# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5213917419314393*${_u_distance} variable latticeconst_converted equal 3.5213917419314393*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174193144 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9611745232 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9611745232/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9611745232/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9611745232/(1*1*${_u_distance}) variable V0_metal equal 43665.9611745232/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9611745232*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9611745232 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.961 43665.961 3706.6528 3706.6528 1000 -17487.218 -17487.218 -17639.074 -17639.074 293.77608 293.77608 44098.105 44098.105 1723.188 1723.188 Loop time of 114.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.823 hours/ns, 8.729 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.25 | 114.25 | 114.25 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05841 | 0.05841 | 0.05841 | 0.0 | 0.05 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.21735 | 0.21735 | 0.21735 | 0.0 | 0.19 Other | | 0.03919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17487.218 -17487.218 -17639.074 -17639.074 293.77608 293.77608 44098.105 44098.105 1723.188 1723.188 2000 -17496.169 -17496.169 -17648.973 -17648.973 295.6098 295.6098 44114.802 44114.802 144.575 144.575 Loop time of 113.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.454 hours/ns, 8.831 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.97 | 112.97 | 112.97 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041706 | 0.041706 | 0.041706 | 0.0 | 0.04 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.20116 | 0.20116 | 0.20116 | 0.0 | 0.18 Other | | 0.01964 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164.00 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541266.0 ave 541266 max 541266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541266 Ave neighs/atom = 135.31650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.169 -17496.169 -17648.973 -17648.973 295.6098 295.6098 44114.802 44114.802 144.575 144.575 3000 -17495.469 -17495.469 -17646.81 -17646.81 292.77988 292.77988 44116.673 44116.673 235.90424 235.90424 Loop time of 117.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.608 hours/ns, 8.519 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.1 | 117.1 | 117.1 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048704 | 0.048704 | 0.048704 | 0.0 | 0.04 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.22127 | 0.22127 | 0.22127 | 0.0 | 0.19 Other | | 0.01943 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150.00 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541000.0 ave 541000 max 541000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541000 Ave neighs/atom = 135.25000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17495.469 -17495.469 -17646.81 -17646.81 292.77988 292.77988 44116.673 44116.673 235.90424 235.90424 4000 -17493.172 -17493.172 -17646.043 -17646.043 295.73855 295.73855 44136.783 44136.783 -473.23164 -473.23164 Loop time of 116.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.245 hours/ns, 8.615 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.78 | 115.78 | 115.78 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060305 | 0.060305 | 0.060305 | 0.0 | 0.05 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.2204 | 0.2204 | 0.2204 | 0.0 | 0.19 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541126.0 ave 541126 max 541126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541126 Ave neighs/atom = 135.28150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17493.172 -17493.172 -17646.043 -17646.043 295.73855 295.73855 44136.783 44136.783 -473.23164 -473.23164 5000 -17497.998 -17497.998 -17650.24 -17650.24 294.52206 294.52206 44132.523 44132.523 -767.87942 -767.87942 Loop time of 113.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.530 hours/ns, 8.810 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.15 | 113.15 | 113.15 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060471 | 0.060471 | 0.060471 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2535 | 0.2535 | 0.2535 | 0.0 | 0.22 Other | | 0.03939 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541110.0 ave 541110 max 541110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541110 Ave neighs/atom = 135.27750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.29514806105, Press = 346.173160399067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.998 -17497.998 -17650.24 -17650.24 294.52206 294.52206 44132.523 44132.523 -767.87942 -767.87942 6000 -17492.32 -17492.32 -17644.702 -17644.702 294.79184 294.79184 44169.255 44169.255 -1740.6785 -1740.6785 Loop time of 111.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.899 hours/ns, 8.990 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.9 | 110.9 | 110.9 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050878 | 0.050878 | 0.050878 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26732 | 0.26732 | 0.26732 | 0.0 | 0.24 Other | | 0.01959 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541126.0 ave 541126 max 541126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541126 Ave neighs/atom = 135.28150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.714115830366, Press = 21.3565123406979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17492.32 -17492.32 -17644.702 -17644.702 294.79184 294.79184 44169.255 44169.255 -1740.6785 -1740.6785 7000 -17498.285 -17498.285 -17652.738 -17652.738 298.79937 298.79937 44178.88 44178.88 -2789.7999 -2789.7999 Loop time of 108.