# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.075408697128296*${_u_distance} variable latticeconst_converted equal 4.075408697128296*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0754086971283 Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000786066 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67688.2839308043 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*1*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67688.2839308043*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67688.2839308043 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.667 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11748.669 -11748.669 -11900.202 -11900.202 293.15 293.15 67688.284 67688.284 2391.1669 2391.1669 1000 -11584.726 -11584.726 -11741.934 -11741.934 304.12937 304.12937 68592.49 68592.49 -1128.6952 -1128.6952 Loop time of 46.5418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.928 hours/ns, 21.486 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.902 | 45.902 | 45.902 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.4166 | 0.4166 | 0.4166 | 0.0 | 0.90 Other | | 0.06873 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11584.726 -11584.726 -11741.934 -11741.934 304.12937 304.12937 68592.49 68592.49 -1128.6952 -1128.6952 2000 -11598.65 -11598.65 -11752.877 -11752.877 298.36248 298.36248 68476.035 68476.035 -82.499141 -82.499141 Loop time of 48.2938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.415 hours/ns, 20.707 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.674 | 47.674 | 47.674 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.26 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.42179 | 0.42179 | 0.42179 | 0.0 | 0.87 Other | | 0.07214 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27667e+06 ave 1.27667e+06 max 1.27667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276672 Ave neighs/atom = 319.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11598.65 -11598.65 -11752.877 -11752.877 298.36248 298.36248 68476.035 68476.035 -82.499141 -82.499141 3000 -11592.237 -11592.237 -11745.622 -11745.622 296.73342 296.73342 68528.215 68528.215 -434.44987 -434.44987 Loop time of 40.3355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.204 hours/ns, 24.792 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.944 | 39.944 | 39.944 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094063 | 0.094063 | 0.094063 | 0.0 | 0.23 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.26787 | 0.26787 | 0.26787 | 0.0 | 0.66 Other | | 0.02973 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277804 Ave neighs/atom = 319.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11592.237 -11592.237 -11745.622 -11745.622 296.73342 296.73342 68528.215 68528.215 -434.44987 -434.44987 4000 -11593.83 -11593.83 -11743.253 -11743.253 289.06873 289.06873 68536.316 68536.316 -539.40871 -539.40871 Loop time of 41.3334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.482 hours/ns, 24.193 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.848 | 40.848 | 40.848 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.33 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.29377 | 0.29377 | 0.29377 | 0.0 | 0.71 Other | | 0.05655 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27673e+06 ave 1.27673e+06 max 1.27673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276726 Ave neighs/atom = 319.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11593.83 -11593.83 -11743.253 -11743.253 289.06873 289.06873 68536.316 68536.316 -539.40871 -539.40871 5000 -11596.37 -11596.37 -11747.144 -11747.144 291.68244 291.68244 68403.684 68403.684 1234.7752 1234.7752 Loop time of 40.4185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.227 hours/ns, 24.741 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.961 | 39.961 | 39.961 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3074 | 0.3074 | 0.3074 | 0.0 | 0.76 Other | | 0.03009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27663e+06 ave 1.27663e+06 max 1.27663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276634 Ave neighs/atom = 319.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.916948735866, Press = -98.7666934094985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11596.37 -11596.37 -11747.144 -11747.144 291.68244 291.68244 68403.684 68403.684 1234.7752 1234.7752 6000 -11593.376 -11593.376 -11745.072 -11745.072 293.46721 293.46721 68579.107 68579.107 -1161.7753 -1161.7753 Loop time of 42.6113 on 1 procs for 1000 steps with 4000 atoms Performance: 2.028 ns/day, 11.836 hours/ns, 23.468 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.196 | 42.196 | 42.196 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.2643 | 0.2643 | 0.2643 | 0.0 | 0.62 Other | | 0.02949 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27731e+06 ave 1.27731e+06 max 1.27731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277312 Ave neighs/atom = 319.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.490614529414, Press = -27.93969189925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11593.376 -11593.376 -11745.072 -11745.072 293.46721 293.46721 68579.107 68579.107 -1161.7753 -1161.7753 7000 -11594.872 -11594.872 -11746.191 -11746.191 292.73663 292.73663 68461.912 68461.912 467.98915 467.98915 Loop time of 37.9769 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.549 hours/ns, 26.332 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.575 | 37.575 | 37.575 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091887 | 0.091887 | 0.091887 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28075 | 0.28075 | 0.28075 | 0.0 | 0.74 Other | | 0.0292 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27701e+06 ave 1.27701e+06 max 1.27701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277008 Ave neighs/atom = 319.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042295997049, Press = 11.8909330498777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11594.872 -11594.872 -11746.191 -11746.191 292.73663 292.73663 68461.912 68461.912 467.98915 467.98915 8000 -11591.777 -11591.777 -11746.266 -11746.266 298.86897 298.86897 68488.557 68488.557 111.25031 111.25031 Loop time of 39.