# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5226424932479863*${_u_distance} variable latticeconst_converted equal 3.5226424932479863*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52264249324799 Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00100398 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43712.5064015288 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*1*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43712.5064015288*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43712.5064015288 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16800.516 -16800.516 -16962.387 -16962.387 313.15 313.15 43712.506 43712.506 3955.2878 3955.2878 1000 -16628.303 -16628.303 -16798.225 -16798.225 328.72543 328.72543 44042.174 44042.174 2197.2245 2197.2245 Loop time of 98.7768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.438 hours/ns, 10.124 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.289 | 98.289 | 98.289 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.28897 | 0.28897 | 0.28897 | 0.0 | 0.29 Other | | 0.03241 | | | 0.03 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: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16628.303 -16628.303 -16798.225 -16798.225 328.72543 328.72543 44042.174 44042.174 2197.2245 2197.2245 2000 -16638.826 -16638.826 -16801.848 -16801.848 315.37656 315.37656 44072.811 44072.811 510.73085 510.73085 Loop time of 91.9252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.535 hours/ns, 10.878 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.42 | 91.42 | 91.42 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1715 | 0.1715 | 0.1715 | 0.0 | 0.19 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.30202 | 0.30202 | 0.30202 | 0.0 | 0.33 Other | | 0.03179 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47496e+06 ave 2.47496e+06 max 2.47496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474962 Ave neighs/atom = 618.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16638.826 -16638.826 -16801.848 -16801.848 315.37656 315.37656 44072.811 44072.811 510.73085 510.73085 3000 -16635.966 -16635.966 -16799.73 -16799.73 316.81342 316.81342 44098.172 44098.172 -364.88727 -364.88727 Loop time of 91.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.518 hours/ns, 10.886 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.349 | 91.349 | 91.349 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.19 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.31336 | 0.31336 | 0.31336 | 0.0 | 0.34 Other | | 0.03161 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4739e+06 ave 2.4739e+06 max 2.4739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473900 Ave neighs/atom = 618.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16635.966 -16635.966 -16799.73 -16799.73 316.81342 316.81342 44098.172 44098.172 -364.88727 -364.88727 4000 -16635.361 -16635.361 -16800.668 -16800.668 319.7985 319.7985 44110.31 44110.31 -908.51617 -908.51617 Loop time of 98.0448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.235 hours/ns, 10.199 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.47 | 97.47 | 97.47 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.16 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.37312 | 0.37312 | 0.37312 | 0.0 | 0.38 Other | | 0.04268 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47278e+06 ave 2.47278e+06 max 2.47278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472784 Ave neighs/atom = 618.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16635.361 -16635.361 -16800.668 -16800.668 319.7985 319.7985 44110.31 44110.31 -908.51617 -908.51617 5000 -16637.141 -16637.141 -16797.353 -16797.353 309.94254 309.94254 44122.201 44122.201 -1299.133 -1299.133 Loop time of 98.4268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.341 hours/ns, 10.160 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.969 | 97.969 | 97.969 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1775 | 0.1775 | 0.1775 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22769 | 0.22769 | 0.22769 | 0.0 | 0.23 Other | | 0.05242 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4729e+06 ave 2.4729e+06 max 2.4729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472904 Ave neighs/atom = 618.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.066830402003, Press = -204.498636378037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16637.141 -16637.141 -16797.353 -16797.353 309.94254 309.94254 44122.201 44122.201 -1299.133 -1299.133 6000 -16635.424 -16635.424 -16798.16 -16798.16 314.823 314.823 44135.292 44135.292 -1803.7715 -1803.7715 Loop time of 99.0042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.501 hours/ns, 10.101 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.55 | 98.55 | 98.55 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.16 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.24165 | 0.24165 | 0.24165 | 0.0 | 0.24 Other | | 0.05137 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47203e+06 ave 2.47203e+06 max 2.47203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472034 Ave neighs/atom = 618.