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.231 hours/ns, 9.189 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.48 | 108.48 | 108.48 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040784 | 0.040784 | 0.040784 | 0.0 | 0.04 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.22833 | 0.22833 | 0.22833 | 0.0 | 0.21 Other | | 0.08464 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159.00 ave 6159 max 6159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540896.0 ave 540896 max 540896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540896 Ave neighs/atom = 135.22400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.003679186326, Press = -12.9941405012574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17498.285 -17498.285 -17652.738 -17652.738 298.79937 298.79937 44178.88 44178.88 -2789.7999 -2789.7999 8000 -17494.277 -17494.277 -17649.014 -17649.014 299.34904 299.34904 44145.566 44145.566 -1130.3577 -1130.3577 Loop time of 104.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.099 hours/ns, 9.546 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.41 | 104.41 | 104.41 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060155 | 0.060155 | 0.060155 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.26718 | 0.26718 | 0.26718 | 0.0 | 0.26 Other | | 0.02054 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079.00 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540720.0 ave 540720 max 540720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540720 Ave neighs/atom = 135.18000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.925991324783, Press = -11.7927504590997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17494.277 -17494.277 -17649.014 -17649.014 299.34904 299.34904 44145.566 44145.566 -1130.3577 -1130.3577 9000 -17498.257 -17498.257 -17647.393 -17647.393 288.51344 288.51344 44108.38 44108.38 509.43021 509.43021 Loop time of 105.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.301 hours/ns, 9.480 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.21 | 105.21 | 105.21 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041289 | 0.041289 | 0.041289 | 0.0 | 0.04 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.20895 | 0.20895 | 0.20895 | 0.0 | 0.20 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161.00 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540876.0 ave 540876 max 540876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540876 Ave neighs/atom = 135.21900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.563292444307, Press = -3.10732651250844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17498.257 -17498.257 -17647.393 -17647.393 288.51344 288.51344 44108.38 44108.38 509.43021 509.43021 10000 -17496.59 -17496.59 -17647.732 -17647.732 292.39455 292.39455 44106.163 44106.163 610.4914 610.4914 Loop time of 108.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.207 hours/ns, 9.196 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.52 | 108.52 | 108.52 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03983 | 0.03983 | 0.03983 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.15 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058.00 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541092.0 ave 541092 max 541092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541092 Ave neighs/atom = 135.27300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849036355189, Press = 1.28725171753092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17496.59 -17496.59 -17647.732 -17647.732 292.39455 292.39455 44106.163 44106.163 610.4914 610.4914 11000 -17490.219 -17490.219 -17644.804 -17644.804 299.05575 299.05575 44106.231 44106.231 944.31546 944.31546 Loop time of 102.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.466 hours/ns, 9.758 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.15 | 102.15 | 102.15 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040915 | 0.040915 | 0.040915 | 0.0 | 0.04 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.27062 | 0.27062 | 0.27062 | 0.0 | 0.26 Other | | 0.01948 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196.00 ave 6196 max 6196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541110.0 ave 541110 max 541110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541110 Ave neighs/atom = 135.27750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.165074201533, Press = 4.48273765564369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17490.219 -17490.219 -17644.804 -17644.804 299.05575 299.05575 44106.231 44106.231 944.31546 944.31546 12000 -17497.809 -17497.809 -17646.554 -17646.554 287.75764 287.75764 44082.103 44082.103 1689.103 1689.103 Loop time of 107.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.731 hours/ns, 9.343 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.8 | 106.8 | 106.8 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17171 | 0.17171 | 0.17171 | 0.0 | 0.16 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109.00 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541166.0 ave 541166 max 541166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541166 Ave neighs/atom = 135.29150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.333576537444, Press = 7.57669509718437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17497.809 -17497.809 -17646.554 -17646.554 287.75764 287.75764 44082.103 44082.103 1689.103 1689.103 13000 -17491.48 -17491.48 -17643.96 -17643.96 294.98218 294.98218 44079.358 44079.358 2180.9182 2180.9182 Loop time of 104.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.123 hours/ns, 9.538 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.51 | 104.51 | 104.51 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040697 | 0.040697 | 0.040697 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25583 | 0.25583 | 0.25583 | 0.0 | 0.24 Other | | 0.03945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541210.0 ave 541210 max 541210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541210 Ave neighs/atom = 135.30250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.479430060268, Press = 17.4782430557135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17491.48 -17491.48 -17643.96 -17643.96 294.98218 294.98218 44079.358 44079.358 2180.9182 2180.9182 14000 -17496.526 -17496.526 -17645.812 -17645.812 288.80463 288.80463 44131.506 44131.506 -348.05086 -348.05086 Loop time of 105.