# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5670029968023296*${_u_distance} variable latticeconst_converted equal 3.5670029968023296*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700299680233 Lattice spacing in x,y,z = 3.5670030 3.5670030 3.5670030 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 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 45384.7996524405 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*1*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.7996524405*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.7996524405 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58423.538 -58423.538 -58767.999 -58767.999 333.15 333.15 45384.8 45384.8 8106.7808 8106.7808 1000 -58045.424 -58045.424 -58401.32 -58401.32 344.20883 344.20883 45736.476 45736.476 -2268.6321 -2268.6321 Loop time of 393.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 109.197 hours/ns, 2.544 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.47 | 392.47 | 392.47 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08443 | 0.08443 | 0.08443 | 0.0 | 0.02 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.45846 | 0.45846 | 0.45846 | 0.0 | 0.12 Other | | 0.09948 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58045.424 -58045.424 -58401.32 -58401.32 344.20883 344.20883 45736.476 45736.476 -2268.6321 -2268.6321 2000 -58081.573 -58081.573 -58433.451 -58433.451 340.32366 340.32366 45704.563 45704.563 -1469.2665 -1469.2665 Loop time of 409.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.869 hours/ns, 2.439 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.98 | 408.98 | 408.98 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.258 | 0.258 | 0.258 | 0.0 | 0.06 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.59493 | 0.59493 | 0.59493 | 0.0 | 0.15 Other | | 0.09209 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191880 Ave neighs/atom = 273.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58081.573 -58081.573 -58433.451 -58433.451 340.32366 340.32366 45704.563 45704.563 -1469.2665 -1469.2665 3000 -58065.998 -58065.998 -58417.597 -58417.597 340.0537 340.0537 45685.934 45685.934 983.41475 983.41475 Loop time of 409.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.794 hours/ns, 2.441 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.78 | 408.78 | 408.78 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17356 | 0.17356 | 0.17356 | 0.0 | 0.04 Output | 5.25e-05 | 5.25e-05 | 5.25e-05 | 0.0 | 0.00 Modify | 0.63138 | 0.63138 | 0.63138 | 0.0 | 0.15 Other | | 0.0764 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58065.998 -58065.998 -58417.597 -58417.597 340.0537 340.0537 45685.934 45685.934 983.41475 983.41475 4000 -58069.727 -58069.727 -58401.956 -58401.956 321.31958 321.31958 45705.355 45705.355 -95.846738 -95.846738 Loop time of 390.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.345 hours/ns, 2.564 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.18 | 389.18 | 389.18 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 0.05 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.58504 | 0.58504 | 0.58504 | 0.0 | 0.15 Other | | 0.09563 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191908 Ave neighs/atom = 273.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58069.727 -58069.727 -58401.956 -58401.956 321.31958 321.31958 45705.355 45705.355 -95.846738 -95.846738 5000 -58074.496 -58074.496 -58411.522 -58411.522 325.95868 325.95868 45710.497 45710.497 -997.09354 -997.09354 Loop time of 376.688 on 1 procs for 1000 steps with 8000 atoms Performance: 0.229 ns/day, 104.635 hours/ns, 2.655 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.04 | 376.04 | 376.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13471 | 0.13471 | 0.13471 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.46111 | 0.46111 | 0.46111 | 0.0 | 0.12 Other | | 0.05579 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191878 Ave neighs/atom = 273.98475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.705512480682, Press = -452.966240223539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58074.496 -58074.496 -58411.522 -58411.522 325.95868 325.95868 45710.497 45710.497 -997.09354 -997.09354 6000 -58064.202 -58064.202 -58409.268 -58409.268 333.73475 333.73475 45665.063 45665.063 3546.6286 3546.6286 Loop time of 345.437 on 1 procs for 1000 steps with 8000 atoms Performance: 0.250 ns/day, 95.955 hours/ns, 2.895 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.67 | 344.67 | 344.67 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 0.04 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.56744 | 0.56744 | 0.56744 | 0.0 | 0.16 Other | | 0.05567 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191890 Ave neighs/atom = 273.98625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.722339435238, Press = -12.9560823675044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58064.202 -58064.202 -58409.268 -58409.268 333.73475 333.73475 45665.063 45665.063 3546.6286 3546.6286 7000 -58076.515 -58076.515 -58415.071 -58415.071 327.43891 327.43891 45711.515 45711.515 -1158.7937 -1158.7937 Loop time of 332.191 on 1 procs for 1000 steps with 8000 atoms Performance: 0.260 ns/day, 92.275 hours/ns, 3.010 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.53 | 331.53 | 331.53 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16563 | 0.16563 | 0.16563 | 0.0 | 0.05 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.4428 | 0.4428 | 0.4428 | 0.0 | 0.13 Other | | 0.05541 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.988128497668, Press = 47.1319801722576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58076.515 -58076.515 -58415.071 -58415.071 327.43891 327.43891 45711.515 45711.515 -1158.7937 -1158.7937 8000 -58065.565 -58065.565 -58410.101 -58410.101 333.22314 333.22314 45723.333 45723.333 -2056.4999 -2056.4999 Loop time of 344.