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.007177459328, Press = -13.9594921074049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16635.424 -16635.424 -16798.16 -16798.16 314.823 314.823 44135.292 44135.292 -1803.7715 -1803.7715 7000 -16637.778 -16637.778 -16798.253 -16798.253 310.45004 310.45004 44140.968 44140.968 -2128.1173 -2128.1173 Loop time of 88.9745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.715 hours/ns, 11.239 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.497 | 88.497 | 88.497 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29356 | 0.29356 | 0.29356 | 0.0 | 0.33 Other | | 0.0313 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47134e+06 ave 2.47134e+06 max 2.47134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2471344 Ave neighs/atom = 617.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.11293649594, Press = -0.365463262222745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16637.778 -16637.778 -16798.253 -16798.253 310.45004 310.45004 44140.968 44140.968 -2128.1173 -2128.1173 8000 -16631.491 -16631.491 -16797.179 -16797.179 320.53384 320.53384 44163.283 44163.283 -2812.9476 -2812.9476 Loop time of 91.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.347 hours/ns, 10.959 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.735 | 90.735 | 90.735 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1578 | 0.1578 | 0.1578 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3107 | 0.3107 | 0.3107 | 0.0 | 0.34 Other | | 0.04692 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47087e+06 ave 2.47087e+06 max 2.47087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2470868 Ave neighs/atom = 617.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.318162062409, Press = 11.9849942719763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16631.491 -16631.491 -16797.179 -16797.179 320.53384 320.53384 44163.283 44163.283 -2812.9476 -2812.9476 9000 -16636.416 -16636.416 -16796.966 -16796.966 310.59403 310.59403 44120.9 44120.9 -1185.139 -1185.139 Loop time of 93.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.091 hours/ns, 10.647 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.455 | 93.455 | 93.455 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14395 | 0.14395 | 0.14395 | 0.0 | 0.15 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.27001 | 0.27001 | 0.27001 | 0.0 | 0.29 Other | | 0.0572 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47039e+06 ave 2.47039e+06 max 2.47039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2470394 Ave neighs/atom = 617.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.511204694626, Press = 10.6282383058173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16636.416 -16636.416 -16796.966 -16796.966 310.59403 310.59403 44120.9 44120.9 -1185.139 -1185.139 10000 -16632.412 -16632.412 -16796.531 -16796.531 317.49834 317.49834 44097.309 44097.309 -109.86054 -109.86054 Loop time of 87.9985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.444 hours/ns, 11.364 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.507 | 87.507 | 87.507 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30427 | 0.30427 | 0.30427 | 0.0 | 0.35 Other | | 0.04451 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47226e+06 ave 2.47226e+06 max 2.47226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472258 Ave neighs/atom = 618.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.506458473306, Press = 5.17917499788935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16632.412 -16632.412 -16796.531 -16796.531 317.49834 317.49834 44097.309 44097.309 -109.86054 -109.86054 11000 -16638.066 -16638.066 -16796.532 -16796.532 306.56249 306.56249 44082.653 44082.653 372.82038 372.82038 Loop time of 97.8073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.169 hours/ns, 10.224 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.33 | 97.33 | 97.33 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.12 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32364 | 0.32364 | 0.32364 | 0.0 | 0.33 Other | | 0.03153 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47268e+06 ave 2.47268e+06 max 2.47268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472678 Ave neighs/atom = 618.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.441849959938, Press = 3.49456792928669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16638.066 -16638.066 -16796.532 -16796.532 306.56249 306.56249 44082.653 44082.653 372.82038 372.82038 12000 -16633.289 -16633.289 -16793.774 -16793.774 310.46915 310.46915 44076.671 44076.671 866.87355 866.87355 Loop time of 88.1055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.474 hours/ns, 11.350 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.628 | 87.628 | 87.628 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2937 | 0.2937 | 0.2937 | 0.0 | 0.33 Other | | 0.03187 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47365e+06 ave 2.47365e+06 max 2.47365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473648 Ave neighs/atom = 618.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.358092022996, Press = 2.35074436738933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16633.289 -16633.289 -16793.774 -16793.774 310.46915 310.46915 44076.671 44076.671 866.87355 866.87355 13000 -16639.645 -16639.645 -16800.155 -16800.155 310.51657 310.51657 44025.373 44025.373 2523.3259 2523.3259 Loop time of 88.6129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.615 hours/ns, 11.285 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.112 | 88.112 | 88.112 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.15 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2961 | 0.2961 | 0.2961 | 0.0 | 0.33 Other | | 0.07094 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47339e+06 ave 2.47339e+06 max 2.47339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473390 Ave neighs/atom = 618.