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.357 hours/ns, 9.462 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.44 | 105.44 | 105.44 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040419 | 0.040419 | 0.040419 | 0.0 | 0.04 Output | 6.84e-05 | 6.84e-05 | 6.84e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 0.18 Other | | 0.01934 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541210.0 ave 541210 max 541210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541210 Ave neighs/atom = 135.30250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.555787434944, Press = 9.4623013977928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17496.526 -17496.526 -17645.812 -17645.812 288.80463 288.80463 44131.506 44131.506 -348.05086 -348.05086 15000 -17495.897 -17495.897 -17648.537 -17648.537 295.29261 295.29261 44147.99 44147.99 -1191.039 -1191.039 Loop time of 109.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.308 hours/ns, 9.165 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.86 | 108.86 | 108.86 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040894 | 0.040894 | 0.040894 | 0.0 | 0.04 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.18983 | 0.18983 | 0.18983 | 0.0 | 0.17 Other | | 0.01943 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170.00 ave 6170 max 6170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541070.0 ave 541070 max 541070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541070 Ave neighs/atom = 135.26750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.644457046057, Press = 4.96488508827441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17495.897 -17495.897 -17648.537 -17648.537 295.29261 295.29261 44147.99 44147.99 -1191.039 -1191.039 16000 -17494.982 -17494.982 -17649.499 -17649.499 298.92268 298.92268 44149.006 44149.006 -1300.6511 -1300.6511 Loop time of 105.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.233 hours/ns, 9.502 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.97 | 104.97 | 104.97 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060906 | 0.060906 | 0.060906 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1918 | 0.1918 | 0.1918 | 0.0 | 0.18 Other | | 0.01996 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123.00 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878.0 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.21950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.578145146807, Press = 3.37306020215118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17494.982 -17494.982 -17649.499 -17649.499 298.92268 298.92268 44149.006 44149.006 -1300.6511 -1300.6511 17000 -17495.53 -17495.53 -17646.199 -17646.199 291.48013 291.48013 44138.098 44138.098 -686.33107 -686.33107 Loop time of 109.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.402 hours/ns, 9.137 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.18 | 109.18 | 109.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040445 | 0.040445 | 0.040445 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20592 | 0.20592 | 0.20592 | 0.0 | 0.19 Other | | 0.01951 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540904.0 ave 540904 max 540904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540904 Ave neighs/atom = 135.22600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.599355219272, Press = 1.26150628245666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17495.53 -17495.53 -17646.199 -17646.199 291.48013 291.48013 44138.098 44138.098 -686.33107 -686.33107 18000 -17496.106 -17496.106 -17646.49 -17646.49 290.92701 290.92701 44131.003 44131.003 -283.31776 -283.31776 Loop time of 103.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.766 hours/ns, 9.656 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.27 | 103.27 | 103.27 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060941 | 0.060941 | 0.060941 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20605 | 0.20605 | 0.20605 | 0.0 | 0.20 Other | | 0.01938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171.00 ave 6171 max 6171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541130.0 ave 541130 max 541130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541130 Ave neighs/atom = 135.28250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.541604243644, Press = -0.746725136896376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17496.106 -17496.106 -17646.49 -17646.49 290.92701 290.92701 44131.003 44131.003 -283.31776 -283.31776 19000 -17498.977 -17498.977 -17647.767 -17647.767 287.84343 287.84343 44090.78 44090.78 1206.7756 1206.7756 Loop time of 106.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.513 hours/ns, 9.412 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.88 | 105.88 | 105.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080894 | 0.080894 | 0.080894 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24788 | 0.24788 | 0.24788 | 0.0 | 0.23 Other | | 0.03963 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086.00 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540996.0 ave 540996 max 540996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540996 Ave neighs/atom = 135.24900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.556597054335, Press = -2.34712192686821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17498.977 -17498.977 -17647.767 -17647.767 287.84343 287.84343 44090.78 44090.78 1206.7756 1206.7756 20000 -17495.365 -17495.365 -17647.377 -17647.377 294.07699 294.07699 44076.552 44076.552 1881.073 1881.073 Loop time of 104.