# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.073291137814522*${_u_distance} variable latticeconst_converted equal 4.073291137814522*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07329113781452 Lattice spacing in x,y,z = 4.07329 4.07329 4.07329 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7329 40.7329 40.7329) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000738144 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_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 67582.8273956904 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67582.8273956904/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67582.8273956904/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67582.8273956904/(1*1*${_u_distance}) variable V0_metal equal 67582.8273956904/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67582.8273956904*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67582.8273956904 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11875.56 -11875.56 -12016.754 -12016.754 273.15 273.15 67582.827 67582.827 2231.4942 2231.4942 1000 -11723.682 -11723.682 -11868.561 -11868.561 280.27821 280.27821 68212.82 68212.82 828.17509 828.17509 Loop time of 38.3918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.664 hours/ns, 26.047 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 | 38.104 | 38.104 | 38.104 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090204 | 0.090204 | 0.090204 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17336 | 0.17336 | 0.17336 | 0.0 | 0.45 Other | | 0.02413 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 1.832e+06 ave 1.832e+06 max 1.832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832000 Ave neighs/atom = 458 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11723.682 -11723.682 -11868.561 -11868.561 280.27821 280.27821 68212.82 68212.82 828.17509 828.17509 2000 -11735.75 -11735.75 -11877.643 -11877.643 274.50217 274.50217 68201.718 68201.718 480.38185 480.38185 Loop time of 35.9299 on 1 procs for 1000 steps with 4000 atoms Performance: 2.405 ns/day, 9.981 hours/ns, 27.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.663 | 35.663 | 35.663 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082244 | 0.082244 | 0.082244 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.45 Other | | 0.02192 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13632 ave 13632 max 13632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8124e+06 ave 1.8124e+06 max 1.8124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812404 Ave neighs/atom = 453.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11735.75 -11735.75 -11877.643 -11877.643 274.50217 274.50217 68201.718 68201.718 480.38185 480.38185 3000 -11731.077 -11731.077 -11873.636 -11873.636 275.79029 275.79029 68231.524 68231.524 236.17225 236.17225 Loop time of 40.2018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.149 ns/day, 11.167 hours/ns, 24.875 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.907 | 39.907 | 39.907 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089188 | 0.089188 | 0.089188 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.18128 | 0.18128 | 0.18128 | 0.0 | 0.45 Other | | 0.02389 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13647 ave 13647 max 13647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81367e+06 ave 1.81367e+06 max 1.81367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813670 Ave neighs/atom = 453.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11731.077 -11731.077 -11873.636 -11873.636 275.79029 275.79029 68231.524 68231.524 236.17225 236.17225 4000 -11730.294 -11730.294 -11870.888 -11870.888 271.98856 271.98856 68257.289 68257.289 -39.5716 -39.5716 Loop time of 91.4326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.398 hours/ns, 10.937 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.822 | 90.822 | 90.822 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.17 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.41018 | 0.41018 | 0.41018 | 0.0 | 0.45 Other | | 0.04578 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13628 ave 13628 max 13628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81201e+06 ave 1.81201e+06 max 1.81201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812008 Ave neighs/atom = 453.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11730.294 -11730.294 -11870.888 -11870.888 271.98856 271.98856 68257.289 68257.289 -39.5716 -39.5716 5000 -11735.089 -11735.089 -11873.338 -11873.338 267.45223 267.45223 68254.555 68254.555 -140.70781 -140.70781 Loop time of 98.1042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.251 hours/ns, 10.193 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.394 | 97.394 | 97.394 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17415 | 0.17415 | 0.17415 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47924 | 0.47924 | 0.47924 | 0.0 | 0.49 Other | | 0.0569 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13591 ave 13591 max 13591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81169e+06 ave 1.81169e+06 max 1.81169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811690 Ave neighs/atom = 452.