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.403865979438, Press = 2.07071375321341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16639.645 -16639.645 -16800.155 -16800.155 310.51657 310.51657 44025.373 44025.373 2523.3259 2523.3259 14000 -16634.997 -16634.997 -16797.567 -16797.567 314.50294 314.50294 44029.351 44029.351 2638.525 2638.525 Loop time of 82.212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.837 hours/ns, 12.164 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.818 | 81.818 | 81.818 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24863 | 0.24863 | 0.24863 | 0.0 | 0.30 Other | | 0.03143 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47567e+06 ave 2.47567e+06 max 2.47567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475672 Ave neighs/atom = 618.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.310708293595, Press = -1.93520511488778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16634.997 -16634.997 -16797.567 -16797.567 314.50294 314.50294 44029.351 44029.351 2638.525 2638.525 15000 -16642.002 -16642.002 -16800.689 -16800.689 306.99025 306.99025 44051.962 44051.962 1351.5619 1351.5619 Loop time of 86.3881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 23.997 hours/ns, 11.576 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.915 | 85.915 | 85.915 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 0.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 0.36 Other | | 0.03121 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47496e+06 ave 2.47496e+06 max 2.47496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474956 Ave neighs/atom = 618.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212376281727, Press = -2.65418098100054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16642.002 -16642.002 -16800.689 -16800.689 306.99025 306.99025 44051.962 44051.962 1351.5619 1351.5619 16000 -16635.615 -16635.615 -16799.013 -16799.013 316.10486 316.10486 44078.539 44078.539 480.50058 480.50058 Loop time of 98.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.324 hours/ns, 10.166 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.846 | 97.846 | 97.846 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3261 | 0.3261 | 0.3261 | 0.0 | 0.33 Other | | 0.03152 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47459e+06 ave 2.47459e+06 max 2.47459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474590 Ave neighs/atom = 618.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.126496081603, Press = -2.65912963019655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16635.615 -16635.615 -16799.013 -16799.013 316.10486 316.10486 44078.539 44078.539 480.50058 480.50058 17000 -16638.599 -16638.599 -16800.329 -16800.329 312.87629 312.87629 44083.116 44083.116 150.70475 150.70475 Loop time of 81.7354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.704 hours/ns, 12.235 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.327 | 81.327 | 81.327 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26191 | 0.26191 | 0.26191 | 0.0 | 0.32 Other | | 0.03159 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47346e+06 ave 2.47346e+06 max 2.47346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473456 Ave neighs/atom = 618.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9454001238, Press = -1.85017961140649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16638.599 -16638.599 -16800.329 -16800.329 312.87629 312.87629 44083.116 44083.116 150.70475 150.70475 18000 -16638.81 -16638.81 -16798.771 -16798.771 309.45357 309.45357 44098.273 44098.273 -366.34877 -366.34877 Loop time of 79.0736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.965 hours/ns, 12.646 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.657 | 78.657 | 78.657 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25765 | 0.25765 | 0.25765 | 0.0 | 0.33 Other | | 0.04493 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47329e+06 ave 2.47329e+06 max 2.47329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473290 Ave neighs/atom = 618.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.996396676852, Press = -2.13709341248695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16638.81 -16638.81 -16798.771 -16798.771 309.45357 309.45357 44098.273 44098.273 -366.34877 -366.34877 19000 -16633.616 -16633.616 -16797.651 -16797.651 317.33864 317.33864 44120.236 44120.236 -1136.5571 -1136.5571 Loop time of 77.8352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.621 hours/ns, 12.848 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.398 | 77.398 | 77.398 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29108 | 0.29108 | 0.29108 | 0.0 | 0.37 Other | | 0.03172 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47265e+06 ave 2.47265e+06 max 2.47265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472652 Ave neighs/atom = 618.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.116543396759, Press = -2.16314931602644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16633.616 -16633.616 -16797.651 -16797.651 317.33864 317.33864 44120.236 44120.236 -1136.5571 -1136.5571 20000 -16638.047 -16638.047 -16797.653 -16797.653 308.76865 308.76865 44150.23 44150.23 -2481.7682 -2481.7682 Loop time of 78.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.868 hours/ns, 12.702 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.291 | 78.291 | 78.291 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27809 | 0.27809 | 0.27809 | 0.0 | 0.35 Other | | 0.04437 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47174e+06 ave 2.47174e+06 max 2.47174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2471744 Ave neighs/atom = 617.