# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56571938097477*${_u_distance} variable latticeconst_converted equal 3.56571938097477*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56571938097477 Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45335.8209841381 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*1*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45335.8209841381*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45335.8209841381 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58641.098 -58641.098 -58985.559 -58985.559 333.15 333.15 45335.821 45335.821 8115.4366 8115.4366 1000 -58263.951 -58263.951 -58613.176 -58613.176 337.75688 337.75688 45636.53 45636.53 -3532.603 -3532.603 Loop time of 60.7823 on 1 procs for 1000 steps with 8000 atoms Performance: 1.421 ns/day, 16.884 hours/ns, 16.452 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.337 | 60.337 | 60.337 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058499 | 0.058499 | 0.058499 | 0.0 | 0.10 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.35479 | 0.35479 | 0.35479 | 0.0 | 0.58 Other | | 0.03201 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784000.0 ave 784000 max 784000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784000 Ave neighs/atom = 98.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58263.951 -58263.951 -58613.176 -58613.176 337.75688 337.75688 45636.53 45636.53 -3532.603 -3532.603 2000 -58299.528 -58299.528 -58632.066 -58632.066 321.61784 321.61784 45567.528 45567.528 1752.3123 1752.3123 Loop time of 60.9847 on 1 procs for 1000 steps with 8000 atoms Performance: 1.417 ns/day, 16.940 hours/ns, 16.398 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.579 | 60.579 | 60.579 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057653 | 0.057653 | 0.057653 | 0.0 | 0.09 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.31475 | 0.31475 | 0.31475 | 0.0 | 0.52 Other | | 0.03293 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732198.0 ave 732198 max 732198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732198 Ave neighs/atom = 91.524750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58299.528 -58299.528 -58632.066 -58632.066 321.61784 321.61784 45567.528 45567.528 1752.3123 1752.3123 3000 -58284.753 -58284.753 -58640.095 -58640.095 343.67349 343.67349 45596.216 45596.216 -633.54664 -633.54664 Loop time of 61.0235 on 1 procs for 1000 steps with 8000 atoms Performance: 1.416 ns/day, 16.951 hours/ns, 16.387 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.555 | 60.555 | 60.555 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057943 | 0.057943 | 0.057943 | 0.0 | 0.09 Output | 5.4e-05 | 5.4e-05 | 5.4e-05 | 0.0 | 0.00 Modify | 0.37753 | 0.37753 | 0.37753 | 0.0 | 0.62 Other | | 0.03275 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734392.0 ave 734392 max 734392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734392 Ave neighs/atom = 91.799000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58284.753 -58284.753 -58640.095 -58640.095 343.67349 343.67349 45596.216 45596.216 -633.54664 -633.54664 4000 -58287.87 -58287.87 -58623.997 -58623.997 325.0891 325.0891 45589.712 45589.712 252.06216 252.06216 Loop time of 61.4778 on 1 procs for 1000 steps with 8000 atoms Performance: 1.405 ns/day, 17.077 hours/ns, 16.266 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.067 | 61.067 | 61.067 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057805 | 0.057805 | 0.057805 | 0.0 | 0.09 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.32008 | 0.32008 | 0.32008 | 0.0 | 0.52 Other | | 0.03259 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733254.0 ave 733254 max 733254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733254 Ave neighs/atom = 91.656750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58287.87 -58287.87 -58623.997 -58623.997 325.0891 325.0891 45589.712 45589.712 252.06216 252.06216 5000 -58293.228 -58293.228 -58637.365 -58637.365 332.83711 332.83711 45572.534 45572.534 1340.7478 1340.7478 Loop time of 60.6887 on 1 procs for 1000 steps with 8000 atoms Performance: 1.424 ns/day, 16.858 hours/ns, 16.478 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.194 | 60.194 | 60.194 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05836 | 0.05836 | 0.05836 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.40346 | 0.40346 | 0.40346 | 0.0 | 0.66 Other | | 0.03319 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733340.0 ave 733340 max 733340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733340 Ave neighs/atom = 91.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.831272762708, Press = 670.557729457466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58293.228 -58293.228 -58637.365 -58637.365 332.83711 332.83711 45572.534 45572.534 1340.7478 1340.7478 6000 -58282.65 -58282.65 -58637.878 -58637.878 343.56312 343.56312 45630.012 45630.012 -3814.6032 -3814.6032 Loop time of 63.5493 on 1 procs for 1000 steps with 8000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.736 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.952 | 62.952 | 62.952 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077903 | 0.077903 | 0.077903 | 0.0 | 0.12 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.46683 | 0.46683 | 0.46683 | 0.0 | 0.73 Other | | 0.05285 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734284.0 ave 734284 max 734284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734284 Ave neighs/atom = 91.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.727307157519, Press = -55.4243533667303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58282.65 -58282.65 -58637.878 -58637.878 343.56312 343.56312 45630.012 45630.012 -3814.6032 -3814.6032 7000 -58294.937 -58294.937 -58631.821 -58631.821 325.82205 325.82205 45540.971 45540.971 4163.5256 4163.5256 Loop time of 60.2287 on 1 procs for 1000 steps with 8000 atoms Performance: 1.435 ns/day, 16.730 hours/ns, 16.603 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.764 | 59.764 | 59.764 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077305 | 0.077305 | 0.077305 | 0.0 | 0.13 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 0.59 Other | | 0.0324 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 731954.0 ave 731954 max 731954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731954 Ave neighs/atom = 91.494250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.974525847478, Press = 25.0113898108992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58294.937 -58294.937 -58631.821 -58631.821 325.82205 325.82205 45540.971 45540.971 4163.5256 4163.5256 8000 -58284.06 -58284.06 -58625.745 -58625.745 330.46534 330.46534 45608.108 45608.108 -1568.2394 -1568.2394 Loop time of 56.3873 on 1 procs for 1000 steps with 8000 atoms Performance: 