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.049 hours/ns, 25.140 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.366 | 39.366 | 39.366 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10753 | 0.10753 | 0.10753 | 0.0 | 0.27 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.26082 | 0.26082 | 0.26082 | 0.0 | 0.66 Other | | 0.04326 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27722e+06 ave 1.27722e+06 max 1.27722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277220 Ave neighs/atom = 319.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.765498732593, Press = -9.70165480554124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11591.777 -11591.777 -11746.266 -11746.266 298.86897 298.86897 68488.557 68488.557 111.25031 111.25031 9000 -11599.103 -11599.103 -11745.848 -11745.848 283.88685 283.88685 68503.494 68503.494 -208.32637 -208.32637 Loop time of 51.5476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.319 hours/ns, 19.400 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.99 | 50.99 | 50.99 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36876 | 0.36876 | 0.36876 | 0.0 | 0.72 Other | | 0.05377 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27703e+06 ave 1.27703e+06 max 1.27703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277032 Ave neighs/atom = 319.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.628447888482, Press = 2.15600069367083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11599.103 -11599.103 -11745.848 -11745.848 283.88685 283.88685 68503.494 68503.494 -208.32637 -208.32637 10000 -11595.391 -11595.391 -11747.331 -11747.331 293.93795 293.93795 68444.581 68444.581 664.98373 664.98373 Loop time of 50.7089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.086 hours/ns, 19.720 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.085 | 50.085 | 50.085 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.43402 | 0.43402 | 0.43402 | 0.0 | 0.86 Other | | 0.02979 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27723e+06 ave 1.27723e+06 max 1.27723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277232 Ave neighs/atom = 319.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.648633487986, Press = -4.00149798510834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11595.391 -11595.391 -11747.331 -11747.331 293.93795 293.93795 68444.581 68444.581 664.98373 664.98373 11000 -11597.798 -11597.798 -11746.446 -11746.446 287.56959 287.56959 68572.854 68572.854 -1210.6567 -1210.6567 Loop time of 50.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.124 hours/ns, 19.667 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.215 | 50.215 | 50.215 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4136 | 0.4136 | 0.4136 | 0.0 | 0.81 Other | | 0.09713 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277436 Ave neighs/atom = 319.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.673475233714, Press = -2.55730446198246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11597.798 -11597.798 -11746.446 -11746.446 287.56959 287.56959 68572.854 68572.854 -1210.6567 -1210.6567 12000 -11591.832 -11591.832 -11743.666 -11743.666 293.73396 293.73396 68420.53 68420.53 1236.7113 1236.7113 Loop time of 40.8481 on 1 procs for 1000 steps with 4000 atoms Performance: 2.115 ns/day, 11.347 hours/ns, 24.481 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.355 | 40.355 | 40.355 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15581 | 0.15581 | 0.15581 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.307 | 0.307 | 0.307 | 0.0 | 0.75 Other | | 0.03003 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2769e+06 ave 1.2769e+06 max 1.2769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276900 Ave neighs/atom = 319.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.644246588809, Press = 3.61394303708299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11591.832 -11591.832 -11743.666 -11743.666 293.73396 293.73396 68420.53 68420.53 1236.7113 1236.7113 13000 -11597.179 -11597.179 -11748 -11748 291.77324 291.77324 68478.48 68478.48 118.79148 118.79148 Loop time of 44.9342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.482 hours/ns, 22.255 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.372 | 44.372 | 44.372 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19135 | 0.19135 | 0.19135 | 0.0 | 0.43 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.3275 | 0.3275 | 0.3275 | 0.0 | 0.73 Other | | 0.04301 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27725e+06 ave 1.27725e+06 max 1.27725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277248 Ave neighs/atom = 319.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822713984234, Press = -5.72148113468571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11597.179 -11597.179 -11748 -11748 291.77324 291.77324 68478.48 68478.48 118.79148 118.79148 14000 -11595.116 -11595.116 -11746.733 -11746.733 293.31323 293.31323 68544.596 68544.596 -781.49517 -781.49517 Loop time of 39.5645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.990 hours/ns, 25.275 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.092 | 39.092 | 39.092 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13218 | 0.13218 | 0.13218 | 0.0 | 0.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.30996 | 0.30996 | 0.30996 | 0.0 | 0.78 Other | | 0.03001 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2775e+06 ave 1.2775e+06 max 1.2775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277496 Ave neighs/atom = 319.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.897469130131, Press = 0.286005030975824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11595.116 -11595.116 -11746.733 -11746.733 293.31323 293.31323 68544.596 68544.596 -781.49517 -781.49517 15000 -11594.962 -11594.962 -11745.278 -11745.278 290.79547 290.79547 68458.544 68458.544 528.79821 528.79821 Loop time of 41.7097 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.586 hours/ns, 23.975 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.255 | 41.255 | 41.255 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30129 | 0.30129 | 0.30129 | 0.0 | 0.72 Other | | 0.04499 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27686e+06 ave 1.27686e+06 max 1.27686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276858 Ave neighs/atom = 319.