 83.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.064616324722, Press = 2.04765545252103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13161.923 -13161.923 -13294.107 -13294.107 255.71926 255.71926 67411.967 67411.967 -115.84993 -115.84993 24000 -13164.928 -13164.928 -13295.167 -13295.167 251.9562 251.9562 67433.986 67433.986 -474.09409 -474.09409 Loop time of 131.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.601 hours/ns, 7.589 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.24 | 131.24 | 131.24 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34209 | 0.34209 | 0.34209 | 0.0 | 0.26 Other | | 0.0604 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166244 ave 166244 max 166244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332488 ave 332488 max 332488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332488 Ave neighs/atom = 83.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.986921571512, Press = 0.838901426752829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13164.928 -13164.928 -13295.167 -13295.167 251.9562 251.9562 67433.986 67433.986 -474.09409 -474.09409 25000 -13161.967 -13161.967 -13292.721 -13292.721 252.95245 252.95245 67497.187 67497.187 -970.75848 -970.75848 Loop time of 128.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.821 hours/ns, 7.755 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.22 | 128.22 | 128.22 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098644 | 0.098644 | 0.098644 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55131 | 0.55131 | 0.55131 | 0.0 | 0.43 Other | | 0.08043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166255 ave 166255 max 166255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332510 ave 332510 max 332510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332510 Ave neighs/atom = 83.1275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954876708923, Press = -0.325528467529304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13161.967 -13161.967 -13292.721 -13292.721 252.95245 252.95245 67497.187 67497.187 -970.75848 -970.75848 26000 -13169.13 -13169.13 -13296.419 -13296.419 246.24962 246.24962 67376.225 67376.225 35.752366 35.752366 Loop time of 131.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.442 hours/ns, 7.623 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.53 | 130.53 | 130.53 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13878 | 0.13878 | 0.13878 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40231 | 0.40231 | 0.40231 | 0.0 | 0.31 Other | | 0.1202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166127 ave 166127 max 166127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332254 ave 332254 max 332254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332254 Ave neighs/atom = 83.0635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.899605890899, Press = -1.18782686221822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13169.13 -13169.13 -13296.419 -13296.419 246.24962 246.24962 67376.225 67376.225 35.752366 35.752366 27000 -13160.325 -13160.325 -13292.574 -13292.574 255.84437 255.84437 67351.963 67351.963 691.92672 691.92672 Loop time of 132.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.774 hours/ns, 7.554 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.74 | 131.74 | 131.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078084 | 0.078084 | 0.078084 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51086 | 0.51086 | 0.51086 | 0.0 | 0.39 Other | | 0.06199 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166331 ave 166331 max 166331 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332662 ave 332662 max 332662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332662 Ave neighs/atom = 83.1655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.896275491973, Press = -0.0364414602089624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13160.325 -13160.325 -13292.574 -13292.574 255.84437 255.84437 67351.963 67351.963 691.92672 691.92672 28000 -13163.803 -13163.803 -13295.75 -13295.75 255.26114 255.26114 67371.3 67371.3 236.04303 236.04303 Loop time of 127.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.406 hours/ns, 7.845 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.9 | 126.9 | 126.9 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11881 | 0.11881 | 0.11881 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38094 | 0.38094 | 0.38094 | 0.0 | 0.30 Other | | 0.06005 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166408 ave 166408 max 166408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332816 ave 332816 max 332816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332816 Ave neighs/atom = 83.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961770764255, Press = 0.954720640361712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13163.803 -13163.803 -13295.75 -13295.75 255.26114 255.26114 67371.3 67371.3 236.04303 236.04303 29000 -13161.449 -13161.449 -13294.694 -13294.694 257.77009 257.77009 67430.722 67430.722 -360.17694 -360.17694 Loop time of 119.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.207 hours/ns, 8.365 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.08 | 119.08 | 119.08 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088359 | 0.088359 | 0.088359 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36068 | 0.36068 | 0.36068 | 0.0 | 0.30 Other | | 0.01983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166359 ave 166359 max 166359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332718 ave 332718 max 332718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332718 Ave neighs/atom = 83.1795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954290009283, Press = 0.80480186862054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13161.449 -13161.449 -13294.694 -13294.694 257.77009 257.77009 67430.722 67430.722 -360.17694 -360.17694 30000 -13164.159 -13164.159 -13293.658 -13293.658 250.52458 250.52458 67421.555 67421.555 -225.13298 -225.13298 Loop time of 107.