1.532 ns/day, 15.663 hours/ns, 17.734 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.952 | 55.952 | 55.952 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077485 | 0.077485 | 0.077485 | 0.0 | 0.14 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.32491 | 0.32491 | 0.32491 | 0.0 | 0.58 Other | | 0.03241 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735388.0 ave 735388 max 735388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735388 Ave neighs/atom = 91.923500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.097008362279, Press = 5.11292748911485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58284.06 -58284.06 -58625.745 -58625.745 330.46534 330.46534 45608.108 45608.108 -1568.2394 -1568.2394 9000 -58290.902 -58290.902 -58632.959 -58632.959 330.82559 330.82559 45574.376 45574.376 1164.104 1164.104 Loop time of 51.6506 on 1 procs for 1000 steps with 8000 atoms Performance: 1.673 ns/day, 14.347 hours/ns, 19.361 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.252 | 51.252 | 51.252 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059347 | 0.059347 | 0.059347 | 0.0 | 0.11 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.30688 | 0.30688 | 0.30688 | 0.0 | 0.59 Other | | 0.03261 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732772.0 ave 732772 max 732772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732772 Ave neighs/atom = 91.596500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.012639013032, Press = 1.78151658704825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58290.902 -58290.902 -58632.959 -58632.959 330.82559 330.82559 45574.376 45574.376 1164.104 1164.104 10000 -58291.805 -58291.805 -58633.292 -58633.292 330.27396 330.27396 45601.719 45601.719 -1338.5841 -1338.5841 Loop time of 51.8466 on 1 procs for 1000 steps with 8000 atoms Performance: 1.666 ns/day, 14.402 hours/ns, 19.288 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.45 | 51.45 | 51.45 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0575 | 0.0575 | 0.0575 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.30618 | 0.30618 | 0.30618 | 0.0 | 0.59 Other | | 0.03278 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734116.0 ave 734116 max 734116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734116 Ave neighs/atom = 91.764500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.120731132872, Press = 7.77534138914178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58291.805 -58291.805 -58633.292 -58633.292 330.27396 330.27396 45601.719 45601.719 -1338.5841 -1338.5841 11000 -58284.335 -58284.335 -58627.176 -58627.176 331.5834 331.5834 45578.981 45578.981 1107.9042 1107.9042 Loop time of 52.0384 on 1 procs for 1000 steps with 8000 atoms Performance: 1.660 ns/day, 14.455 hours/ns, 19.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.64 | 51.64 | 51.64 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057777 | 0.057777 | 0.057777 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.30796 | 0.30796 | 0.30796 | 0.0 | 0.59 Other | | 0.03267 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733238.0 ave 733238 max 733238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733238 Ave neighs/atom = 91.654750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.985272333462, Press = -8.71647357323363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58284.335 -58284.335 -58627.176 -58627.176 331.5834 331.5834 45578.981 45578.981 1107.9042 1107.9042 12000 -58294.257 -58294.257 -58634.371 -58634.371 328.9461 328.9461 45586.528 45586.528 -109.33354 -109.33354 Loop time of 50.696 on 1 procs for 1000 steps with 8000 atoms Performance: 1.704 ns/day, 14.082 hours/ns, 19.725 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.303 | 50.303 | 50.303 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056891 | 0.056891 | 0.056891 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.30407 | 0.30407 | 0.30407 | 0.0 | 0.60 Other | | 0.03222 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734070.0 ave 734070 max 734070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734070 Ave neighs/atom = 91.758750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.950069175652, Press = 18.4403113809213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58294.257 -58294.257 -58634.371 -58634.371 328.9461 328.9461 45586.528 45586.528 -109.33354 -109.33354 13000 -58286.208 -58286.208 -58635.206 -58635.206 337.53826 337.53826 45604.1 45604.1 -1696.5764 -1696.5764 Loop time of 45.4518 on 1 procs for 1000 steps with 8000 atoms Performance: 1.901 ns/day, 12.625 hours/ns, 22.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.078 | 45.078 | 45.078 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054057 | 0.054057 | 0.054057 | 0.0 | 0.12 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.2894 | 0.2894 | 0.2894 | 0.0 | 0.64 Other | | 0.03037 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733486.0 ave 733486 max 733486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733486 Ave neighs/atom = 91.685750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816889409401, Press = -8.00267870453107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58286.208 -58286.208 -58635.206 -58635.206 337.53826 337.53826 45604.1 45604.1 -1696.5764 -1696.5764 14000 -58299.592 -58299.592 -58645.515 -58645.515 334.56398 334.56398 45578.343 45578.343 441.1843 441.1843 Loop time of 44.5196 on 1 procs for 1000 steps with 8000 atoms Performance: 1.941 ns/day, 12.367 hours/ns, 22.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.149 | 44.149 | 44.149 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053374 | 0.053374 | 0.053374 | 0.0 | 0.12 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.28734 | 0.28734 | 0.28734 | 0.0 | 0.65 Other | | 0.03003 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733114.0 ave 733114 max 733114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733114 Ave neighs/atom = 91.639250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792989903772, Press = 3.89776660623939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58299.592 -58299.592 -58645.515 -58645.515 334.56398 334.56398 45578.343 45578.343 441.1843 441.1843 15000 -58285.905 -58285.905 -58635.258 -58635.258 337.88089 337.88089 45599.48 45599.48 -1087.5105 -1087.5105 Loop time of 42.5512 on 1 procs for 1000 steps with 8000 atoms Performance: 2.030 ns/day, 11.820 hours/ns, 23.