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.495211597942, Press = 108.712890153912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11735.089 -11735.089 -11873.338 -11873.338 267.45223 267.45223 68254.555 68254.555 -140.70781 -140.70781 6000 -11730.647 -11730.647 -11872.591 -11872.591 274.60038 274.60038 68275.66 68275.66 -358.03697 -358.03697 Loop time of 101.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.326 hours/ns, 9.807 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21523 | 0.21523 | 0.21523 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41184 | 0.41184 | 0.41184 | 0.0 | 0.40 Other | | 0.06951 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13636 ave 13636 max 13636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81241e+06 ave 1.81241e+06 max 1.81241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812406 Ave neighs/atom = 453.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.513644337462, Press = 8.31037240576368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11730.647 -11730.647 -11872.591 -11872.591 274.60038 274.60038 68275.66 68275.66 -358.03697 -358.03697 7000 -11732.356 -11732.356 -11873.088 -11873.088 272.25562 272.25562 68270.603 68270.603 -307.47542 -307.47542 Loop time of 111.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.110 hours/ns, 8.929 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.96 | 110.96 | 110.96 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26467 | 0.26467 | 0.26467 | 0.0 | 0.24 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.65854 | 0.65854 | 0.65854 | 0.0 | 0.59 Other | | 0.1118 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13655 ave 13655 max 13655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81145e+06 ave 1.81145e+06 max 1.81145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811446 Ave neighs/atom = 452.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.969001206547, Press = 11.7560178308794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11732.356 -11732.356 -11873.088 -11873.088 272.25562 272.25562 68270.603 68270.603 -307.47542 -307.47542 8000 -11730.697 -11730.697 -11870.537 -11870.537 270.52994 270.52994 68225.881 68225.881 464.49298 464.49298 Loop time of 113.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.498 hours/ns, 8.819 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.63 | 112.63 | 112.63 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18358 | 0.18358 | 0.18358 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.55139 | 0.55139 | 0.55139 | 0.0 | 0.49 Other | | 0.03077 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13625 ave 13625 max 13625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81149e+06 ave 1.81149e+06 max 1.81149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811490 Ave neighs/atom = 452.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.993298808631, Press = 13.2271537195249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11730.697 -11730.697 -11870.537 -11870.537 270.52994 270.52994 68225.881 68225.881 464.49298 464.49298 9000 -11735.56 -11735.56 -11875.567 -11875.567 270.85303 270.85303 68175.038 68175.038 954.29695 954.29695 Loop time of 104.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.112 hours/ns, 9.542 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.06 | 104.06 | 104.06 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23715 | 0.23715 | 0.23715 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47908 | 0.47908 | 0.47908 | 0.0 | 0.46 Other | | 0.03113 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13634 ave 13634 max 13634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81246e+06 ave 1.81246e+06 max 1.81246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812456 Ave neighs/atom = 453.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874089201391, Press = 5.00179502932493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11735.56 -11735.56 -11875.567 -11875.567 270.85303 270.85303 68175.038 68175.038 954.29695 954.29695 10000 -11728.715 -11728.715 -11872.744 -11872.744 278.63348 278.63348 68164.503 68164.503 1320.605 1320.605 Loop time of 99.1224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.534 hours/ns, 10.089 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.395 | 98.395 | 98.395 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25318 | 0.25318 | 0.25318 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42973 | 0.42973 | 0.42973 | 0.0 | 0.43 Other | | 0.04428 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13665 ave 13665 max 13665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81347e+06 ave 1.81347e+06 max 1.81347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813474 Ave neighs/atom = 453.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.847851796478, Press = -0.154704254949726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11728.715 -11728.715 -11872.744 -11872.744 278.63348 278.63348 68164.503 68164.503 1320.605 1320.605 11000 -11728.565 -11728.565 -11870.382 -11870.382 274.35455 274.35455 68245.083 68245.083 243.66111 243.66111 Loop time of 99.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.527 hours/ns, 10.091 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.278 | 98.278 | 98.278 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27876 | 0.27876 | 0.27876 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47507 | 0.47507 | 0.47507 | 0.0 | 0.48 Other | | 0.06366 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13609 ave 13609 max 13609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81393e+06 ave 1.81393e+06 max 1.81393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813928 Ave neighs/atom = 453.