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.157533367183, Press = -1.62755854208679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16638.047 -16638.047 -16797.653 -16797.653 308.76865 308.76865 44150.23 44150.23 -2481.7682 -2481.7682 21000 -16631.475 -16631.475 -16794.718 -16794.718 315.80569 315.80569 44166.953 44166.953 -2875.1049 -2875.1049 Loop time of 86.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.145 hours/ns, 11.505 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.444 | 86.444 | 86.444 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29564 | 0.29564 | 0.29564 | 0.0 | 0.34 Other | | 0.03155 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4709e+06 ave 2.4709e+06 max 2.4709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2470898 Ave neighs/atom = 617.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.257016122958, Press = 0.530495095937855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16631.475 -16631.475 -16794.718 -16794.718 315.80569 315.80569 44166.953 44166.953 -2875.1049 -2875.1049 22000 -16637.963 -16637.963 -16800.331 -16800.331 314.11335 314.11335 44118.881 44118.881 -1296.1662 -1296.1662 Loop time of 83.5014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.195 hours/ns, 11.976 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.068 | 83.068 | 83.068 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13166 | 0.13166 | 0.13166 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27033 | 0.27033 | 0.27033 | 0.0 | 0.32 Other | | 0.03126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47001e+06 ave 2.47001e+06 max 2.47001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2470012 Ave neighs/atom = 617.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.361181497808, Press = 1.48351225579012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16637.963 -16637.963 -16800.331 -16800.331 314.11335 314.11335 44118.881 44118.881 -1296.1662 -1296.1662 23000 -16630.096 -16630.096 -16795.932 -16795.932 320.82143 320.82143 44108.4 44108.4 -469.12533 -469.12533 Loop time of 85.6419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.789 hours/ns, 11.677 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.168 | 85.168 | 85.168 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.15 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30406 | 0.30406 | 0.30406 | 0.0 | 0.36 Other | | 0.04327 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47208e+06 ave 2.47208e+06 max 2.47208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472076 Ave neighs/atom = 618.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.390919259463, Press = 1.70613343089029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16630.096 -16630.096 -16795.932 -16795.932 320.82143 320.82143 44108.4 44108.4 -469.12533 -469.12533 24000 -16638.895 -16638.895 -16796.311 -16796.311 304.53153 304.53153 44090.912 44090.912 30.372304 30.372304 Loop time of 81.2997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.583 hours/ns, 12.300 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.845 | 80.845 | 80.845 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26945 | 0.26945 | 0.26945 | 0.0 | 0.33 Other | | 0.03997 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47207e+06 ave 2.47207e+06 max 2.47207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472068 Ave neighs/atom = 618.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.460447999311, Press = 1.77232507204675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16638.895 -16638.895 -16796.311 -16796.311 304.53153 304.53153 44090.912 44090.912 30.372304 30.372304 25000 -16635.041 -16635.041 -16798.389 -16798.389 316.00668 316.00668 44075.834 44075.834 642.70164 642.70164 Loop time of 72.7754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.215 hours/ns, 13.741 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.378 | 72.378 | 72.378 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12745 | 0.12745 | 0.12745 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 0.32 Other | | 0.0386 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47302e+06 ave 2.47302e+06 max 2.47302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473018 Ave neighs/atom = 618.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.452364856659, Press = 1.98863375973728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16635.041 -16635.041 -16798.389 -16798.389 316.00668 316.00668 44075.834 44075.834 642.70164 642.70164 26000 -16639.162 -16639.162 -16797.65 -16797.65 306.60601 306.60601 44042.96 44042.96 1939.6325 1939.6325 Loop time of 77.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.427 hours/ns, 12.964 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.686 | 76.686 | 76.686 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29124 | 0.29124 | 0.29124 | 0.0 | 0.38 Other | | 0.04471 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4736e+06 ave 2.4736e+06 max 2.4736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473604 Ave neighs/atom = 618.