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.188 | 42.188 | 42.188 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05221 | 0.05221 | 0.05221 | 0.0 | 0.12 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.28186 | 0.28186 | 0.28186 | 0.0 | 0.66 Other | | 0.02914 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734018.0 ave 734018 max 734018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734018 Ave neighs/atom = 91.752250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.724428139037, Press = 0.170211190142973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58285.905 -58285.905 -58635.258 -58635.258 337.88089 337.88089 45599.48 45599.48 -1087.5105 -1087.5105 16000 -58288.989 -58288.989 -58630.035 -58630.035 329.8474 329.8474 45572.676 45572.676 1722.1866 1722.1866 Loop time of 43.1352 on 1 procs for 1000 steps with 8000 atoms Performance: 2.003 ns/day, 11.982 hours/ns, 23.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.77 | 42.77 | 42.77 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052467 | 0.052467 | 0.052467 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.28301 | 0.28301 | 0.28301 | 0.0 | 0.66 Other | | 0.02945 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733178.0 ave 733178 max 733178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733178 Ave neighs/atom = 91.647250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.726835472806, Press = 1.46993911314373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58288.989 -58288.989 -58630.035 -58630.035 329.8474 329.8474 45572.676 45572.676 1722.1866 1722.1866 17000 -58294.214 -58294.214 -58636.257 -58636.257 330.81159 330.81159 45619.172 45619.172 -2964.5292 -2964.5292 Loop time of 43.0582 on 1 procs for 1000 steps with 8000 atoms Performance: 2.007 ns/day, 11.961 hours/ns, 23.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.694 | 42.694 | 42.694 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052658 | 0.052658 | 0.052658 | 0.0 | 0.12 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.28229 | 0.28229 | 0.28229 | 0.0 | 0.66 Other | | 0.0294 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734260.0 ave 734260 max 734260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734260 Ave neighs/atom = 91.782500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.744298579932, Press = 3.69425372272783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58294.214 -58294.214 -58636.257 -58636.257 330.81159 330.81159 45619.172 45619.172 -2964.5292 -2964.5292 18000 -58289.58 -58289.58 -58639.302 -58639.302 338.23775 338.23775 45565.732 45565.732 2027.0559 2027.0559 Loop time of 42.8629 on 1 procs for 1000 steps with 8000 atoms Performance: 2.016 ns/day, 11.906 hours/ns, 23.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.498 | 42.498 | 42.498 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052586 | 0.052586 | 0.052586 | 0.0 | 0.12 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.28256 | 0.28256 | 0.28256 | 0.0 | 0.66 Other | | 0.02935 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732384.0 ave 732384 max 732384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732384 Ave neighs/atom = 91.548000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.680780620975, Press = -5.06306307815568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58289.58 -58289.58 -58639.302 -58639.302 338.23775 338.23775 45565.732 45565.732 2027.0559 2027.0559 19000 -58290.386 -58290.386 -58633.887 -58633.887 332.22105 332.22105 45591.425 45591.425 -375.59926 -375.59926 Loop time of 42.2027 on 1 procs for 1000 steps with 8000 atoms Performance: 2.047 ns/day, 11.723 hours/ns, 23.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.843 | 41.843 | 41.843 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051835 | 0.051835 | 0.051835 | 0.0 | 0.12 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.2793 | 0.2793 | 0.2793 | 0.0 | 0.66 Other | | 0.02893 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734472.0 ave 734472 max 734472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734472 Ave neighs/atom = 91.809000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.739106758393, Press = 6.23215869202814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58290.386 -58290.386 -58633.887 -58633.887 332.22105 332.22105 45591.425 45591.425 -375.59926 -375.59926 20000 -58286.533 -58286.533 -58628.228 -58628.228 330.47543 330.47543 45598.284 45598.284 -827.80157 -827.80157 Loop time of 42.8144 on 1 procs for 1000 steps with 8000 atoms Performance: 2.018 ns/day, 11.893 hours/ns, 23.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.451 | 42.451 | 42.451 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052238 | 0.052238 | 0.052238 | 0.0 | 0.12 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.28217 | 0.28217 | 0.28217 | 0.0 | 0.66 Other | | 0.02929 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733530.0 ave 733530 max 733530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733530 Ave neighs/atom = 91.691250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.731733720599, Press = -3.14243737977753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58286.533 -58286.533 -58628.228 -58628.228 330.47543 330.47543 45598.284 45598.284 -827.80157 -827.80157 21000 -58295.763 -58295.763 -58634.879 -58634.879 327.98062 327.98062 45573.293 45573.293 1272.919 1272.919 Loop time of 43.0262 on 1 procs for 1000 steps with 8000 atoms Performance: 2.008 ns/day, 11.952 hours/ns, 23.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.662 | 42.662 | 42.662 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052304 | 0.052304 | 0.052304 | 0.0 | 0.12 Output | 8.23e-05 | 8.23e-05 | 8.23e-05 | 0.0 | 0.00 Modify | 0.2823 | 0.2823 | 0.2823 | 0.0 | 0.66 Other | | 0.02935 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733428.0 ave 733428 max 733428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733428 Ave neighs/atom = 91.678500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.659973440434, Press = 2.90472923090972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58295.763 -58295.763 -58634.879 -58634.879 327.98062 327.98062 45573.293 45573.293 1272.919 1272.919 22000 -58286.913 -58286.913 -58632.406 -58632.406 334.1478 334.1478 45595.395 45595.395 -653.40505 -653.40505 Loop time of 41.5982 on 1 procs for 1000 steps with 8000 atoms Performance: 2.077 ns/day, 11.555 hours/ns, 24.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.239 | 41.239 | 41.239 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051714 | 0.051714 | 0.051714 | 0.0 | 0.12 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.27834 | 0.27834 | 0.27834 | 0.0 | 0.67 Other | | 0.02882 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734124.0 ave 734124 max 734124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734124 Ave neighs/atom = 91.765500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.627442780795, Press = 0.326979469335429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58286.913 -58286.913 -58632.406 -58632.406 334.1478 334.1478 45595.395 45595.395 -653.40505 -653.40505 23000 -58282.514 -58282.514 -58623.267 -58623.267 329.56332 329.56332 45587.679 45587.679 495.99891 495.99891 Loop time of 40.88 on 1 procs for 1000 steps with 8000 atoms Performance: 2.114 ns/day, 11.356 hours/ns, 24.