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.251128632978, Press = -2.6349882380103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11728.565 -11728.565 -11870.382 -11870.382 274.35455 274.35455 68245.083 68245.083 243.66111 243.66111 12000 -11730.055 -11730.055 -11873.05 -11873.05 276.63311 276.63311 68268.555 68268.555 -227.00351 -227.00351 Loop time of 115.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.151 hours/ns, 8.640 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.86 | 114.86 | 114.86 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52846 | 0.52846 | 0.52846 | 0.0 | 0.46 Other | | 0.1129 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13640 ave 13640 max 13640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8125e+06 ave 1.8125e+06 max 1.8125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812504 Ave neighs/atom = 453.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.154251862125, Press = -0.573628157515257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11730.055 -11730.055 -11873.05 -11873.05 276.63311 276.63311 68268.555 68268.555 -227.00351 -227.00351 13000 -11733.225 -11733.225 -11875.87 -11875.87 275.95754 275.95754 68281.028 68281.028 -592.80769 -592.80769 Loop time of 131.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.665 hours/ns, 7.576 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.03 | 131.03 | 131.03 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26325 | 0.26325 | 0.26325 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55411 | 0.55411 | 0.55411 | 0.0 | 0.42 Other | | 0.1415 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13685 ave 13685 max 13685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81224e+06 ave 1.81224e+06 max 1.81224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812240 Ave neighs/atom = 453.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.099606283891, Press = 0.916528070181421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11733.225 -11733.225 -11875.87 -11875.87 275.95754 275.95754 68281.028 68281.028 -592.80769 -592.80769 14000 -11730.069 -11730.069 -11872.642 -11872.642 275.81672 275.81672 68278.888 68278.888 -393.05966 -393.05966 Loop time of 109.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.550 hours/ns, 9.093 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.29 | 109.29 | 109.29 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19144 | 0.19144 | 0.19144 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42338 | 0.42338 | 0.42338 | 0.0 | 0.38 Other | | 0.07076 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13705 ave 13705 max 13705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81188e+06 ave 1.81188e+06 max 1.81188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811884 Ave neighs/atom = 452.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.072827824401, Press = 2.98706037032261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11730.069 -11730.069 -11872.642 -11872.642 275.81672 275.81672 68278.888 68278.888 -393.05966 -393.05966 15000 -11735.649 -11735.649 -11875.523 -11875.523 270.5962 270.5962 68215.782 68215.782 366.19277 366.19277 Loop time of 105.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.240 hours/ns, 9.500 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.36 | 104.36 | 104.36 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22602 | 0.22602 | 0.22602 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58928 | 0.58928 | 0.58928 | 0.0 | 0.56 Other | | 0.09245 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13649 ave 13649 max 13649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81143e+06 ave 1.81143e+06 max 1.81143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811430 Ave neighs/atom = 452.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.963428710151, Press = 5.84806273268439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11735.649 -11735.649 -11875.523 -11875.523 270.5962 270.5962 68215.782 68215.782 366.19277 366.19277 16000 -11728.624 -11728.624 -11872.074 -11872.074 277.51285 277.51285 68179.972 68179.972 1113.7714 1113.7714 Loop time of 98.1423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.262 hours/ns, 10.189 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.426 | 97.426 | 97.426 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25234 | 0.25234 | 0.25234 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37864 | 0.37864 | 0.37864 | 0.0 | 0.39 Other | | 0.08486 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13659 ave 13659 max 13659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81309e+06 ave 1.81309e+06 max 1.81309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813090 Ave neighs/atom = 453.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.889298203684, Press = 3.02600398946842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11728.624 -11728.624 -11872.074 -11872.074 277.51285 277.51285 68179.972 68179.972 1113.7714 1113.7714 17000 -11732.801 -11732.801 -11873.476 -11873.476 272.14441 272.14441 68163.253 68163.253 1274.0326 1274.0326 Loop time of 105.