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.730599471106, Press = 0.74391276225613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11594.962 -11594.962 -11745.278 -11745.278 290.79547 290.79547 68458.544 68458.544 528.79821 528.79821 16000 -11600.563 -11600.563 -11746.106 -11746.106 281.56406 281.56406 68504.272 68504.272 -244.63658 -244.63658 Loop time of 39.9251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.164 ns/day, 11.090 hours/ns, 25.047 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.474 | 39.474 | 39.474 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28611 | 0.28611 | 0.28611 | 0.0 | 0.72 Other | | 0.04025 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27721e+06 ave 1.27721e+06 max 1.27721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277214 Ave neighs/atom = 319.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.713530431271, Press = -2.78722300383792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11600.563 -11600.563 -11746.106 -11746.106 281.56406 281.56406 68504.272 68504.272 -244.63658 -244.63658 17000 -11593.645 -11593.645 -11744.887 -11744.887 292.58665 292.58665 68518.778 68518.778 -323.96887 -323.96887 Loop time of 47.555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.210 hours/ns, 21.028 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.027 | 47.027 | 47.027 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15909 | 0.15909 | 0.15909 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33931 | 0.33931 | 0.33931 | 0.0 | 0.71 Other | | 0.02955 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27737e+06 ave 1.27737e+06 max 1.27737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277368 Ave neighs/atom = 319.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.62613381504, Press = 2.09438262075906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11593.645 -11593.645 -11744.887 -11744.887 292.58665 292.58665 68518.778 68518.778 -323.96887 -323.96887 18000 -11597.755 -11597.755 -11750.143 -11750.143 294.80514 294.80514 68405.609 68405.609 1061.2468 1061.2468 Loop time of 49.5572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.766 hours/ns, 20.179 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.92 | 48.92 | 48.92 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13707 | 0.13707 | 0.13707 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.43911 | 0.43911 | 0.43911 | 0.0 | 0.89 Other | | 0.06081 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27709e+06 ave 1.27709e+06 max 1.27709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277094 Ave neighs/atom = 319.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.603025724901, Press = -2.98258411793591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11597.755 -11597.755 -11750.143 -11750.143 294.80514 294.80514 68405.609 68405.609 1061.2468 1061.2468 19000 -11593.41 -11593.41 -11743.321 -11743.321 290.01259 290.01259 68560.63 68560.63 -838.04543 -838.04543 Loop time of 47.854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.293 hours/ns, 20.897 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.364 | 47.364 | 47.364 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.31 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29865 | 0.29865 | 0.29865 | 0.0 | 0.62 Other | | 0.04242 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27747e+06 ave 1.27747e+06 max 1.27747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277474 Ave neighs/atom = 319.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.513757028196, Press = -0.822547367138815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11593.41 -11593.41 -11743.321 -11743.321 290.01259 290.01259 68560.63 68560.63 -838.04543 -838.04543 20000 -11597.124 -11597.124 -11747.39 -11747.39 290.69823 290.69823 68477.007 68477.007 172.8871 172.8871 Loop time of 43.0595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.961 hours/ns, 23.224 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.536 | 42.536 | 42.536 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.37 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.32209 | 0.32209 | 0.32209 | 0.0 | 0.75 Other | | 0.04232 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27676e+06 ave 1.27676e+06 max 1.27676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276764 Ave neighs/atom = 319.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.473636044438, Press = 0.544493454794603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11597.124 -11597.124 -11747.39 -11747.39 290.69823 290.69823 68477.007 68477.007 172.8871 172.8871 21000 -11589.384 -11589.384 -11744.528 -11744.528 300.13707 300.13707 68489.022 68489.022 205.21221 205.21221 Loop time of 44.5133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.365 hours/ns, 22.465 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.97 | 43.97 | 43.97 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.39319 | 0.39319 | 0.39319 | 0.0 | 0.88 Other | | 0.04312 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27693e+06 ave 1.27693e+06 max 1.27693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276928 Ave neighs/atom = 319.