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.908 hours/ns, 9.609 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.82 | 103.82 | 103.82 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04077 | 0.04077 | 0.04077 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18695 | 0.18695 | 0.18695 | 0.0 | 0.18 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541024.0 ave 541024 max 541024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541024 Ave neighs/atom = 135.25600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50983100761, Press = 0.638662541492708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17495.365 -17495.365 -17647.377 -17647.377 294.07699 294.07699 44076.552 44076.552 1881.073 1881.073 21000 -17494.374 -17494.374 -17646.179 -17646.179 293.67797 293.67797 44090.258 44090.258 1402.7592 1402.7592 Loop time of 107.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.848 hours/ns, 9.306 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.18 | 107.18 | 107.18 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040496 | 0.040496 | 0.040496 | 0.0 | 0.04 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.19398 | 0.19398 | 0.19398 | 0.0 | 0.18 Other | | 0.03976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120.00 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541312.0 ave 541312 max 541312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541312 Ave neighs/atom = 135.32800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.501265567432, Press = 2.0085526812193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17494.374 -17494.374 -17646.179 -17646.179 293.67797 293.67797 44090.258 44090.258 1402.7592 1402.7592 22000 -17497.771 -17497.771 -17647.675 -17647.675 289.99824 289.99824 44107.069 44107.069 558.8917 558.8917 Loop time of 104.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.984 hours/ns, 9.584 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.03 | 104.03 | 104.03 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04064 | 0.04064 | 0.04064 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.22838 | 0.22838 | 0.22838 | 0.0 | 0.22 Other | | 0.0396 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145.00 ave 6145 max 6145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541380.0 ave 541380 max 541380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541380 Ave neighs/atom = 135.34500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.435027086834, Press = 1.99673099434468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17497.771 -17497.771 -17647.675 -17647.675 289.99824 289.99824 44107.069 44107.069 558.8917 558.8917 23000 -17496.1 -17496.1 -17646.832 -17646.832 291.60085 291.60085 44115.403 44115.403 314.43904 314.43904 Loop time of 97.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.061 hours/ns, 10.265 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.146 | 97.146 | 97.146 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040287 | 0.040287 | 0.040287 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21228 | 0.21228 | 0.21228 | 0.0 | 0.22 Other | | 0.01943 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106.00 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541194.0 ave 541194 max 541194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541194 Ave neighs/atom = 135.29850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.360101581356, Press = 1.88038781944567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17496.1 -17496.1 -17646.832 -17646.832 291.60085 291.60085 44115.403 44115.403 314.43904 314.43904 24000 -17498.282 -17498.282 -17645.485 -17645.485 284.7736 284.7736 44113.399 44113.399 403.41182 403.41182 Loop time of 96.9322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.926 hours/ns, 10.316 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.645 | 96.645 | 96.645 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060537 | 0.060537 | 0.060537 | 0.0 | 0.06 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.1868 | 0.1868 | 0.1868 | 0.0 | 0.19 Other | | 0.03962 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157.00 ave 6157 max 6157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541142.0 ave 541142 max 541142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541142 Ave neighs/atom = 135.28550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.272815487705, Press = 1.63455284662424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17498.282 -17498.282 -17645.485 -17645.485 284.7736 284.7736 44113.399 44113.399 403.41182 403.41182 25000 -17493.571 -17493.571 -17646.866 -17646.866 296.56009 296.56009 44124.926 44124.926 -25.388288 -25.388288 Loop time of 96.6314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.842 hours/ns, 10.349 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.384 | 96.384 | 96.384 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060549 | 0.060549 | 0.060549 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.17 Other | | 0.01942 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541174.0 ave 541174 max 541174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541174 Ave neighs/atom = 135.29350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.208240003013, Press = 1.18298581737118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17493.571 -17493.571 -17646.866 -17646.866 296.56009 296.56009 44124.926 44124.926 -25.388288 -25.388288 26000 -17496.155 -17496.155 -17645.356 -17645.356 288.63865 288.63865 44123.808 44123.808 49.119982 49.119982 Loop time of 99.