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.256 hours/ns, 9.495 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.4 | 104.4 | 104.4 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28478 | 0.28478 | 0.28478 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.56144 | 0.56144 | 0.56144 | 0.0 | 0.53 Other | | 0.07315 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13667 ave 13667 max 13667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81366e+06 ave 1.81366e+06 max 1.81366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813662 Ave neighs/atom = 453.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.969846689912, Press = 0.464944734214035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11732.801 -11732.801 -11873.476 -11873.476 272.14441 272.14441 68163.253 68163.253 1274.0326 1274.0326 18000 -11735.149 -11735.149 -11875.567 -11875.567 271.64911 271.64911 68219.376 68219.376 302.64431 302.64431 Loop time of 105.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.410 hours/ns, 9.445 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.17 | 105.17 | 105.17 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21853 | 0.21853 | 0.21853 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44332 | 0.44332 | 0.44332 | 0.0 | 0.42 Other | | 0.04359 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13663 ave 13663 max 13663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81401e+06 ave 1.81401e+06 max 1.81401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1814006 Ave neighs/atom = 453.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.027155793457, Press = -1.0860406463106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11735.149 -11735.149 -11875.567 -11875.567 271.64911 271.64911 68219.376 68219.376 302.64431 302.64431 19000 -11730.909 -11730.909 -11871.653 -11871.653 272.27905 272.27905 68277.236 68277.236 -341.55983 -341.55983 Loop time of 104.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.953 hours/ns, 9.594 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.41 | 103.41 | 103.41 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23363 | 0.23363 | 0.23363 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.52712 | 0.52712 | 0.52712 | 0.0 | 0.51 Other | | 0.05674 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13664 ave 13664 max 13664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81272e+06 ave 1.81272e+06 max 1.81272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812722 Ave neighs/atom = 453.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.916381601493, Press = -0.958585258203354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11730.909 -11730.909 -11871.653 -11871.653 272.27905 272.27905 68277.236 68277.236 -341.55983 -341.55983 20000 -11732.54 -11732.54 -11872.696 -11872.696 271.14047 271.14047 68312.733 68312.733 -932.37789 -932.37789 Loop time of 116.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.255 hours/ns, 8.612 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.39 | 115.39 | 115.39 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.49983 | 0.49983 | 0.49983 | 0.0 | 0.43 Other | | 0.0512 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13637 ave 13637 max 13637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81132e+06 ave 1.81132e+06 max 1.81132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811316 Ave neighs/atom = 452.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.932579245668, Press = 0.0846230525447612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11732.54 -11732.54 -11872.696 -11872.696 271.14047 271.14047 68312.733 68312.733 -932.37789 -932.37789 21000 -11733.055 -11733.055 -11874.021 -11874.021 272.70938 272.70938 68297.28 68297.28 -753.99091 -753.99091 Loop time of 124.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.458 hours/ns, 8.061 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.08 | 123.08 | 123.08 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30139 | 0.30139 | 0.30139 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.59945 | 0.59945 | 0.59945 | 0.0 | 0.48 Other | | 0.06477 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13684 ave 13684 max 13684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81094e+06 ave 1.81094e+06 max 1.81094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810944 Ave neighs/atom = 452.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.938790451602, Press = 1.18019195411339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11733.055 -11733.055 -11874.021 -11874.021 272.70938 272.70938 68297.28 68297.28 -753.99091 -753.99091 22000 -11733.322 -11733.322 -11872.324 -11872.324 268.90928 268.90928 68275.102 68275.102 -381.9387 -381.9387 Loop time of 103.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.770 hours/ns, 9.655 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.79 | 102.79 | 102.79 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18788 | 0.18788 | 0.18788 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44309 | 0.44309 | 0.44309 | 0.0 | 0.43 Other | | 0.1485 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13651 ave 13651 max 13651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81137e+06 ave 1.81137e+06 max 1.81137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811372 Ave neighs/atom = 452.