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.51607244565, Press = -0.83107008794969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11589.384 -11589.384 -11744.528 -11744.528 300.13707 300.13707 68489.022 68489.022 205.21221 205.21221 22000 -11597.352 -11597.352 -11749.495 -11749.495 294.3306 294.3306 68542.905 68542.905 -894.44764 -894.44764 Loop time of 42.9467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.012 ns/day, 11.930 hours/ns, 23.285 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.412 | 42.412 | 42.412 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36151 | 0.36151 | 0.36151 | 0.0 | 0.84 Other | | 0.02968 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27674e+06 ave 1.27674e+06 max 1.27674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276736 Ave neighs/atom = 319.184 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.645778834703, Press = -0.145921092456164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11597.352 -11597.352 -11749.495 -11749.495 294.3306 294.3306 68542.905 68542.905 -894.44764 -894.44764 23000 -11591.402 -11591.402 -11744.263 -11744.263 295.71874 295.71874 68406.88 68406.88 1385.2144 1385.2144 Loop time of 50.1073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.919 hours/ns, 19.957 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.471 | 49.471 | 49.471 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18194 | 0.18194 | 0.18194 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40667 | 0.40667 | 0.40667 | 0.0 | 0.81 Other | | 0.04773 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27703e+06 ave 1.27703e+06 max 1.27703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277028 Ave neighs/atom = 319.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.731480298695, Press = 0.69088246972816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11591.402 -11591.402 -11744.263 -11744.263 295.71874 295.71874 68406.88 68406.88 1385.2144 1385.2144 24000 -11599.619 -11599.619 -11749.088 -11749.088 289.1574 289.1574 68503.26 68503.26 -329.86621 -329.86621 Loop time of 44.2139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.282 hours/ns, 22.617 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.65 | 43.65 | 43.65 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18446 | 0.18446 | 0.18446 | 0.0 | 0.42 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34925 | 0.34925 | 0.34925 | 0.0 | 0.79 Other | | 0.03012 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27725e+06 ave 1.27725e+06 max 1.27725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277254 Ave neighs/atom = 319.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.730606304443, Press = -2.54166888140113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11599.619 -11599.619 -11749.088 -11749.088 289.1574 289.1574 68503.26 68503.26 -329.86621 -329.86621 25000 -11594.275 -11594.275 -11747.464 -11747.464 296.3543 296.3543 68529.5 68529.5 -573.90974 -573.90974 Loop time of 44.014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.963 ns/day, 12.226 hours/ns, 22.720 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.483 | 43.483 | 43.483 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.33 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.35669 | 0.35669 | 0.35669 | 0.0 | 0.81 Other | | 0.03075 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27697e+06 ave 1.27697e+06 max 1.27697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276968 Ave neighs/atom = 319.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.701477749762, Press = 0.701907599351511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11594.275 -11594.275 -11747.464 -11747.464 296.3543 296.3543 68529.5 68529.5 -573.90974 -573.90974 26000 -11593.696 -11593.696 -11746.858 -11746.858 296.30152 296.30152 68450.784 68450.784 621.97296 621.97296 Loop time of 36.6227 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.173 hours/ns, 27.305 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.211 | 36.211 | 36.211 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27488 | 0.27488 | 0.27488 | 0.0 | 0.75 Other | | 0.02981 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27703e+06 ave 1.27703e+06 max 1.27703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277028 Ave neighs/atom = 319.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.782854217537, Press = -0.550857602655343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11593.696 -11593.696 -11746.858 -11746.858 296.30152 296.30152 68450.784 68450.784 621.97296 621.97296 27000 -11594.758 -11594.758 -11747.719 -11747.719 295.91444 295.91444 68523.679 68523.679 -483.3233 -483.3233 Loop time of 33.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.599 ns/day, 9.233 hours/ns, 30.085 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.868 | 32.868 | 32.868 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23382 | 0.23382 | 0.23382 | 0.0 | 0.70 Other | | 0.02987 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27735e+06 ave 1.27735e+06 max 1.27735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277354 Ave neighs/atom = 319.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.804552415924, Press = -1.73632554561611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11594.758 -11594.758 -11747.719 -11747.719 295.91444 295.91444 68523.679 68523.679 -483.3233 -483.3233 28000 -11596.138 -11596.138 -11747.912 -11747.912 293.61677 293.61677 68540.25 68540.25 -752.41396 -752.41396 Loop time of 32.3477 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.985 hours/ns, 30.914 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.99 | 31.99 | 31.99 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093725 | 0.093725 | 0.093725 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23394 | 0.23394 | 0.23394 | 0.0 | 0.72 Other | | 0.03002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27715e+06 ave 1.27715e+06 max 1.27715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277152 Ave neighs/atom = 319.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842386667395, Press = 2.00491703588485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11596.138 -11596.138 -11747.912 -11747.912 293.61677 293.61677 68540.25 68540.25 -752.41396 -752.41396 29000 -11591.074 -11591.074 -11747.442 -11747.442 302.50509 302.50509 68428.364 68428.364 961.15062 961.15062 Loop time of 34.4625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.573 hours/ns, 29.017 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.055 | 34.055 | 34.055 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 0.31 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27058 | 0.27058 | 0.27058 | 0.0 | 0.79 Other | | 0.03023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27702e+06 ave 1.27702e+06 max 1.27702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277020 Ave neighs/atom = 319.