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.251 ns/day, 95.789 hours/ns, 2.900 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.07 | 344.07 | 344.07 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.05 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.53091 | 0.53091 | 0.53091 | 0.0 | 0.15 Other | | 0.07551 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.098470206401, Press = -19.032562692944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58065.565 -58065.565 -58410.101 -58410.101 333.22314 333.22314 45723.333 45723.333 -2056.4999 -2056.4999 9000 -58072.887 -58072.887 -58418.454 -58418.454 334.21897 334.21897 45684.353 45684.353 1204.4333 1204.4333 Loop time of 329.618 on 1 procs for 1000 steps with 8000 atoms Performance: 0.262 ns/day, 91.561 hours/ns, 3.034 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.93 | 328.93 | 328.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08447 | 0.08447 | 0.08447 | 0.0 | 0.03 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.55807 | 0.55807 | 0.55807 | 0.0 | 0.17 Other | | 0.0407 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191866 Ave neighs/atom = 273.98325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.015017157866, Press = -2.04648017460034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58072.887 -58072.887 -58418.454 -58418.454 334.21897 334.21897 45684.353 45684.353 1204.4333 1204.4333 10000 -58072.794 -58072.794 -58419.445 -58419.445 335.26757 335.26757 45701.786 45701.786 -375.65306 -375.65306 Loop time of 326.006 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.557 hours/ns, 3.067 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.43 | 325.43 | 325.43 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.03 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.42928 | 0.42928 | 0.42928 | 0.0 | 0.13 Other | | 0.04581 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191872 Ave neighs/atom = 273.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.133735155872, Press = 3.54391227819075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58072.794 -58072.794 -58419.445 -58419.445 335.26757 335.26757 45701.786 45701.786 -375.65306 -375.65306 11000 -58063.949 -58063.949 -58414.06 -58414.06 338.61411 338.61411 45715.683 45715.683 -1227.4792 -1227.4792 Loop time of 340.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.254 ns/day, 94.560 hours/ns, 2.938 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.59 | 339.59 | 339.59 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16369 | 0.16369 | 0.16369 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.56887 | 0.56887 | 0.56887 | 0.0 | 0.17 Other | | 0.09542 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191888 Ave neighs/atom = 273.98600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.126629339813, Press = -4.87057058035396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58063.949 -58063.949 -58414.06 -58414.06 338.61411 338.61411 45715.683 45715.683 -1227.4792 -1227.4792 12000 -58072.869 -58072.869 -58418.33 -58418.33 334.11722 334.11722 45679.825 45679.825 1580.5306 1580.5306 Loop time of 341.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.253 ns/day, 94.889 hours/ns, 2.927 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 340.91 | 340.91 | 340.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12289 | 0.12289 | 0.12289 | 0.0 | 0.04 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.50643 | 0.50643 | 0.50643 | 0.0 | 0.15 Other | | 0.05567 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191904 Ave neighs/atom = 273.98800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.288403549441, Press = -3.74445630953908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58072.869 -58072.869 -58418.33 -58418.33 334.11722 334.11722 45679.825 45679.825 1580.5306 1580.5306 13000 -58065.198 -58065.198 -58414.949 -58414.949 338.2666 338.2666 45702.209 45702.209 -140.34123 -140.34123 Loop time of 321.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.269 ns/day, 89.226 hours/ns, 3.113 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.56 | 320.56 | 320.56 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.43796 | 0.43796 | 0.43796 | 0.0 | 0.14 Other | | 0.03572 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.41941721086, Press = 9.56305984006775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58065.198 -58065.198 -58414.949 -58414.949 338.2666 338.2666 45702.209 45702.209 -140.34123 -140.34123 14000 -58074.575 -58074.575 -58419.235 -58419.235 333.34261 333.34261 45734.342 45734.342 -3440.5602 -3440.5602 Loop time of 315.869 on 1 procs for 1000 steps with 8000 atoms Performance: 0.274 ns/day, 87.741 hours/ns, 3.166 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.13 | 315.13 | 315.13 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10318 | 0.10318 | 0.10318 | 0.0 | 0.03 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.55859 | 0.55859 | 0.55859 | 0.0 | 0.18 Other | | 0.07535 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191906 Ave neighs/atom = 273.98825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.341918117223, Press = -6.64912798391439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58074.575 -58074.575 -58419.235 -58419.235 333.34261 333.34261 45734.342 45734.342 -3440.5602 -3440.5602 15000 -58075.123 -58075.123 -58418.021 -58418.021 331.63888 331.63888 45666.646 45666.646 2707.0083 2707.0083 Loop time of 294.