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985165653841, Press = 2.79760398428423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11733.322 -11733.322 -11872.324 -11872.324 268.90928 268.90928 68275.102 68275.102 -381.9387 -381.9387 23000 -11729.71 -11729.71 -11871.752 -11871.752 274.78883 274.78883 68201.178 68201.178 822.88418 822.88418 Loop time of 117.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.620 hours/ns, 8.516 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.38 | 116.38 | 116.38 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26998 | 0.26998 | 0.26998 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6574 | 0.6574 | 0.6574 | 0.0 | 0.56 Other | | 0.1212 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13651 ave 13651 max 13651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81149e+06 ave 1.81149e+06 max 1.81149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811486 Ave neighs/atom = 452.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.006493068708, Press = 2.68955533824823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11729.71 -11729.71 -11871.752 -11871.752 274.78883 274.78883 68201.178 68201.178 822.88418 822.88418 24000 -11738.037 -11738.037 -11876.477 -11876.477 267.82126 267.82126 68177.252 68177.252 850.57952 850.57952 Loop time of 117.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.774 hours/ns, 8.476 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.26 | 117.26 | 117.26 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.13 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.44236 | 0.44236 | 0.44236 | 0.0 | 0.37 Other | | 0.127 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13683 ave 13683 max 13683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81312e+06 ave 1.81312e+06 max 1.81312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813116 Ave neighs/atom = 453.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.96248107343, Press = 1.18193798929628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11738.037 -11738.037 -11876.477 -11876.477 267.82126 267.82126 68177.252 68177.252 850.57952 850.57952 25000 -11730.743 -11730.743 -11874.011 -11874.011 277.16029 277.16029 68212.586 68212.586 533.54966 533.54966 Loop time of 113.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.594 hours/ns, 8.792 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.94 | 112.94 | 112.94 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2958 | 0.2958 | 0.2958 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4535 | 0.4535 | 0.4535 | 0.0 | 0.40 Other | | 0.04353 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13733 ave 13733 max 13733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81423e+06 ave 1.81423e+06 max 1.81423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1814234 Ave neighs/atom = 453.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.912831097244, Press = 0.158055181536606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11730.743 -11730.743 -11874.011 -11874.011 277.16029 277.16029 68212.586 68212.586 533.54966 533.54966 26000 -11736.449 -11736.449 -11876.871 -11876.871 271.65666 271.65666 68205.645 68205.645 427.99012 427.99012 Loop time of 127.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.507 hours/ns, 7.823 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.79 | 126.79 | 126.79 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30858 | 0.30858 | 0.30858 | 0.0 | 0.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.56406 | 0.56406 | 0.56406 | 0.0 | 0.44 Other | | 0.1595 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13693 ave 13693 max 13693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81323e+06 ave 1.81323e+06 max 1.81323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813234 Ave neighs/atom = 453.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.845543354493, Press = 0.0667863610660144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11736.449 -11736.449 -11876.871 -11876.871 271.65666 271.65666 68205.645 68205.645 427.99012 427.99012 27000 -11731.262 -11731.262 -11876.051 -11876.051 280.10425 280.10425 68268.96 68268.96 -372.74246 -372.74246 Loop time of 110.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.591 hours/ns, 9.080 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.33 | 109.33 | 109.33 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2833 | 0.2833 | 0.2833 | 0.0 | 0.26 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.46292 | 0.46292 | 0.46292 | 0.0 | 0.42 Other | | 0.05622 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13711 ave 13711 max 13711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81358e+06 ave 1.81358e+06 max 1.81358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813576 Ave neighs/atom = 453.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.779203542856, Press = -0.984320225703383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11731.262 -11731.262 -11876.051 -11876.051 280.10425 280.10425 68268.96 68268.96 -372.74246 -372.74246 28000 -11735.602 -11735.602 -11873.395 -11873.395 266.57008 266.57008 68303.714 68303.714 -882.73972 -882.73972 Loop time of 105.