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.405207167398, Press = 1.96191426657784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16639.162 -16639.162 -16797.65 -16797.65 306.60601 306.60601 44042.96 44042.96 1939.6325 1939.6325 27000 -16636.963 -16636.963 -16798.245 -16798.245 312.01241 312.01241 44027.679 44027.679 2594.5366 2594.5366 Loop time of 86.3867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 23.996 hours/ns, 11.576 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.905 | 85.905 | 85.905 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27692 | 0.27692 | 0.27692 | 0.0 | 0.32 Other | | 0.06567 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47461e+06 ave 2.47461e+06 max 2.47461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474606 Ave neighs/atom = 618.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.289940777306, Press = 1.14287093300926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16636.963 -16636.963 -16798.245 -16798.245 312.01241 312.01241 44027.679 44027.679 2594.5366 2594.5366 28000 -16632.9 -16632.9 -16796.254 -16796.254 316.02045 316.02045 44013.521 44013.521 3377.9214 3377.9214 Loop time of 81.6221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.673 hours/ns, 12.252 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.154 | 81.154 | 81.154 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17481 | 0.17481 | 0.17481 | 0.0 | 0.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.26136 | 0.26136 | 0.26136 | 0.0 | 0.32 Other | | 0.03171 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47557e+06 ave 2.47557e+06 max 2.47557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475574 Ave neighs/atom = 618.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.342309454015, Press = -0.458910886014199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16632.9 -16632.9 -16796.254 -16796.254 316.02045 316.02045 44013.521 44013.521 3377.9214 3377.9214 29000 -16636.393 -16636.393 -16798.442 -16798.442 313.49517 313.49517 44057.557 44057.557 1336.3519 1336.3519 Loop time of 77.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.393 hours/ns, 12.984 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.598 | 76.598 | 76.598 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1259 | 0.1259 | 0.1259 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24308 | 0.24308 | 0.24308 | 0.0 | 0.32 Other | | 0.04849 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47569e+06 ave 2.47569e+06 max 2.47569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475692 Ave neighs/atom = 618.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.366613084324, Press = -0.926108103852941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16636.393 -16636.393 -16798.442 -16798.442 313.49517 313.49517 44057.557 44057.557 1336.3519 1336.3519 30000 -16632.83 -16632.83 -16796.165 -16796.165 315.98269 315.98269 44089.106 44089.106 224.09552 224.09552 Loop time of 84.6426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.512 hours/ns, 11.814 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.173 | 84.173 | 84.173 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.27254 | 0.27254 | 0.27254 | 0.0 | 0.32 Other | | 0.0444 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47442e+06 ave 2.47442e+06 max 2.47442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474420 Ave neighs/atom = 618.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.435265196672, Press = -0.871629920167205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16632.83 -16632.83 -16796.165 -16796.165 315.98269 315.98269 44089.106 44089.106 224.09552 224.09552 31000 -16633.063 -16633.063 -16797.312 -16797.312 317.75025 317.75025 44101.027 44101.027 -290.51836 -290.51836 Loop time of 85.7781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.827 hours/ns, 11.658 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.285 | 85.285 | 85.285 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.18 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28936 | 0.28936 | 0.28936 | 0.0 | 0.34 Other | | 0.04989 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47313e+06 ave 2.47313e+06 max 2.47313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473132 Ave neighs/atom = 618.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.447098998432, Press = -0.679539228564811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16633.063 -16633.063 -16797.312 -16797.312 317.75025 317.75025 44101.027 44101.027 -290.51836 -290.51836 32000 -16636.077 -16636.077 -16800.572 -16800.572 318.22667 318.22667 44121.703 44121.703 -1395.4426 -1395.4426 Loop time of 76.8055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.335 hours/ns, 13.020 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.417 | 76.417 | 76.417 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22993 | 0.22993 | 0.22993 | 0.0 | 0.30 Other | | 0.03203 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47273e+06 ave 2.47273e+06 max 2.47273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472726 Ave neighs/atom = 618.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.421743206952, Press = -0.279374048398665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16636.077 -16636.077 -16800.572 -16800.572 318.22667 318.22667 44121.703 44121.703 -1395.4426 -1395.4426 33000 -16639.438 -16639.438 -16796.289 -16796.289 303.43943 303.43943 44157.351 44157.351 -2719.3184 -2719.3184 Loop time of 71.0701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.071 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.691 | 70.691 | 70.691 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23317 | 0.23317 | 0.23317 | 0.0 | 0.33 Other | | 0.03158 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47193e+06 ave 2.47193e+06 max 2.47193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2471928 Ave neighs/atom = 617.