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.294 ns/day, 81.714 hours/ns, 3.399 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 293.51 | 293.51 | 293.51 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.48139 | 0.48139 | 0.48139 | 0.0 | 0.16 Other | | 0.05147 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191890 Ave neighs/atom = 273.98625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.315359456031, Press = -4.68720711596929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58075.123 -58075.123 -58418.021 -58418.021 331.63888 331.63888 45666.646 45666.646 2707.0083 2707.0083 16000 -58070.458 -58070.458 -58415.695 -58415.695 333.90111 333.90111 45696.946 45696.946 263.30759 263.30759 Loop time of 285.646 on 1 procs for 1000 steps with 8000 atoms Performance: 0.302 ns/day, 79.346 hours/ns, 3.501 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.05 | 285.05 | 285.05 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.04 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.4158 | 0.4158 | 0.4158 | 0.0 | 0.15 Other | | 0.0555 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.133527206749, Press = 6.59297783943713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58070.458 -58070.458 -58415.695 -58415.695 333.90111 333.90111 45696.946 45696.946 263.30759 263.30759 17000 -58075.992 -58075.992 -58416.682 -58416.682 329.50266 329.50266 45722.932 45722.932 -2299.7904 -2299.7904 Loop time of 287.009 on 1 procs for 1000 steps with 8000 atoms Performance: 0.301 ns/day, 79.725 hours/ns, 3.484 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.35 | 286.35 | 286.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10309 | 0.10309 | 0.10309 | 0.0 | 0.04 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.52173 | 0.52173 | 0.52173 | 0.0 | 0.18 Other | | 0.03535 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.109799871088, Press = -3.7089624538667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58075.992 -58075.992 -58416.682 -58416.682 329.50266 329.50266 45722.932 45722.932 -2299.7904 -2299.7904 18000 -58066.545 -58066.545 -58417.208 -58417.208 339.14851 339.14851 45678.051 45678.051 2128.4759 2128.4759 Loop time of 289.134 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.315 hours/ns, 3.459 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.48 | 288.48 | 288.48 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19189 | 0.19189 | 0.19189 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.39044 | 0.39044 | 0.39044 | 0.0 | 0.14 Other | | 0.07576 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.001921680837, Press = -2.47644600717354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58066.545 -58066.545 -58417.208 -58417.208 339.14851 339.14851 45678.051 45678.051 2128.4759 2128.4759 19000 -58077.676 -58077.676 -58418.368 -58418.368 329.50431 329.50431 45696.794 45696.794 17.654868 17.654868 Loop time of 287.144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.301 ns/day, 79.762 hours/ns, 3.483 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.37 | 286.37 | 286.37 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.04 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.56362 | 0.56362 | 0.56362 | 0.0 | 0.20 Other | | 0.08025 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.942932068688, Press = 4.57845577480493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58077.676 -58077.676 -58418.368 -58418.368 329.50431 329.50431 45696.794 45696.794 17.654868 17.654868 20000 -58069.586 -58069.586 -58415.798 -58415.798 334.84385 334.84385 45734.947 45734.947 -3307.3852 -3307.3852 Loop time of 284.828 on 1 procs for 1000 steps with 8000 atoms Performance: 0.303 ns/day, 79.119 hours/ns, 3.511 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.07 | 284.07 | 284.07 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.52307 | 0.52307 | 0.52307 | 0.0 | 0.18 Other | | 0.1055 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.951590764984, Press = -4.08071345598263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58069.586 -58069.586 -58415.798 -58415.798 334.84385 334.84385 45734.947 45734.947 -3307.3852 -3307.3852 21000 -58071.55 -58071.55 -58417.198 -58417.198 334.29762 334.29762 45658.814 45658.814 3727.0524 3727.0524 Loop time of 277.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.311 ns/day, 77.125 hours/ns, 3.602 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.99 | 276.99 | 276.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.04 Output | 7.28e-05 | 7.28e-05 | 7.28e-05 | 0.0 | 0.00 Modify | 0.50351 | 0.50351 | 0.50351 | 0.0 | 0.18 Other | | 0.03548 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191880 Ave neighs/atom = 273.