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.525 | 40.525 | 40.525 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050875 | 0.050875 | 0.050875 | 0.0 | 0.12 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.27601 | 0.27601 | 0.27601 | 0.0 | 0.68 Other | | 0.02838 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733320.0 ave 733320 max 733320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733320 Ave neighs/atom = 91.665000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.618827573882, Press = 0.923403907343976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58282.514 -58282.514 -58623.267 -58623.267 329.56332 329.56332 45587.679 45587.679 495.99891 495.99891 24000 -58291.558 -58291.558 -58635.057 -58635.057 332.21995 332.21995 45594.85 45594.85 -773.09709 -773.09709 Loop time of 41.8298 on 1 procs for 1000 steps with 8000 atoms Performance: 2.066 ns/day, 11.619 hours/ns, 23.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.47 | 41.47 | 41.47 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051108 | 0.051108 | 0.051108 | 0.0 | 0.12 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.28006 | 0.28006 | 0.28006 | 0.0 | 0.67 Other | | 0.02873 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733556.0 ave 733556 max 733556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733556 Ave neighs/atom = 91.694500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.694678303998, Press = 0.74080784570199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58291.558 -58291.558 -58635.057 -58635.057 332.21995 332.21995 45594.85 45594.85 -773.09709 -773.09709 25000 -58286.497 -58286.497 -58634.468 -58634.468 336.54403 336.54403 45580.612 45580.612 778.5851 778.5851 Loop time of 40.6598 on 1 procs for 1000 steps with 8000 atoms Performance: 2.125 ns/day, 11.294 hours/ns, 24.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.305 | 40.305 | 40.305 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050455 | 0.050455 | 0.050455 | 0.0 | 0.12 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.27572 | 0.27572 | 0.27572 | 0.0 | 0.68 Other | | 0.02824 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733688.0 ave 733688 max 733688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733688 Ave neighs/atom = 91.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.796965617352, Press = -0.781328631889255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58286.497 -58286.497 -58634.468 -58634.468 336.54403 336.54403 45580.612 45580.612 778.5851 778.5851 26000 -58284.088 -58284.088 -58627.115 -58627.115 331.7636 331.7636 45595.322 45595.322 -532.76608 -532.76608 Loop time of 40.2798 on 1 procs for 1000 steps with 8000 atoms Performance: 2.145 ns/day, 11.189 hours/ns, 24.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.927 | 39.927 | 39.927 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050456 | 0.050456 | 0.050456 | 0.0 | 0.13 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27399 | 0.27399 | 0.27399 | 0.0 | 0.68 Other | | 0.02811 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733900.0 ave 733900 max 733900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733900 Ave neighs/atom = 91.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.837411674794, Press = 3.06987799310106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58284.088 -58284.088 -58627.115 -58627.115 331.7636 331.7636 45595.322 45595.322 -532.76608 -532.76608 27000 -58295.103 -58295.103 -58636.16 -58636.16 329.85773 329.85773 45593.95 45593.95 -634.89445 -634.89445 Loop time of 39.8683 on 1 procs for 1000 steps with 8000 atoms Performance: 2.167 ns/day, 11.075 hours/ns, 25.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.518 | 39.518 | 39.518 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049974 | 0.049974 | 0.049974 | 0.0 | 0.13 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.27236 | 0.27236 | 0.27236 | 0.0 | 0.68 Other | | 0.02786 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733606.0 ave 733606 max 733606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733606 Ave neighs/atom = 91.700750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.861738499849, Press = -3.15836965779211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58295.103 -58295.103 -58636.16 -58636.16 329.85773 329.85773 45593.95 45593.95 -634.89445 -634.89445 28000 -58288.202 -58288.202 -58631.991 -58631.991 332.50031 332.50031 45563.215 45563.215 2586.2583 2586.2583 Loop time of 40.979 on 1 procs for 1000 steps with 8000 atoms Performance: 2.108 ns/day, 11.383 hours/ns, 24.403 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.623 | 40.623 | 40.623 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050633 | 0.050633 | 0.050633 | 0.0 | 0.12 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.27648 | 0.27648 | 0.27648 | 0.0 | 0.67 Other | | 0.02842 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733418.0 ave 733418 max 733418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733418 Ave neighs/atom = 91.677250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.856898736448, Press = 4.07463006142546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58288.202 -58288.202 -58631.991 -58631.991 332.50031 332.50031 45563.215 45563.215 2586.2583 2586.2583 29000 -58289.836 -58289.836 -58633.638 -58633.638 332.51241 332.51241 45626.103 45626.103 -3700.6019 -3700.6019 Loop time of 40.5721 on 1 procs for 1000 steps with 8000 atoms Performance: 2.130 ns/day, 11.270 hours/ns, 24.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.218 | 40.218 | 40.218 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050582 | 0.050582 | 0.050582 | 0.0 | 0.12 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.275 | 0.275 | 0.275 | 0.0 | 0.68 Other | | 0.02828 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734568.0 ave 734568 max 734568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734568 Ave neighs/atom = 91.821000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798834963325, Press = -1.65445703581369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58289.836 -58289.836 -58633.638 -58633.638 332.51241 332.51241 45626.103 45626.103 -3700.6019 -3700.6019 30000 -58289.941 -58289.941 -58635.388 -58635.388 334.1039 334.1039 45569.649 45569.649 1769.6404 1769.6404 Loop time of 40.6253 on 1 procs for 1000 steps with 8000 atoms Performance: 2.127 ns/day, 11.285 hours/ns, 24.