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.910 hours/ns, 9.287 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.2 | 107.2 | 107.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32106 | 0.32106 | 0.32106 | 0.0 | 0.30 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166225 ave 166225 max 166225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332450 ave 332450 max 332450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332450 Ave neighs/atom = 83.1125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.962025618713, Press = 0.367420768811306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13164.159 -13164.159 -13293.658 -13293.658 250.52458 250.52458 67421.555 67421.555 -225.13298 -225.13298 31000 -13166.555 -13166.555 -13296.046 -13296.046 250.50914 250.50914 67421.594 67421.594 -418.74605 -418.74605 Loop time of 114.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.901 hours/ns, 8.707 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.34 | 114.34 | 114.34 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078594 | 0.078594 | 0.078594 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36453 | 0.36453 | 0.36453 | 0.0 | 0.32 Other | | 0.05976 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166276 ave 166276 max 166276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332552 ave 332552 max 332552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332552 Ave neighs/atom = 83.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961579333134, Press = -0.324012032667906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13166.555 -13166.555 -13296.046 -13296.046 250.50914 250.50914 67421.594 67421.594 -418.74605 -418.74605 32000 -13162.412 -13162.412 -13296.32 -13296.32 259.05514 259.05514 67366.415 67366.415 252.78155 252.78155 Loop time of 112.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.257 hours/ns, 8.887 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.02 | 112.02 | 112.02 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098759 | 0.098759 | 0.098759 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36253 | 0.36253 | 0.36253 | 0.0 | 0.32 Other | | 0.03994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166299 ave 166299 max 166299 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332598 ave 332598 max 332598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332598 Ave neighs/atom = 83.1495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906525820651, Press = -0.883057110822888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13162.412 -13162.412 -13296.32 -13296.32 259.05514 259.05514 67366.415 67366.415 252.78155 252.78155 33000 -13161.43 -13161.43 -13291.246 -13291.246 251.1379 251.1379 67313.473 67313.473 1176.6455 1176.6455 Loop time of 107.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.877 hours/ns, 9.297 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.07 | 107.07 | 107.07 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098866 | 0.098866 | 0.098866 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37093 | 0.37093 | 0.37093 | 0.0 | 0.34 Other | | 0.01984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166397 ave 166397 max 166397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332794 ave 332794 max 332794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332794 Ave neighs/atom = 83.1985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.872518154477, Press = 0.148688644674326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13161.43 -13161.43 -13291.246 -13291.246 251.1379 251.1379 67313.473 67313.473 1176.6455 1176.6455 34000 -13165.493 -13165.493 -13296.491 -13296.491 253.42358 253.42358 67337.316 67337.316 531.92609 531.92609 Loop time of 108.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.047 hours/ns, 9.245 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.65 | 107.65 | 107.65 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038702 | 0.038702 | 0.038702 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42175 | 0.42175 | 0.42175 | 0.0 | 0.39 Other | | 0.05995 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166405 ave 166405 max 166405 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332810 ave 332810 max 332810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332810 Ave neighs/atom = 83.2025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.832838691658, Press = 0.923570506537677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13165.493 -13165.493 -13296.491 -13296.491 253.42358 253.42358 67337.316 67337.316 531.92609 531.92609 35000 -13163.65 -13163.65 -13293.945 -13293.945 252.06387 252.06387 67432.067 67432.067 -365.94415 -365.94415 Loop time of 105.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.204 hours/ns, 9.512 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.64 | 104.64 | 104.64 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078582 | 0.078582 | 0.078582 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37127 | 0.37127 | 0.37127 | 0.0 | 0.35 Other | | 0.03985 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166368 ave 166368 max 166368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332736 ave 332736 max 332736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332736 Ave neighs/atom = 83.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.830373853787, Press = 0.743402501169046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13163.65 -13163.65 -13293.945 -13293.945 252.06387 252.06387 67432.067 67432.067 -365.94415 -365.94415 36000 -13159.602 -13159.602 -13291.462 -13291.462 255.09239 255.09239 67416.839 67416.839 16.208309 16.208309 Loop time of 104.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.962 hours/ns, 9.591 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.76 | 103.76 | 103.76 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34007 | 0.34007 | 0.34007 | 0.0 | 0.33 Other | | 0.03988 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166244 ave 166244 max 166244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332488 ave 332488 max 332488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332488 Ave neighs/atom = 83.