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.848735550121, Press = -1.00058848636651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11591.074 -11591.074 -11747.442 -11747.442 302.50509 302.50509 68428.364 68428.364 961.15062 961.15062 30000 -11599.125 -11599.125 -11748.96 -11748.96 289.86596 289.86596 68538.606 68538.606 -825.97808 -825.97808 Loop time of 31.9326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.706 ns/day, 8.870 hours/ns, 31.316 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.579 | 31.579 | 31.579 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093002 | 0.093002 | 0.093002 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23117 | 0.23117 | 0.23117 | 0.0 | 0.72 Other | | 0.02954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27746e+06 ave 1.27746e+06 max 1.27746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277464 Ave neighs/atom = 319.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.860513368722, Press = -0.416773811728141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11599.125 -11599.125 -11748.96 -11748.96 289.86596 289.86596 68538.606 68538.606 -825.97808 -825.97808 31000 -11592.961 -11592.961 -11745.498 -11745.498 295.09309 295.09309 68475.027 68475.027 322.9968 322.9968 Loop time of 32.68 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.078 hours/ns, 30.600 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.308 | 32.308 | 32.308 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094005 | 0.094005 | 0.094005 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24818 | 0.24818 | 0.24818 | 0.0 | 0.76 Other | | 0.03 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27726e+06 ave 1.27726e+06 max 1.27726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277260 Ave neighs/atom = 319.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.83297536648, Press = 0.21615345382324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11592.961 -11592.961 -11745.498 -11745.498 295.09309 295.09309 68475.027 68475.027 322.9968 322.9968 32000 -11598.309 -11598.309 -11748.925 -11748.925 291.37773 291.37773 68472.806 68472.806 152.10357 152.10357 Loop time of 33.1326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.608 ns/day, 9.203 hours/ns, 30.182 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.775 | 32.775 | 32.775 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093286 | 0.093286 | 0.093286 | 0.0 | 0.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23472 | 0.23472 | 0.23472 | 0.0 | 0.71 Other | | 0.0296 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27721e+06 ave 1.27721e+06 max 1.27721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277206 Ave neighs/atom = 319.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.775537657934, Press = -1.22976465980888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11598.309 -11598.309 -11748.925 -11748.925 291.37773 291.37773 68472.806 68472.806 152.10357 152.10357 33000 -11592.64 -11592.64 -11744.24 -11744.24 293.28147 293.28147 68605.809 68605.809 -1529.0694 -1529.0694 Loop time of 31.5614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.738 ns/day, 8.767 hours/ns, 31.684 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.209 | 31.209 | 31.209 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092103 | 0.092103 | 0.092103 | 0.0 | 0.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23118 | 0.23118 | 0.23118 | 0.0 | 0.73 Other | | 0.0294 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27733e+06 ave 1.27733e+06 max 1.27733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277326 Ave neighs/atom = 319.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.747830553134, Press = 0.390730507355454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11592.64 -11592.64 -11744.24 -11744.24 293.28147 293.28147 68605.809 68605.809 -1529.0694 -1529.0694 34000 -11587.647 -11587.647 -11744.941 -11744.941 304.29614 304.29614 68355.472 68355.472 2147.0674 2147.0674 Loop time of 31.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.628 hours/ns, 32.195 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.711 | 30.711 | 30.711 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091404 | 0.091404 | 0.091404 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22921 | 0.22921 | 0.22921 | 0.0 | 0.74 Other | | 0.02928 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27628e+06 ave 1.27628e+06 max 1.27628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276278 Ave neighs/atom = 319.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.782029586304, Press = 0.644496508942077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11587.647 -11587.647 -11744.941 -11744.941 304.29614 304.29614 68355.472 68355.472 2147.0674 2147.0674 35000 -11597.582 -11597.582 -11747.551 -11747.551 290.12648 290.12648 68523.29 68523.29 -527.32431 -527.32431 Loop time of 31.635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.611 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.278 | 31.278 | 31.278 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092797 | 0.092797 | 0.092797 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23475 | 0.23475 | 0.23475 | 0.0 | 0.74 Other | | 0.02978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27716e+06 ave 1.27716e+06 max 1.27716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277158 Ave neighs/atom = 319.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854155339031, Press = -0.82046813260325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11597.582 -11597.582 -11747.551 -11747.551 290.12648 290.12648 68523.29 68523.29 -527.32431 -527.32431 36000 -11590.981 -11590.981 -11744.22 -11744.22 296.45179 296.45179 68517.757 68517.757 -211.38437 -211.38437 Loop time of 31.