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.222 hours/ns, 9.506 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.41 | 104.41 | 104.41 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26703 | 0.26703 | 0.26703 | 0.0 | 0.25 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.41599 | 0.41599 | 0.41599 | 0.0 | 0.40 Other | | 0.1052 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13641 ave 13641 max 13641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.812e+06 ave 1.812e+06 max 1.812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811998 Ave neighs/atom = 453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.790712490916, Press = -0.674385347088616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11735.602 -11735.602 -11873.395 -11873.395 266.57008 266.57008 68303.714 68303.714 -882.73972 -882.73972 29000 -11728.576 -11728.576 -11870.942 -11870.942 275.41671 275.41671 68321.418 68321.418 -906.02684 -906.02684 Loop time of 95.2361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.454 hours/ns, 10.500 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.551 | 94.551 | 94.551 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18876 | 0.18876 | 0.18876 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45175 | 0.45175 | 0.45175 | 0.0 | 0.47 Other | | 0.04455 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13663 ave 13663 max 13663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81145e+06 ave 1.81145e+06 max 1.81145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811452 Ave neighs/atom = 452.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.863347787821, Press = 0.413383038055259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11728.576 -11728.576 -11870.942 -11870.942 275.41671 275.41671 68321.418 68321.418 -906.02684 -906.02684 30000 -11733.221 -11733.221 -11875.844 -11875.844 275.91352 275.91352 68247.162 68247.162 -107.40496 -107.40496 Loop time of 103.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.850 hours/ns, 9.628 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103 | 103 | 103 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26117 | 0.26117 | 0.26117 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.55811 | 0.55811 | 0.55811 | 0.0 | 0.54 Other | | 0.03981 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13652 ave 13652 max 13652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81077e+06 ave 1.81077e+06 max 1.81077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810768 Ave neighs/atom = 452.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.871123914726, Press = 1.25846413250248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11733.221 -11733.221 -11875.844 -11875.844 275.91352 275.91352 68247.162 68247.162 -107.40496 -107.40496 31000 -11732.38 -11732.38 -11874.274 -11874.274 274.50341 274.50341 68182.139 68182.139 954.13664 954.13664 Loop time of 88.9229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.701 hours/ns, 11.246 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.315 | 88.315 | 88.315 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2228 | 0.2228 | 0.2228 | 0.0 | 0.25 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.3532 | 0.3532 | 0.3532 | 0.0 | 0.40 Other | | 0.03222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13651 ave 13651 max 13651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81264e+06 ave 1.81264e+06 max 1.81264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812644 Ave neighs/atom = 453.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.850523138763, Press = 0.89570357350816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11732.38 -11732.38 -11874.274 -11874.274 274.50341 274.50341 68182.139 68182.139 954.13664 954.13664 32000 -11733.747 -11733.747 -11873.904 -11873.904 271.14277 271.14277 68179.471 68179.471 981.08244 981.08244 Loop time of 94.0918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.137 hours/ns, 10.628 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.38 | 93.38 | 93.38 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21917 | 0.21917 | 0.21917 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42396 | 0.42396 | 0.42396 | 0.0 | 0.45 Other | | 0.06873 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13657 ave 13657 max 13657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81383e+06 ave 1.81383e+06 max 1.81383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813834 Ave neighs/atom = 453.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.82628681252, Press = 0.235742011370703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11733.747 -11733.747 -11873.904 -11873.904 271.14277 271.14277 68179.471 68179.471 981.08244 981.08244 33000 -11729.327 -11729.327 -11872.499 -11872.499 276.97592 276.97592 68222.447 68222.447 462.08919 462.08919 Loop time of 95.8811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.634 hours/ns, 10.430 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.113 | 95.113 | 95.113 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31044 | 0.31044 | 0.31044 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42425 | 0.42425 | 0.42425 | 0.0 | 0.44 Other | | 0.03306 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13631 ave 13631 max 13631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81354e+06 ave 1.81354e+06 max 1.81354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813542 Ave neighs/atom = 453.