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.380970327315, Press = 0.464745194167662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16639.438 -16639.438 -16796.289 -16796.289 303.43943 303.43943 44157.351 44157.351 -2719.3184 -2719.3184 34000 -16636.334 -16636.334 -16798.434 -16798.434 313.59355 313.59355 44137.531 44137.531 -1935.7311 -1935.7311 Loop time of 72.4494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.125 hours/ns, 13.803 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.034 | 72.034 | 72.034 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13922 | 0.13922 | 0.13922 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24394 | 0.24394 | 0.24394 | 0.0 | 0.34 Other | | 0.03176 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47061e+06 ave 2.47061e+06 max 2.47061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2470608 Ave neighs/atom = 617.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.288584870389, Press = 1.49931705682693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16636.334 -16636.334 -16798.434 -16798.434 313.59355 313.59355 44137.531 44137.531 -1935.7311 -1935.7311 35000 -16639.94 -16639.94 -16799.558 -16799.558 308.79159 308.79159 44104.185 44104.185 -694.62074 -694.62074 Loop time of 71.4768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.855 hours/ns, 13.991 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.084 | 71.084 | 71.084 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24411 | 0.24411 | 0.24411 | 0.0 | 0.34 Other | | 0.03191 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47112e+06 ave 2.47112e+06 max 2.47112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2471120 Ave neighs/atom = 617.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.277414997492, Press = 1.48161493354957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16639.94 -16639.94 -16799.558 -16799.558 308.79159 308.79159 44104.185 44104.185 -694.62074 -694.62074 36000 -16634.592 -16634.592 -16798.059 -16798.059 316.23795 316.23795 44096.46 44096.46 -170.11852 -170.11852 Loop time of 71.5568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.877 hours/ns, 13.975 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.172 | 71.172 | 71.172 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24018 | 0.24018 | 0.24018 | 0.0 | 0.34 Other | | 0.03116 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47261e+06 ave 2.47261e+06 max 2.47261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472612 Ave neighs/atom = 618.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.322100515814, Press = 1.24450626509972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16634.592 -16634.592 -16798.059 -16798.059 316.23795 316.23795 44096.46 44096.46 -170.11852 -170.11852 37000 -16635.698 -16635.698 -16798.168 -16798.168 314.30913 314.30913 44081.887 44081.887 384.06603 384.06603 Loop time of 76.3512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.209 hours/ns, 13.097 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.93 | 75.93 | 75.93 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.26311 | 0.26311 | 0.26311 | 0.0 | 0.34 Other | | 0.03163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47276e+06 ave 2.47276e+06 max 2.47276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472756 Ave neighs/atom = 618.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.319249458842, Press = 0.991388137035224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16635.698 -16635.698 -16798.168 -16798.168 314.30913 314.30913 44081.887 44081.887 384.06603 384.06603 38000 -16636.276 -16636.276 -16799.795 -16799.795 316.33898 316.33898 44083.221 44083.221 232.94045 232.94045 Loop time of 75.5573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.988 hours/ns, 13.235 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.176 | 75.176 | 75.176 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 0.15 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23582 | 0.23582 | 0.23582 | 0.0 | 0.31 Other | | 0.03155 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47364e+06 ave 2.47364e+06 max 2.47364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473642 Ave neighs/atom = 618.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.349592604747, Press = 0.370042944109705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16636.276 -16636.276 -16799.795 -16799.795 316.33898 316.33898 44083.221 44083.221 232.94045 232.94045 39000 -16638.276 -16638.276 -16796.653 -16796.653 306.39076 306.39076 44079.753 44079.753 490.8759 490.8759 Loop time of 71.7327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.926 hours/ns, 13.941 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.346 | 71.346 | 71.346 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 0.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.24182 | 0.24182 | 0.24182 | 0.0 | 0.34 Other | | 0.03159 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47347e+06 ave 2.47347e+06 max 2.47347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473474 Ave neighs/atom = 618.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.330726413213, Press = 0.275503910008865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16638.276 -16638.276 -16796.653 -16796.653 306.39076 306.39076 44079.753 44079.753 490.8759 490.8759 40000 -16628.104 -16628.104 -16795.607 -16795.607 324.04662 324.04662 44089.718 44089.718 382.88755 382.88755 Loop time of 73.8877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.524 hours/ns, 13.534 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.466 | 73.466 | 73.466 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26131 | 0.26131 | 0.26131 | 0.0 | 0.35 Other | | 0.03156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47297e+06 ave 2.47297e+06 max 2.47297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472974 Ave neighs/atom = 618.