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.779 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.109 | 31.109 | 31.109 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092721 | 0.092721 | 0.092721 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23586 | 0.23586 | 0.23586 | 0.0 | 0.75 Other | | 0.02949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277132 Ave neighs/atom = 319.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.877267431307, Press = 0.474156484958164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11590.981 -11590.981 -11744.22 -11744.22 296.45179 296.45179 68517.757 68517.757 -211.38437 -211.38437 37000 -11597.301 -11597.301 -11748.073 -11748.073 291.67862 291.67862 68427.138 68427.138 829.56075 829.56075 Loop time of 30.8339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.565 hours/ns, 32.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.482 | 30.482 | 30.482 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091402 | 0.091402 | 0.091402 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23112 | 0.23112 | 0.23112 | 0.0 | 0.75 Other | | 0.02966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27689e+06 ave 1.27689e+06 max 1.27689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276892 Ave neighs/atom = 319.223 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.872513277736, Press = -0.0129816372030812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11597.301 -11597.301 -11748.073 -11748.073 291.67862 291.67862 68427.138 68427.138 829.56075 829.56075 38000 -11594.354 -11594.354 -11746.748 -11746.748 294.81648 294.81648 68576.224 68576.224 -1219.0777 -1219.0777 Loop time of 31.4819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.745 hours/ns, 31.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.126 | 31.126 | 31.126 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092553 | 0.092553 | 0.092553 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23351 | 0.23351 | 0.23351 | 0.0 | 0.74 Other | | 0.02993 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27731e+06 ave 1.27731e+06 max 1.27731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277312 Ave neighs/atom = 319.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878556071806, Press = -0.83418617496053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11594.354 -11594.354 -11746.748 -11746.748 294.81648 294.81648 68576.224 68576.224 -1219.0777 -1219.0777 39000 -11596.796 -11596.796 -11747.044 -11747.044 290.66491 290.66491 68460.239 68460.239 418.70682 418.70682 Loop time of 31.0531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.692 | 30.692 | 30.692 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091614 | 0.091614 | 0.091614 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23993 | 0.23993 | 0.23993 | 0.0 | 0.77 Other | | 0.02955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276492 Ave neighs/atom = 319.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869691387742, Press = 1.21429912623952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11596.796 -11596.796 -11747.044 -11747.044 290.66491 290.66491 68460.239 68460.239 418.70682 418.70682 40000 -11598.039 -11598.039 -11745.805 -11745.805 285.86202 285.86202 68436.423 68436.423 777.7494 777.7494 Loop time of 30.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.532 hours/ns, 32.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.365 | 30.365 | 30.365 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091684 | 0.091684 | 0.091684 | 0.0 | 0.30 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.22914 | 0.22914 | 0.22914 | 0.0 | 0.75 Other | | 0.02905 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27679e+06 ave 1.27679e+06 max 1.27679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276790 Ave neighs/atom = 319.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.804450334388, Press = -0.62193952168258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11598.039 -11598.039 -11745.805 -11745.805 285.86202 285.86202 68436.423 68436.423 777.7494 777.7494 41000 -11592.678 -11592.678 -11747.62 -11747.62 299.74548 299.74548 68563.556 68563.556 -1052.8678 -1052.8678 Loop time of 31.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.711 ns/day, 8.852 hours/ns, 31.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.506 | 31.506 | 31.506 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093757 | 0.093757 | 0.093757 | 0.0 | 0.29 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.2364 | 0.2364 | 0.2364 | 0.0 | 0.74 Other | | 0.03004 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27696e+06 ave 1.27696e+06 max 1.27696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276962 Ave neighs/atom = 319.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.789355369146, Press = -0.345275882975985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11592.678 -11592.678 -11747.62 -11747.62 299.74548 299.74548 68563.556 68563.556 -1052.8678 -1052.8678 42000 -11593.962 -11593.962 -11747.566 -11747.566 297.15749 297.15749 68439.706 68439.706 715.41826 715.41826 Loop time of 30.9392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.594 hours/ns, 32.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.588 | 30.588 | 30.588 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091636 | 0.091636 | 0.091636 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23058 | 0.23058 | 0.23058 | 0.0 | 0.75 Other | | 0.0293 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27639e+06 ave 1.27639e+06 max 1.27639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276392 Ave neighs/atom = 319.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.777050355165, Press = 0.356083459304265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11593.962 -11593.962 -11747.566 -11747.566 297.15749 297.15749 68439.706 68439.706 715.41826 715.41826 43000 -11596.212 -11596.212 -11744.389 -11744.389 286.65737 286.65737 68486.476 68486.476 141.41905 141.41905 Loop time of 30.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.625 | 30.625 | 30.625 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091508 | 0.091508 | 0.091508 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23086 | 0.23086 | 0.23086 | 0.0 | 0.75 Other | | 0.02951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27722e+06 ave 1.27722e+06 max 1.27722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277224 Ave neighs/atom = 319.