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.805756454591, Press = -0.17691943649325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11729.327 -11729.327 -11872.499 -11872.499 276.97592 276.97592 68222.447 68222.447 462.08919 462.08919 34000 -11733.654 -11733.654 -11873.899 -11873.899 271.31357 271.31357 68221.373 68221.373 348.10076 348.10076 Loop time of 92.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.798 hours/ns, 10.767 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.301 | 92.301 | 92.301 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20949 | 0.20949 | 0.20949 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.28819 | 0.28819 | 0.28819 | 0.0 | 0.31 Other | | 0.07528 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13685 ave 13685 max 13685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81256e+06 ave 1.81256e+06 max 1.81256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812560 Ave neighs/atom = 453.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.774023676773, Press = -0.248309574503913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11733.654 -11733.654 -11873.899 -11873.899 271.31357 271.31357 68221.373 68221.373 348.10076 348.10076 35000 -11729.732 -11729.732 -11868.142 -11868.142 267.76515 267.76515 68249.289 68249.289 210.42925 210.42925 Loop time of 88.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.514 hours/ns, 11.332 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.52 | 87.52 | 87.52 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19521 | 0.19521 | 0.19521 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.49988 | 0.49988 | 0.49988 | 0.0 | 0.57 Other | | 0.03366 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13643 ave 13643 max 13643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81263e+06 ave 1.81263e+06 max 1.81263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812632 Ave neighs/atom = 453.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.730717956782, Press = -0.209658724461508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11729.732 -11729.732 -11868.142 -11868.142 267.76515 267.76515 68249.289 68249.289 210.42925 210.42925 36000 -11734.167 -11734.167 -11873.997 -11873.997 270.51124 270.51124 68248.307 68248.307 -72.860487 -72.860487 Loop time of 89.2917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.803 hours/ns, 11.199 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.565 | 88.565 | 88.565 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19122 | 0.19122 | 0.19122 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48873 | 0.48873 | 0.48873 | 0.0 | 0.55 Other | | 0.04683 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13640 ave 13640 max 13640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81206e+06 ave 1.81206e+06 max 1.81206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812064 Ave neighs/atom = 453.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.786575554685, Press = -0.410861814311653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11734.167 -11734.167 -11873.997 -11873.997 270.51124 270.51124 68248.307 68248.307 -72.860487 -72.860487 37000 -11727.975 -11727.975 -11872.037 -11872.037 278.69751 278.69751 68347.783 68347.783 -1376.8603 -1376.8603 Loop time of 77.2535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.459 hours/ns, 12.944 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.755 | 76.755 | 76.755 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.31837 | 0.31837 | 0.31837 | 0.0 | 0.41 Other | | 0.0334 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13690 ave 13690 max 13690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81214e+06 ave 1.81214e+06 max 1.81214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812142 Ave neighs/atom = 453.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.803229020693, Press = -0.887692709025297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11727.975 -11727.975 -11872.037 -11872.037 278.69751 278.69751 68347.783 68347.783 -1376.8603 -1376.8603 38000 -11733.949 -11733.949 -11873.061 -11873.061 269.12197 269.12197 68348.06 68348.06 -1501.3528 -1501.3528 Loop time of 82.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.941 hours/ns, 12.108 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.916 | 81.916 | 81.916 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19424 | 0.19424 | 0.19424 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.39291 | 0.39291 | 0.39291 | 0.0 | 0.48 Other | | 0.08433 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13592 ave 13592 max 13592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80984e+06 ave 1.80984e+06 max 1.80984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1809844 Ave neighs/atom = 452.