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.845929668319, Press = 0.554639760961767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13159.602 -13159.602 -13291.462 -13291.462 255.09239 255.09239 67416.839 67416.839 16.208309 16.208309 37000 -13163.596 -13163.596 -13295.538 -13295.538 255.25216 255.25216 67386.978 67386.978 38.199315 38.199315 Loop time of 104.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.961 hours/ns, 9.591 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.81 | 103.81 | 103.81 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098572 | 0.098572 | 0.098572 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33027 | 0.33027 | 0.33027 | 0.0 | 0.32 Other | | 0.01964 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166241 ave 166241 max 166241 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332482 ave 332482 max 332482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332482 Ave neighs/atom = 83.1205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.869678477687, Press = 0.29307362159779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13163.596 -13163.596 -13295.538 -13295.538 255.25216 255.25216 67386.978 67386.978 38.199315 38.199315 38000 -13162.941 -13162.941 -13293.951 -13293.951 253.44723 253.44723 67413.385 67413.385 -152.79152 -152.79152 Loop time of 104.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.954 hours/ns, 9.594 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.82 | 103.82 | 103.82 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076713 | 0.076713 | 0.076713 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30045 | 0.30045 | 0.30045 | 0.0 | 0.29 Other | | 0.0398 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166354 ave 166354 max 166354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332708 ave 332708 max 332708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332708 Ave neighs/atom = 83.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.835540529498, Press = 0.698001198578621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13162.941 -13162.941 -13293.951 -13293.951 253.44723 253.44723 67413.385 67413.385 -152.79152 -152.79152 39000 -13159.669 -13159.669 -13290.973 -13290.973 254.01539 254.01539 67460.492 67460.492 -398.41948 -398.41948 Loop time of 118.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.042 hours/ns, 8.407 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.47 | 118.47 | 118.47 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13844 | 0.13844 | 0.13844 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31993 | 0.31993 | 0.31993 | 0.0 | 0.27 Other | | 0.01969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166276 ave 166276 max 166276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332552 ave 332552 max 332552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332552 Ave neighs/atom = 83.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.860707647435, Press = 0.543143262576881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13159.669 -13159.669 -13290.973 -13290.973 254.01539 254.01539 67460.492 67460.492 -398.41948 -398.41948 40000 -13164.356 -13164.356 -13295.225 -13295.225 253.17514 253.17514 67473.714 67473.714 -900.91856 -900.91856 Loop time of 128.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.697 hours/ns, 7.782 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.04 | 128.04 | 128.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077939 | 0.077939 | 0.077939 | 0.0 | 0.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36919 | 0.36919 | 0.36919 | 0.0 | 0.29 Other | | 0.01943 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166163 ave 166163 max 166163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332326 ave 332326 max 332326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332326 Ave neighs/atom = 83.0815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915619021401, Press = -0.448292292156256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13164.356 -13164.356 -13295.225 -13295.225 253.17514 253.17514 67473.714 67473.714 -900.91856 -900.91856 41000 -13160.04 -13160.04 -13293.022 -13293.022 257.26275 257.26275 67404.526 67404.526 76.970213 76.970213 Loop time of 144.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 40.003 hours/ns, 6.944 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.35 | 143.35 | 143.35 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07885 | 0.07885 | 0.07885 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52223 | 0.52223 | 0.52223 | 0.0 | 0.36 Other | | 0.05951 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166178 ave 166178 max 166178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332356 ave 332356 max 332356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332356 Ave neighs/atom = 83.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.948306030813, Press = -0.395710664458757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13160.04 -13160.04 -13293.022 -13293.022 257.26275 257.26275 67404.526 67404.526 76.970213 76.970213 42000 -13164.239 -13164.239 -13292.486 -13292.486 248.10423 248.10423 67330.436 67330.436 845.60874 845.60874 Loop time of 143.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.751 hours/ns, 6.988 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.56 | 142.56 | 142.56 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38995 | 0.38995 | 0.38995 | 0.0 | 0.27 Other | | 0.01935 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166249 ave 166249 max 166249 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332498 ave 332498 max 332498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332498 Ave neighs/atom = 83.1245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 67397.7905241651 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0