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810498327014, Press = -0.869578084093842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11596.212 -11596.212 -11744.389 -11744.389 286.65737 286.65737 68486.476 68486.476 141.41905 141.41905 44000 -11589.247 -11589.247 -11743.09 -11743.09 297.61887 297.61887 68535.665 68535.665 -390.76567 -390.76567 Loop time of 31.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.313 | 31.313 | 31.313 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093366 | 0.093366 | 0.093366 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23471 | 0.23471 | 0.23471 | 0.0 | 0.74 Other | | 0.03001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2772e+06 ave 1.2772e+06 max 1.2772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277200 Ave neighs/atom = 319.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.855982413083, Press = 0.3810048183055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11589.247 -11589.247 -11743.09 -11743.09 297.61887 297.61887 68535.665 68535.665 -390.76567 -390.76567 45000 -11596.346 -11596.346 -11746.371 -11746.371 290.23184 290.23184 68461.4 68461.4 443.72753 443.72753 Loop time of 31.2111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.858 | 30.858 | 30.858 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09169 | 0.09169 | 0.09169 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 0.74 Other | | 0.02944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27699e+06 ave 1.27699e+06 max 1.27699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276992 Ave neighs/atom = 319.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899885966372, Press = -0.207911952639789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11596.346 -11596.346 -11746.371 -11746.371 290.23184 290.23184 68461.4 68461.4 443.72753 443.72753 46000 -11592.727 -11592.727 -11744.233 -11744.233 293.09868 293.09868 68542.723 68542.723 -610.63127 -610.63127 Loop time of 31.5302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.173 | 31.173 | 31.173 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094425 | 0.094425 | 0.094425 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23338 | 0.23338 | 0.23338 | 0.0 | 0.74 Other | | 0.02968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277126 Ave neighs/atom = 319.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914921285468, Press = -0.0952084680271291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11592.727 -11592.727 -11744.233 -11744.233 293.09868 293.09868 68542.723 68542.723 -610.63127 -610.63127 47000 -11598.173 -11598.173 -11747.287 -11747.287 288.47194 288.47194 68452.576 68452.576 499.96114 499.96114 Loop time of 31.4832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.745 hours/ns, 31.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.129 | 31.129 | 31.129 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092408 | 0.092408 | 0.092408 | 0.0 | 0.29 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23263 | 0.23263 | 0.23263 | 0.0 | 0.74 Other | | 0.02959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27664e+06 ave 1.27664e+06 max 1.27664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276640 Ave neighs/atom = 319.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.907070916609, Press = 0.103763258354789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11598.173 -11598.173 -11747.287 -11747.287 288.47194 288.47194 68452.576 68452.576 499.96114 499.96114 48000 -11593.303 -11593.303 -11744.673 -11744.673 292.83467 292.83467 68476.003 68476.003 331.5162 331.5162 Loop time of 31.4075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.751 ns/day, 8.724 hours/ns, 31.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.051 | 31.051 | 31.051 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092668 | 0.092668 | 0.092668 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23371 | 0.23371 | 0.23371 | 0.0 | 0.74 Other | | 0.02992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27723e+06 ave 1.27723e+06 max 1.27723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277234 Ave neighs/atom = 319.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887374320287, Press = -0.654949286783138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11593.303 -11593.303 -11744.673 -11744.673 292.83467 292.83467 68476.003 68476.003 331.5162 331.5162 49000 -11592.844 -11592.844 -11746.051 -11746.051 296.3893 296.3893 68609.204 68609.204 -1644.8699 -1644.8699 Loop time of 31.3254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.701 hours/ns, 31.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.971 | 30.971 | 30.971 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092258 | 0.092258 | 0.092258 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23205 | 0.23205 | 0.23205 | 0.0 | 0.74 Other | | 0.02964 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27708e+06 ave 1.27708e+06 max 1.27708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277080 Ave neighs/atom = 319.27 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863348517528, Press = 0.635246242117297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11592.844 -11592.844 -11746.051 -11746.051 296.3893 296.3893 68609.204 68609.204 -1644.8699 -1644.8699 50000 -11593.79 -11593.79 -11744.455 -11744.455 291.47181 291.47181 68398.424 68398.424 1455.493 1455.493 Loop time of 31.6557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.729 ns/day, 8.793 hours/ns, 31.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.294 | 31.294 | 31.294 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093077 | 0.093077 | 0.093077 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23831 | 0.23831 | 0.23831 | 0.0 | 0.75 Other | | 0.02994 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27675e+06 ave 1.27675e+06 max 1.27675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276754 Ave neighs/atom = 319.