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.27 | 40.27 | 40.27 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050636 | 0.050636 | 0.050636 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27672 | 0.27672 | 0.27672 | 0.0 | 0.68 Other | | 0.02828 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732036.0 ave 732036 max 732036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732036 Ave neighs/atom = 91.504500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.808636588033, Press = 0.430409812396985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58289.941 -58289.941 -58635.388 -58635.388 334.1039 334.1039 45569.649 45569.649 1769.6404 1769.6404 31000 -58283.598 -58283.598 -58631.289 -58631.289 336.27358 336.27358 45600.001 45600.001 -934.32059 -934.32059 Loop time of 40.8637 on 1 procs for 1000 steps with 8000 atoms Performance: 2.114 ns/day, 11.351 hours/ns, 24.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.509 | 40.509 | 40.509 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27619 | 0.27619 | 0.27619 | 0.0 | 0.68 Other | | 0.02829 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734358.0 ave 734358 max 734358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734358 Ave neighs/atom = 91.794750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.842311613366, Press = 0.784724343374055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58283.598 -58283.598 -58631.289 -58631.289 336.27358 336.27358 45600.001 45600.001 -934.32059 -934.32059 32000 -58289.832 -58289.832 -58633.447 -58633.447 332.33198 332.33198 45579.191 45579.191 931.41439 931.41439 Loop time of 39.9977 on 1 procs for 1000 steps with 8000 atoms Performance: 2.160 ns/day, 11.110 hours/ns, 25.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.647 | 39.647 | 39.647 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050175 | 0.050175 | 0.050175 | 0.0 | 0.13 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.27288 | 0.27288 | 0.27288 | 0.0 | 0.68 Other | | 0.02797 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733262.0 ave 733262 max 733262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733262 Ave neighs/atom = 91.657750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863706054996, Press = -0.419371292282174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58289.832 -58289.832 -58633.447 -58633.447 332.33198 332.33198 45579.191 45579.191 931.41439 931.41439 33000 -58281.466 -58281.466 -58632.219 -58632.219 339.23512 339.23512 45601.92 45601.92 -1102.3055 -1102.3055 Loop time of 42.2727 on 1 procs for 1000 steps with 8000 atoms Performance: 2.044 ns/day, 11.742 hours/ns, 23.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.912 | 41.912 | 41.912 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051558 | 0.051558 | 0.051558 | 0.0 | 0.12 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.28047 | 0.28047 | 0.28047 | 0.0 | 0.66 Other | | 0.02889 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734208.0 ave 734208 max 734208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734208 Ave neighs/atom = 91.776000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935466919621, Press = 2.91687253481277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58281.466 -58281.466 -58632.219 -58632.219 339.23512 339.23512 45601.92 45601.92 -1102.3055 -1102.3055 34000 -58291.485 -58291.485 -58637.113 -58637.113 334.27883 334.27883 45594.069 45594.069 -817.46366 -817.46366 Loop time of 40.0956 on 1 procs for 1000 steps with 8000 atoms Performance: 2.155 ns/day, 11.138 hours/ns, 24.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.744 | 39.744 | 39.744 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049977 | 0.049977 | 0.049977 | 0.0 | 0.12 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.27375 | 0.27375 | 0.27375 | 0.0 | 0.68 Other | | 0.02794 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733096.0 ave 733096 max 733096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733096 Ave neighs/atom = 91.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97140771312, Press = -3.71729221360219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58291.485 -58291.485 -58637.113 -58637.113 334.27883 334.27883 45594.069 45594.069 -817.46366 -817.46366 35000 -58295.673 -58295.673 -58634.859 -58634.859 328.04803 328.04803 45568.966 45568.966 1662.8663 1662.8663 Loop time of 40.9397 on 1 procs for 1000 steps with 8000 atoms Performance: 2.110 ns/day, 11.372 hours/ns, 24.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.585 | 40.585 | 40.585 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050589 | 0.050589 | 0.050589 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.27611 | 0.27611 | 0.27611 | 0.0 | 0.67 Other | | 0.0284 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733336.0 ave 733336 max 733336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733336 Ave neighs/atom = 91.667000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.992802883155, Press = 3.02260881024794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58295.673 -58295.673 -58634.859 -58634.859 328.04803 328.04803 45568.966 45568.966 1662.8663 1662.8663 36000 -58288.374 -58288.374 -58634.628 -58634.628 334.88451 334.88451 45609.188 45609.188 -1874.0312 -1874.0312 Loop time of 40.804 on 1 procs for 1000 steps with 8000 atoms Performance: 2.117 ns/day, 11.334 hours/ns, 24.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.448 | 40.448 | 40.448 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05064 | 0.05064 | 0.05064 | 0.0 | 0.12 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.277 | 0.277 | 0.277 | 0.0 | 0.68 Other | | 0.02822 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734326.0 ave 734326 max 734326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734326 Ave neighs/atom = 91.790750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.994184186487, Press = -0.826280053035836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58288.374 -58288.374 -58634.628 -58634.628 334.88451 334.88451 45609.188 45609.188 -1874.0312 -1874.0312 37000 -58292.552 -58292.552 -58634.038 -58634.038 330.27234 330.27234 45569.063 45569.063 1833.53 1833.53 Loop time of 40.535 on 1 procs for 1000 steps with 8000 atoms Performance: 2.131 ns/day, 11.260 hours/ns, 24.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.181 | 40.181 | 40.181 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050426 | 0.050426 | 0.050426 | 0.0 | 0.12 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.2749 | 0.2749 | 0.2749 | 0.0 | 0.68 Other | | 0.02816 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732866.0 ave 732866 max 732866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732866 Ave neighs/atom = 91.608250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.002035506864, Press = 0.767799652769993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58292.552 -58292.552 -58634.038 -58634.038 330.27234 330.27234 45569.063 45569.063 1833.53 1833.53 38000 -58284.211 -58284.211 -58632.534 -58632.534 336.88501 336.88501 45603.48 45603.48 -1235.5224 -1235.5224 Loop time of 39.5151 on 1 procs for 1000 steps with 8000 atoms Performance: 2.187 ns/day, 10.976 hours/ns, 25.