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.358992646695, Press = 0.264606113444341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16628.104 -16628.104 -16795.607 -16795.607 324.04662 324.04662 44089.718 44089.718 382.88755 382.88755 41000 -16637.429 -16637.429 -16801.706 -16801.706 317.80587 317.80587 44053.701 44053.701 1360.0706 1360.0706 Loop time of 73.4524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.403 hours/ns, 13.614 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.054 | 73.054 | 73.054 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.16 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.24597 | 0.24597 | 0.24597 | 0.0 | 0.33 Other | | 0.0317 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47298e+06 ave 2.47298e+06 max 2.47298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472982 Ave neighs/atom = 618.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.387820174558, Press = 0.163692071920348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16637.429 -16637.429 -16801.706 -16801.706 317.80587 317.80587 44053.701 44053.701 1360.0706 1360.0706 42000 -16637.549 -16637.549 -16799.339 -16799.339 312.99289 312.99289 44030.14 44030.14 2439.3805 2439.3805 Loop time of 71.9491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.986 hours/ns, 13.899 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.553 | 71.553 | 71.553 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.18 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23839 | 0.23839 | 0.23839 | 0.0 | 0.33 Other | | 0.03148 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47445e+06 ave 2.47445e+06 max 2.47445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474454 Ave neighs/atom = 618.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.388900082509, Press = -0.542213972970644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16637.549 -16637.549 -16799.339 -16799.339 312.99289 312.99289 44030.14 44030.14 2439.3805 2439.3805 43000 -16635.983 -16635.983 -16795.034 -16795.034 307.6947 307.6947 44057.372 44057.372 1541.8329 1541.8329 Loop time of 75.9591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.100 hours/ns, 13.165 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.571 | 75.571 | 75.571 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24368 | 0.24368 | 0.24368 | 0.0 | 0.32 Other | | 0.03154 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47545e+06 ave 2.47545e+06 max 2.47545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475448 Ave neighs/atom = 618.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.339793035072, Press = -0.966602088961861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16635.983 -16635.983 -16795.034 -16795.034 307.6947 307.6947 44057.372 44057.372 1541.8329 1541.8329 44000 -16639.386 -16639.386 -16799.861 -16799.861 310.45032 310.45032 44078.053 44078.053 373.40964 373.40964 Loop time of 72.6047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.168 hours/ns, 13.773 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.168 | 72.168 | 72.168 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12581 | 0.12581 | 0.12581 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26692 | 0.26692 | 0.26692 | 0.0 | 0.37 Other | | 0.04395 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47417e+06 ave 2.47417e+06 max 2.47417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474168 Ave neighs/atom = 618.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.310637840197, Press = -1.02371390114476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16639.386 -16639.386 -16799.861 -16799.861 310.45032 310.45032 44078.053 44078.053 373.40964 373.40964 45000 -16632.77 -16632.77 -16794.661 -16794.661 313.18803 313.18803 44099.713 44099.713 -106.96547 -106.96547 Loop time of 75.7 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.028 hours/ns, 13.210 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.299 | 75.299 | 75.299 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25636 | 0.25636 | 0.25636 | 0.0 | 0.34 Other | | 0.03157 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47329e+06 ave 2.47329e+06 max 2.47329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473286 Ave neighs/atom = 618.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.326046979657, Press = -0.4814798044755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16632.77 -16632.77 -16794.661 -16794.661 313.18803 313.18803 44099.713 44099.713 -106.96547 -106.96547 46000 -16637.293 -16637.293 -16798.127 -16798.127 311.14348 311.14348 44095.631 44095.631 -228.31921 -228.31921 Loop time of 76.867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.352 hours/ns, 13.009 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.432 | 76.432 | 76.432 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.17 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.23442 | 0.23442 | 0.23442 | 0.0 | 0.30 Other | | 0.07107 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47252e+06 ave 2.47252e+06 max 2.47252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472516 Ave neighs/atom = 618.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 44091.1858830011 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0