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.687 hours/ns, 10.033 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.387 | 99.387 | 99.387 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20618 | 0.20618 | 0.20618 | 0.0 | 0.21 Other | | 0.03945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541192.0 ave 541192 max 541192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541192 Ave neighs/atom = 135.29800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.159903958054, Press = 1.14699243064174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17496.155 -17496.155 -17645.356 -17645.356 288.63865 288.63865 44123.808 44123.808 49.119982 49.119982 27000 -17495.192 -17495.192 -17648.252 -17648.252 296.10524 296.10524 44123.339 44123.339 -165.98296 -165.98296 Loop time of 95.0436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.401 hours/ns, 10.521 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.739 | 94.739 | 94.739 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040305 | 0.040305 | 0.040305 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.21431 | 0.21431 | 0.21431 | 0.0 | 0.23 Other | | 0.04949 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148.00 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541166.0 ave 541166 max 541166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541166 Ave neighs/atom = 135.29150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.198091491112, Press = 0.99086774483851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17495.192 -17495.192 -17648.252 -17648.252 296.10524 296.10524 44123.339 44123.339 -165.98296 -165.98296 28000 -17488.892 -17488.892 -17643.703 -17643.703 299.49342 299.49342 44143.145 44143.145 -438.30969 -438.30969 Loop time of 93.3784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.938 hours/ns, 10.709 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.138 | 93.138 | 93.138 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041954 | 0.041954 | 0.041954 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.19 Other | | 0.01995 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541042.0 ave 541042 max 541042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541042 Ave neighs/atom = 135.26050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.234384886349, Press = 1.17172620182289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17488.892 -17488.892 -17643.703 -17643.703 299.49342 299.49342 44143.145 44143.145 -438.30969 -438.30969 29000 -17496.69 -17496.69 -17646.649 -17646.649 290.10597 290.10597 44139.337 44139.337 -644.61982 -644.61982 Loop time of 88.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.629 hours/ns, 11.278 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.392 | 88.392 | 88.392 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040564 | 0.040564 | 0.040564 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.21292 | 0.21292 | 0.21292 | 0.0 | 0.24 Other | | 0.01943 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102.00 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541068.0 ave 541068 max 541068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541068 Ave neighs/atom = 135.26700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.268928267393, Press = 0.589773586564113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17496.69 -17496.69 -17646.649 -17646.649 290.10597 290.10597 44139.337 44139.337 -644.61982 -644.61982 30000 -17490.779 -17490.779 -17643.793 -17643.793 296.01697 296.01697 44148.869 44148.869 -741.33152 -741.33152 Loop time of 89.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.806 hours/ns, 11.198 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.057 | 89.057 | 89.057 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040175 | 0.040175 | 0.040175 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18665 | 0.18665 | 0.18665 | 0.0 | 0.21 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540886.0 ave 540886 max 540886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540886 Ave neighs/atom = 135.22150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.333538587075, Press = -0.45017757817145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17490.779 -17490.779 -17643.793 -17643.793 296.01697 296.01697 44148.869 44148.869 -741.33152 -741.33152 31000 -17498.24 -17498.24 -17646.671 -17646.671 287.15093 287.15093 44118.297 44118.297 123.33959 123.33959 Loop time of 89.0669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.741 hours/ns, 11.228 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.819 | 88.819 | 88.819 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039777 | 0.039777 | 0.039777 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.18904 | 0.18904 | 0.18904 | 0.0 | 0.21 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100.00 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540970.0 ave 540970 max 540970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540970 Ave neighs/atom = 135.24250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.368300054994, Press = -1.00370180771199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17498.24 -17498.24 -17646.671 -17646.671 287.15093 287.15093 44118.297 44118.297 123.33959 123.33959 32000 -17495.953 -17495.953 -17647.483 -17647.483 293.14516 293.14516 44094.46 44094.46 1120.678 1120.678 Loop time of 88.8078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.669 hours/ns, 11.260 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.54 | 88.54 | 88.54 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040434 | 0.040434 | 0.040434 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.20722 | 0.20722 | 0.20722 | 0.0 | 0.23 Other | | 0.02004 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188.00 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541190.0 ave 541190 max 541190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541190 Ave neighs/atom = 135.29750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.375773830664, Press = -0.568673096857214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17495.953 -17495.953 -17647.483 -17647.483 293.14516 293.14516 44094.46 44094.46 1120.678 1120.678 33000 -17493.969 -17493.969 -17645.848 -17645.848 293.81918 293.81918 44072.044 44072.044 2175.0192 2175.0192 Loop time of 88.