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.167 | 39.167 | 39.167 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049236 | 0.049236 | 0.049236 | 0.0 | 0.12 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.27114 | 0.27114 | 0.27114 | 0.0 | 0.69 Other | | 0.02747 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734158.0 ave 734158 max 734158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734158 Ave neighs/atom = 91.769750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.014788308538, Press = 0.555169770554697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58284.211 -58284.211 -58632.534 -58632.534 336.88501 336.88501 45603.48 45603.48 -1235.5224 -1235.5224 39000 -58291.233 -58291.233 -58632.817 -58632.817 330.36807 330.36807 45577.164 45577.164 1249.9214 1249.9214 Loop time of 39.3201 on 1 procs for 1000 steps with 8000 atoms Performance: 2.197 ns/day, 10.922 hours/ns, 25.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.973 | 38.973 | 38.973 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048936 | 0.048936 | 0.048936 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.27063 | 0.27063 | 0.27063 | 0.0 | 0.69 Other | | 0.02734 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733110.0 ave 733110 max 733110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733110 Ave neighs/atom = 91.638750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.046556401772, Press = -0.544077835477463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58291.233 -58291.233 -58632.817 -58632.817 330.36807 330.36807 45577.164 45577.164 1249.9214 1249.9214 40000 -58290.347 -58290.347 -58631.236 -58631.236 329.69538 329.69538 45593.828 45593.828 -623.17133 -623.17133 Loop time of 39.2034 on 1 procs for 1000 steps with 8000 atoms Performance: 2.204 ns/day, 10.890 hours/ns, 25.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.857 | 38.857 | 38.857 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048702 | 0.048702 | 0.048702 | 0.0 | 0.12 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.26985 | 0.26985 | 0.26985 | 0.0 | 0.69 Other | | 0.02748 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733982.0 ave 733982 max 733982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733982 Ave neighs/atom = 91.747750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.038749783525, Press = 1.9904972150113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58290.347 -58290.347 -58631.236 -58631.236 329.69538 329.69538 45593.828 45593.828 -623.17133 -623.17133 41000 -58286.631 -58286.631 -58634.719 -58634.719 336.6576 336.6576 45598.997 45598.997 -899.33035 -899.33035 Loop time of 39.4088 on 1 procs for 1000 steps with 8000 atoms Performance: 2.192 ns/day, 10.947 hours/ns, 25.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.061 | 39.061 | 39.061 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048954 | 0.048954 | 0.048954 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27159 | 0.27159 | 0.27159 | 0.0 | 0.69 Other | | 0.0274 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733364.0 ave 733364 max 733364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733364 Ave neighs/atom = 91.670500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.050295294408, Press = -2.70775789605497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58286.631 -58286.631 -58634.719 -58634.719 336.6576 336.6576 45598.997 45598.997 -899.33035 -899.33035 42000 -58294.4 -58294.4 -58634.171 -58634.171 328.61345 328.61345 45558.359 45558.359 2690.5698 2690.5698 Loop time of 37.5661 on 1 procs for 1000 steps with 8000 atoms Performance: 2.300 ns/day, 10.435 hours/ns, 26.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.226 | 37.226 | 37.226 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0479 | 0.0479 | 0.0479 | 0.0 | 0.13 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.26533 | 0.26533 | 0.26533 | 0.0 | 0.71 Other | | 0.02668 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733220.0 ave 733220 max 733220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733220 Ave neighs/atom = 91.652500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.023565352944, Press = 2.73782936376729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58294.4 -58294.4 -58634.171 -58634.171 328.61345 328.61345 45558.359 45558.359 2690.5698 2690.5698 43000 -58285.6 -58285.6 -58629.843 -58629.843 332.93889 332.93889 45608.462 45608.462 -1730.6241 -1730.6241 Loop time of 38.5295 on 1 procs for 1000 steps with 8000 atoms Performance: 2.242 ns/day, 10.703 hours/ns, 25.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.187 | 38.187 | 38.187 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048199 | 0.048199 | 0.048199 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26751 | 0.26751 | 0.26751 | 0.0 | 0.69 Other | | 0.02705 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734880.0 ave 734880 max 734880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734880 Ave neighs/atom = 91.860000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.027310254652, Press = -0.397923841580152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58285.6 -58285.6 -58629.843 -58629.843 332.93889 332.93889 45608.462 45608.462 -1730.6241 -1730.6241 44000 -58289.27 -58289.27 -58635.096 -58635.096 334.47022 334.47022 45570.733 45570.733 1591.2662 1591.2662 Loop time of 38.1263 on 1 procs for 1000 steps with 8000 atoms Performance: 2.266 ns/day, 10.591 hours/ns, 26.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.785 | 37.785 | 37.785 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04796 | 0.04796 | 0.04796 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26657 | 0.26657 | 0.26657 | 0.0 | 0.70 Other | | 0.02681 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733252.0 ave 733252 max 733252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733252 Ave neighs/atom = 91.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.026867550305, Press = 0.363956398497574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58289.27 -58289.27 -58635.096 -58635.096 334.47022 334.47022 45570.733 45570.733 1591.2662 1591.2662 45000 -58285.888 -58285.888 -58632.716 -58632.716 335.43834 335.43834 45609.783 45609.783 -1911.577 -1911.577 Loop time of 35.8822 on 1 procs for 1000 steps with 8000 atoms Performance: 2.408 ns/day, 9.967 hours/ns, 27.