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.867048564979, Press = 0.18922088875458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11593.79 -11593.79 -11744.455 -11744.455 291.47181 291.47181 68398.424 68398.424 1455.493 1455.493 51000 -11597.879 -11597.879 -11746.818 -11746.818 288.13297 288.13297 68529.537 68529.537 -584.15903 -584.15903 Loop time of 31.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.708 hours/ns, 31.899 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.994 | 30.994 | 30.994 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092689 | 0.092689 | 0.092689 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23336 | 0.23336 | 0.23336 | 0.0 | 0.74 Other | | 0.02938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27745e+06 ave 1.27745e+06 max 1.27745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277448 Ave neighs/atom = 319.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863640568345, Press = -0.632958802040537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11597.879 -11597.879 -11746.818 -11746.818 288.13297 288.13297 68529.537 68529.537 -584.15903 -584.15903 52000 -11588.561 -11588.561 -11742.666 -11742.666 298.12704 298.12704 68485.66 68485.66 349.18504 349.18504 Loop time of 31.328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.920 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.972 | 30.972 | 30.972 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09302 | 0.09302 | 0.09302 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23362 | 0.23362 | 0.23362 | 0.0 | 0.75 Other | | 0.02967 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27716e+06 ave 1.27716e+06 max 1.27716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277164 Ave neighs/atom = 319.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.904421713261, Press = 0.240306262738258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11588.561 -11588.561 -11742.666 -11742.666 298.12704 298.12704 68485.66 68485.66 349.18504 349.18504 53000 -11598.527 -11598.527 -11748.116 -11748.116 289.38884 289.38884 68455.24 68455.24 424.24724 424.24724 Loop time of 31.144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.651 hours/ns, 32.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.79 | 30.79 | 30.79 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092182 | 0.092182 | 0.092182 | 0.0 | 0.30 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.23212 | 0.23212 | 0.23212 | 0.0 | 0.75 Other | | 0.02966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27699e+06 ave 1.27699e+06 max 1.27699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276992 Ave neighs/atom = 319.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915546191625, Press = -0.529166724254849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11598.527 -11598.527 -11748.116 -11748.116 289.38884 289.38884 68455.24 68455.24 424.24724 424.24724 54000 -11592.503 -11592.503 -11745.774 -11745.774 296.5126 296.5126 68588.106 68588.106 -1334.0427 -1334.0427 Loop time of 31.8378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.479 | 31.479 | 31.479 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093562 | 0.093562 | 0.093562 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23472 | 0.23472 | 0.23472 | 0.0 | 0.74 Other | | 0.03002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27728e+06 ave 1.27728e+06 max 1.27728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277280 Ave neighs/atom = 319.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.916695563997, Press = -0.0911971441800148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11592.503 -11592.503 -11745.774 -11745.774 296.5126 296.5126 68588.106 68588.106 -1334.0427 -1334.0427 55000 -11596.94 -11596.94 -11754.607 -11754.607 305.01727 305.01727 68428.796 68428.796 560.46687 560.46687 Loop time of 31.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.629 hours/ns, 32.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.708 | 30.708 | 30.708 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092839 | 0.092839 | 0.092839 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23254 | 0.23254 | 0.23254 | 0.0 | 0.75 Other | | 0.02914 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27692e+06 ave 1.27692e+06 max 1.27692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276916 Ave neighs/atom = 319.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.916818111334, Press = 0.311955851537278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11596.94 -11596.94 -11754.607 -11754.607 305.01727 305.01727 68428.796 68428.796 560.46687 560.46687 56000 -11596.397 -11596.397 -11746.548 -11746.548 290.47586 290.47586 68489.979 68489.979 15.160024 15.160024 Loop time of 31.7257 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.368 | 31.368 | 31.368 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092978 | 0.092978 | 0.092978 | 0.0 | 0.29 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23519 | 0.23519 | 0.23519 | 0.0 | 0.74 Other | | 0.02979 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27779e+06 ave 1.27779e+06 max 1.27779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277794 Ave neighs/atom = 319.449 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942937699992, Press = -0.337859547271423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11596.397 -11596.397 -11746.548 -11746.548 290.47586 290.47586 68489.979 68489.979 15.160024 15.160024 57000 -11593.007 -11593.007 -11748.454 -11748.454 300.72203 300.72203 68528.684 68528.684 -555.27469 -555.27469 Loop time of 31.4547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.098 | 31.098 | 31.098 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09266 | 0.09266 | 0.09266 | 0.0 | 0.29 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.23409 | 0.23409 | 0.23409 | 0.0 | 0.74 Other | | 0.02976 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27749e+06 ave 1.27749e+06 max 1.27749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277486 Ave neighs/atom = 319.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 68493.078653028 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0