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.850706766666, Press = 0.389174929835203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11733.949 -11733.949 -11873.061 -11873.061 269.12197 269.12197 68348.06 68348.06 -1501.3528 -1501.3528 39000 -11730.638 -11730.638 -11876.164 -11876.164 281.53031 281.53031 68297.998 68297.998 -832.43287 -832.43287 Loop time of 72.3958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.110 hours/ns, 13.813 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.882 | 71.882 | 71.882 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17337 | 0.17337 | 0.17337 | 0.0 | 0.24 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.29805 | 0.29805 | 0.29805 | 0.0 | 0.41 Other | | 0.04195 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13539 ave 13539 max 13539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81005e+06 ave 1.81005e+06 max 1.81005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810050 Ave neighs/atom = 452.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.877690231732, Press = 0.435041556539788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11730.638 -11730.638 -11876.164 -11876.164 281.53031 281.53031 68297.998 68297.998 -832.43287 -832.43287 40000 -11733.878 -11733.878 -11875.156 -11875.156 273.3131 273.3131 68282.477 68282.477 -601.03948 -601.03948 Loop time of 77.8747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.632 hours/ns, 12.841 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.32 | 77.32 | 77.32 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20068 | 0.20068 | 0.20068 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32143 | 0.32143 | 0.32143 | 0.0 | 0.41 Other | | 0.03257 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13632 ave 13632 max 13632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8114e+06 ave 1.8114e+06 max 1.8114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811404 Ave neighs/atom = 452.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909192491649, Press = 0.424727504809701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11733.878 -11733.878 -11875.156 -11875.156 273.3131 273.3131 68282.477 68282.477 -601.03948 -601.03948 41000 -11731.297 -11731.297 -11874.686 -11874.686 277.39624 277.39624 68279.416 68279.416 -508.4573 -508.4573 Loop time of 77.9642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.657 hours/ns, 12.826 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.253 | 77.253 | 77.253 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19773 | 0.19773 | 0.19773 | 0.0 | 0.25 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.44938 | 0.44938 | 0.44938 | 0.0 | 0.58 Other | | 0.06416 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13605 ave 13605 max 13605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8119e+06 ave 1.8119e+06 max 1.8119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811904 Ave neighs/atom = 452.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.925343740557, Press = 1.0338814504073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11731.297 -11731.297 -11874.686 -11874.686 277.39624 277.39624 68279.416 68279.416 -508.4573 -508.4573 42000 -11734.383 -11734.383 -11875.337 -11875.337 272.68378 272.68378 68223.47 68223.47 259.26667 259.26667 Loop time of 77.696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.582 hours/ns, 12.871 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.159 | 77.159 | 77.159 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17908 | 0.17908 | 0.17908 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32587 | 0.32587 | 0.32587 | 0.0 | 0.42 Other | | 0.03156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13684 ave 13684 max 13684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81154e+06 ave 1.81154e+06 max 1.81154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811544 Ave neighs/atom = 452.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.943783995934, Press = 1.07377728277397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11734.383 -11734.383 -11875.337 -11875.337 272.68378 272.68378 68223.47 68223.47 259.26667 259.26667 43000 -11730.628 -11730.628 -11871.744 -11871.744 272.9996 272.9996 68174.456 68174.456 1203.9452 1203.9452 Loop time of 67.0772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.633 hours/ns, 14.908 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.531 | 66.531 | 66.531 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33184 | 0.33184 | 0.33184 | 0.0 | 0.49 Other | | 0.04337 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13692 ave 13692 max 13692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81289e+06 ave 1.81289e+06 max 1.81289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812886 Ave neighs/atom = 453.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.980078148216, Press = 0.651683706502093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11730.628 -11730.628 -11871.744 -11871.744 272.9996 272.9996 68174.456 68174.456 1203.9452 1203.9452 44000 -11735.477 -11735.477 -11876.054 -11876.054 271.95685 271.95685 68183.659 68183.659 824.50193 824.50193 Loop time of 70.7012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.639 hours/ns, 14.144 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.165 | 70.165 | 70.165 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31574 | 0.31574 | 0.31574 | 0.0 | 0.45 Other | | 0.07913 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13679 ave 13679 max 13679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81389e+06 ave 1.81389e+06 max 1.81389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813886 Ave neighs/atom = 453.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 68248.5379106081 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0