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.551 | 35.551 | 35.551 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046042 | 0.046042 | 0.046042 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25918 | 0.25918 | 0.25918 | 0.0 | 0.72 Other | | 0.02551 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734358.0 ave 734358 max 734358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734358 Ave neighs/atom = 91.794750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.031207775886, Press = 0.527911138180245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58285.888 -58285.888 -58632.716 -58632.716 335.43834 335.43834 45609.783 45609.783 -1911.577 -1911.577 46000 -58279.969 -58279.969 -58626.969 -58626.969 335.60564 335.60564 45572.285 45572.285 1963.0982 1963.0982 Loop time of 35.9864 on 1 procs for 1000 steps with 8000 atoms Performance: 2.401 ns/day, 9.996 hours/ns, 27.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.655 | 35.655 | 35.655 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046123 | 0.046123 | 0.046123 | 0.0 | 0.13 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25952 | 0.25952 | 0.25952 | 0.0 | 0.72 Other | | 0.02557 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733032.0 ave 733032 max 733032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733032 Ave neighs/atom = 91.629000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.045539139036, Press = -0.816456309318711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58279.969 -58279.969 -58626.969 -58626.969 335.60564 335.60564 45572.285 45572.285 1963.0982 1963.0982 47000 -58293.536 -58293.536 -58638.769 -58638.769 333.89662 333.89662 45599.54 45599.54 -1206.8311 -1206.8311 Loop time of 34.0736 on 1 procs for 1000 steps with 8000 atoms Performance: 2.536 ns/day, 9.465 hours/ns, 29.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.752 | 33.752 | 33.752 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044324 | 0.044324 | 0.044324 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25224 | 0.25224 | 0.25224 | 0.0 | 0.74 Other | | 0.02464 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734222.0 ave 734222 max 734222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734222 Ave neighs/atom = 91.777750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.064804090637, Press = 2.41885238269684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58293.536 -58293.536 -58638.769 -58638.769 333.89662 333.89662 45599.54 45599.54 -1206.8311 -1206.8311 48000 -58285.816 -58285.816 -58629.326 -58629.326 332.2305 332.2305 45596.16 45596.16 -554.86015 -554.86015 Loop time of 34.0005 on 1 procs for 1000 steps with 8000 atoms Performance: 2.541 ns/day, 9.445 hours/ns, 29.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.679 | 33.679 | 33.679 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044493 | 0.044493 | 0.044493 | 0.0 | 0.13 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.25293 | 0.25293 | 0.25293 | 0.0 | 0.74 Other | | 0.02428 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733236.0 ave 733236 max 733236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733236 Ave neighs/atom = 91.654500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.046922122641, Press = -3.27795293272214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58285.816 -58285.816 -58629.326 -58629.326 332.2305 332.2305 45596.16 45596.16 -554.86015 -554.86015 49000 -58294.339 -58294.339 -58634.413 -58634.413 328.90722 328.90722 45569.933 45569.933 1548.9148 1548.9148 Loop time of 35.1891 on 1 procs for 1000 steps with 8000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.863 | 34.863 | 34.863 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044852 | 0.044852 | 0.044852 | 0.0 | 0.13 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25636 | 0.25636 | 0.25636 | 0.0 | 0.73 Other | | 0.02469 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733536.0 ave 733536 max 733536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733536 Ave neighs/atom = 91.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.033065308703, Press = 1.96547419469555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58294.339 -58294.339 -58634.413 -58634.413 328.90722 328.90722 45569.933 45569.933 1548.9148 1548.9148 50000 -58286.334 -58286.334 -58628.433 -58628.433 330.86595 330.86595 45603.524 45603.524 -1318.9756 -1318.9756 Loop time of 35.8311 on 1 procs for 1000 steps with 8000 atoms Performance: 2.411 ns/day, 9.953 hours/ns, 27.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.503 | 35.503 | 35.503 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045288 | 0.045288 | 0.045288 | 0.0 | 0.13 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.25771 | 0.25771 | 0.25771 | 0.0 | 0.72 Other | | 0.02498 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734402.0 ave 734402 max 734402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734402 Ave neighs/atom = 91.800250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.059205472509, Press = -0.43777208668307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58286.334 -58286.334 -58628.433 -58628.433 330.86595 330.86595 45603.524 45603.524 -1318.9756 -1318.9756 51000 -58285.171 -58285.171 -58632.222 -58632.222 335.65451 335.65451 45571.629 45571.629 1645.8551 1645.8551 Loop time of 35.5474 on 1 procs for 1000 steps with 8000 atoms Performance: 2.431 ns/day, 9.874 hours/ns, 28.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.219 | 35.219 | 35.219 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045404 | 0.045404 | 0.045404 | 0.0 | 0.13 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2578 | 0.2578 | 0.2578 | 0.0 | 0.73 Other | | 0.02491 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733184.0 ave 733184 max 733184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733184 Ave neighs/atom = 91.648000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.073929334068, Press = 0.629015487921324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58285.171 -58285.171 -58632.222 -58632.222 335.65451 335.65451 45571.629 45571.629 1645.8551 1645.8551 52000 -58292.873 -58292.873 -58633.972 -58633.972 329.89859 329.89859 45612.381 45612.381 -2484.3757 -2484.3757 Loop time of 34.4465 on 1 procs for 1000 steps with 8000 atoms Performance: 2.508 ns/day, 9.568 hours/ns, 29.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.124 | 34.124 | 34.124 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044472 | 0.044472 | 0.044472 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25391 | 0.25391 | 0.25391 | 0.0 | 0.74 Other | | 0.02436 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734456.0 ave 734456 max 734456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734456 Ave neighs/atom = 91.807000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.103456783178, Press = 0.335946517599889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58292.873 -58292.873 -58633.972 -58633.972 329.89859 329.89859 45612.381 45612.381 -2484.3757 -2484.3757 53000 -58295.99 -58295.99 -58640.954 -58640.954 333.63652 333.63652 45538.757 45538.757 4269.4866 4269.4866 Loop time of 34.9625 on 1 procs for 1000 steps with 8000 atoms Performance: 2.471 ns/day, 9.712 hours/ns, 28.