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.474 hours/ns, 11.350 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.879 | 87.879 | 87.879 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 0.19 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187.00 ave 6187 max 6187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541254.0 ave 541254 max 541254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541254 Ave neighs/atom = 135.31350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.39847476787, Press = -0.0464190226832751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17493.969 -17493.969 -17645.848 -17645.848 293.81918 293.81918 44072.044 44072.044 2175.0192 2175.0192 34000 -17498.246 -17498.246 -17646.645 -17646.645 287.08697 287.08697 44069.776 44069.776 2141.5099 2141.5099 Loop time of 90.6003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.167 hours/ns, 11.037 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.373 | 90.373 | 90.373 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040225 | 0.040225 | 0.040225 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.18 Other | | 0.01941 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178.00 ave 6178 max 6178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541366.0 ave 541366 max 541366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541366 Ave neighs/atom = 135.34150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.359092147436, Press = 1.24522929287915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17498.246 -17498.246 -17646.645 -17646.645 287.08697 287.08697 44069.776 44069.776 2141.5099 2141.5099 35000 -17495.473 -17495.473 -17647.539 -17647.539 294.18242 294.18242 44101.516 44101.516 869.93842 869.93842 Loop time of 88.1696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.492 hours/ns, 11.342 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.942 | 87.942 | 87.942 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041156 | 0.041156 | 0.041156 | 0.0 | 0.05 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.19 Other | | 0.01942 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191.00 ave 6191 max 6191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541346.0 ave 541346 max 541346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541346 Ave neighs/atom = 135.33650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.321539565896, Press = 1.59559638282629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17495.473 -17495.473 -17647.539 -17647.539 294.18242 294.18242 44101.516 44101.516 869.93842 869.93842 36000 -17494.782 -17494.782 -17646.599 -17646.599 293.69913 293.69913 44118.543 44118.543 206.59689 206.59689 Loop time of 91.9336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.537 hours/ns, 10.877 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.668 | 91.668 | 91.668 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040092 | 0.040092 | 0.040092 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20644 | 0.20644 | 0.20644 | 0.0 | 0.22 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136.00 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541122.0 ave 541122 max 541122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541122 Ave neighs/atom = 135.28050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.249294401186, Press = 1.54750485521113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17494.782 -17494.782 -17646.599 -17646.599 293.69913 293.69913 44118.543 44118.543 206.59689 206.59689 37000 -17499.44 -17499.44 -17649.892 -17649.892 291.06104 291.06104 44131.17 44131.17 -741.69283 -741.69283 Loop time of 88.8203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.672 hours/ns, 11.259 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.594 | 88.594 | 88.594 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039924 | 0.039924 | 0.039924 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16698 | 0.16698 | 0.16698 | 0.0 | 0.19 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110.00 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541158.0 ave 541158 max 541158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541158 Ave neighs/atom = 135.28950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.226362687669, Press = 1.30574192202966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17499.44 -17499.44 -17649.892 -17649.892 291.06104 291.06104 44131.17 44131.17 -741.69283 -741.69283 38000 -17493.485 -17493.485 -17645.969 -17645.969 294.98976 294.98976 44160.735 44160.735 -1486.1841 -1486.1841 Loop time of 90.0893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.025 hours/ns, 11.100 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.84 | 89.84 | 89.84 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06122 | 0.06122 | 0.06122 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.19 Other | | 0.01936 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161.00 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541040.0 ave 541040 max 541040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541040 Ave neighs/atom = 135.26000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.25269571458, Press = 1.02345226196072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17493.485 -17493.485 -17645.969 -17645.969 294.98976 294.98976 44160.735 44160.735 -1486.1841 -1486.1841 39000 -17491.955 -17491.955 -17644.639 -17644.639 295.37809 295.37809 44198.865 44198.865 -2918.5033 -2918.5033 Loop time of 88.1991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.500 hours/ns, 11.338 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.96 | 87.96 | 87.96 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053124 | 0.053124 | 0.053124 | 0.0 | 0.06 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.19 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160.00 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540828.0 ave 540828 max 540828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540828 Ave neighs/atom = 135.20700 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44123.27771523 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0