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.638 | 34.638 | 34.638 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044699 | 0.044699 | 0.044699 | 0.0 | 0.13 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25512 | 0.25512 | 0.25512 | 0.0 | 0.73 Other | | 0.0246 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732730.0 ave 732730 max 732730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732730 Ave neighs/atom = 91.591250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.106099506517, Press = -1.01405531292428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58295.99 -58295.99 -58640.954 -58640.954 333.63652 333.63652 45538.757 45538.757 4269.4866 4269.4866 54000 -58287.549 -58287.549 -58634.444 -58634.444 335.5046 335.5046 45612.019 45612.019 -2398.2325 -2398.2325 Loop time of 34.0827 on 1 procs for 1000 steps with 8000 atoms Performance: 2.535 ns/day, 9.467 hours/ns, 29.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.761 | 33.761 | 33.761 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044356 | 0.044356 | 0.044356 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25298 | 0.25298 | 0.25298 | 0.0 | 0.74 Other | | 0.02416 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735448.0 ave 735448 max 735448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735448 Ave neighs/atom = 91.931000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.077534109458, Press = 2.22907455391887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58287.549 -58287.549 -58634.444 -58634.444 335.5046 335.5046 45612.019 45612.019 -2398.2325 -2398.2325 55000 -58300.76 -58300.76 -58640.813 -58640.813 328.88579 328.88579 45581.154 45581.154 407.76391 407.76391 Loop time of 34.6457 on 1 procs for 1000 steps with 8000 atoms Performance: 2.494 ns/day, 9.624 hours/ns, 28.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.322 | 34.322 | 34.322 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044704 | 0.044704 | 0.044704 | 0.0 | 0.13 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 0.73 Other | | 0.02443 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732858.0 ave 732858 max 732858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732858 Ave neighs/atom = 91.607250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.054611909959, Press = -0.750071943209853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58300.76 -58300.76 -58640.813 -58640.813 328.88579 328.88579 45581.154 45581.154 407.76391 407.76391 56000 -58290.071 -58290.071 -58635.493 -58635.493 334.07866 334.07866 45580.633 45580.633 613.57353 613.57353 Loop time of 34.6533 on 1 procs for 1000 steps with 8000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.33 | 34.33 | 34.33 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044572 | 0.044572 | 0.044572 | 0.0 | 0.13 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25416 | 0.25416 | 0.25416 | 0.0 | 0.73 Other | | 0.02447 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734150.0 ave 734150 max 734150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734150 Ave neighs/atom = 91.768750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.049727084609, Press = 1.1886764246678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58290.071 -58290.071 -58635.493 -58635.493 334.07866 334.07866 45580.633 45580.633 613.57353 613.57353 57000 -58281.249 -58281.249 -58629.178 -58629.178 336.50408 336.50408 45608.813 45608.813 -1522.9565 -1522.9565 Loop time of 34.8639 on 1 procs for 1000 steps with 8000 atoms Performance: 2.478 ns/day, 9.684 hours/ns, 28.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.539 | 34.539 | 34.539 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044902 | 0.044902 | 0.044902 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25518 | 0.25518 | 0.25518 | 0.0 | 0.73 Other | | 0.02464 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734172.0 ave 734172 max 734172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734172 Ave neighs/atom = 91.771500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.066442185054, Press = -0.769407248359631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58281.249 -58281.249 -58629.178 -58629.178 336.50408 336.50408 45608.813 45608.813 -1522.9565 -1522.9565 58000 -58289.294 -58289.294 -58635.818 -58635.818 335.145 335.145 45553.729 45553.729 3225.7363 3225.7363 Loop time of 34.2085 on 1 procs for 1000 steps with 8000 atoms Performance: 2.526 ns/day, 9.502 hours/ns, 29.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.886 | 33.886 | 33.886 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04454 | 0.04454 | 0.04454 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25329 | 0.25329 | 0.25329 | 0.0 | 0.74 Other | | 0.02436 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732734.0 ave 732734 max 732734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732734 Ave neighs/atom = 91.591750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.079618415365, Press = 1.37166196575405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58289.294 -58289.294 -58635.818 -58635.818 335.145 335.145 45553.729 45553.729 3225.7363 3225.7363 59000 -58288.572 -58288.572 -58632.996 -58632.996 333.11409 333.11409 45647.4 45647.4 -5608.2527 -5608.2527 Loop time of 34.4141 on 1 procs for 1000 steps with 8000 atoms Performance: 2.511 ns/day, 9.559 hours/ns, 29.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.091 | 34.091 | 34.091 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04449 | 0.04449 | 0.04449 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25403 | 0.25403 | 0.25403 | 0.0 | 0.74 Other | | 0.02439 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734792.0 ave 734792 max 734792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734792 Ave neighs/atom = 91.849000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.110164338459, Press = -0.382624954569199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58288.572 -58288.572 -58632.996 -58632.996 333.11409 333.11409 45647.4 45647.4 -5608.2527 -5608.2527 60000 -58292.894 -58292.894 -58635.072 -58635.072 330.94257 330.94257 45564.061 45564.061 2209.5111 2209.5111 Loop time of 35.1502 on 1 procs for 1000 steps with 8000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.824 | 34.824 | 34.824 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044962 | 0.044962 | 0.044962 | 0.0 | 0.13 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.25635 | 0.25635 | 0.25635 | 0.0 | 0.73 Other | | 0.02465 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 731464.0 ave 731464 max 731464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731464 Ave neighs/atom = 91.433000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 45588.5187303719 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0