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.994187218203, Press = -3.19706434588339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58071.55 -58071.55 -58417.198 -58417.198 334.29762 334.29762 45658.814 45658.814 3727.0524 3727.0524 22000 -58076.017 -58076.017 -58417.349 -58417.349 330.12337 330.12337 45695.688 45695.688 137.66349 137.66349 Loop time of 266.471 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.020 hours/ns, 3.753 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.86 | 265.86 | 265.86 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.05 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.4335 | 0.4335 | 0.4335 | 0.0 | 0.16 Other | | 0.05566 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.058273670725, Press = 3.7084136497962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58076.017 -58076.017 -58417.349 -58417.349 330.12337 330.12337 45695.688 45695.688 137.66349 137.66349 23000 -58065.071 -58065.071 -58413.506 -58413.506 336.99255 336.99255 45717.173 45717.173 -1403.2989 -1403.2989 Loop time of 258.031 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.675 hours/ns, 3.876 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.48 | 257.48 | 257.48 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.41043 | 0.41043 | 0.41043 | 0.0 | 0.16 Other | | 0.04141 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191886 Ave neighs/atom = 273.98575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.050232179251, Press = -1.44412669402025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58065.071 -58065.071 -58413.506 -58413.506 336.99255 336.99255 45717.173 45717.173 -1403.2989 -1403.2989 24000 -58072.724 -58072.724 -58414.819 -58414.819 330.86199 330.86199 45687.446 45687.446 1064.6043 1064.6043 Loop time of 261.769 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.714 hours/ns, 3.820 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.21 | 261.21 | 261.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.40656 | 0.40656 | 0.40656 | 0.0 | 0.16 Other | | 0.03538 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191902 Ave neighs/atom = 273.98775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.003830414071, Press = -0.888409906274354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58072.724 -58072.724 -58414.819 -58414.819 330.86199 330.86199 45687.446 45687.446 1064.6043 1064.6043 25000 -58068.227 -58068.227 -58411.335 -58411.335 331.84175 331.84175 45698.743 45698.743 263.08093 263.08093 Loop time of 264.663 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.518 hours/ns, 3.778 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.11 | 264.11 | 264.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083004 | 0.083004 | 0.083004 | 0.0 | 0.03 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.43461 | 0.43461 | 0.43461 | 0.0 | 0.16 Other | | 0.03506 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.974095959597, Press = 2.16480235868607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58068.227 -58068.227 -58411.335 -58411.335 331.84175 331.84175 45698.743 45698.743 263.08093 263.08093 26000 -58072.157 -58072.157 -58414.017 -58414.017 330.63429 330.63429 45756.603 45756.603 -5224.4355 -5224.4355 Loop time of 257.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.336 ns/day, 71.500 hours/ns, 3.885 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.84 | 256.84 | 256.84 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 0.04 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.37658 | 0.37658 | 0.37658 | 0.0 | 0.15 Other | | 0.07523 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.902429872155, Press = -3.02692387924046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58072.157 -58072.157 -58414.017 -58414.017 330.63429 330.63429 45756.603 45756.603 -5224.4355 -5224.4355 27000 -58072.84 -58072.84 -58416.786 -58416.786 332.65203 332.65203 45668.17 45668.17 2918.2614 2918.2614 Loop time of 241.928 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.202 hours/ns, 4.133 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.44 | 241.44 | 241.44 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083705 | 0.083705 | 0.083705 | 0.0 | 0.03 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.35068 | 0.35068 | 0.35068 | 0.0 | 0.14 Other | | 0.0553 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19183e+06 ave 2.19183e+06 max 2.19183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191832 Ave neighs/atom = 273.97900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.905181485207, Press = -2.79550491396197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58072.84 -58072.84 -58416.786 -58416.786 332.65203 332.65203 45668.17 45668.17 2918.2614 2918.2614 28000 -58071.226 -58071.226 -58417.053 -58417.053 334.47141 334.47141 45696.117 45696.117 246.98635 246.98635 Loop time of 244.589 on 1 procs for 1000 steps with 8000 atoms Performance: 0.353 ns/day, 67.941 hours/ns, 4.088 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.03 | 244.03 | 244.03 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085683 | 0.085683 | 0.085683 | 0.0 | 0.04 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.41528 | 0.41528 | 0.41528 | 0.0 | 0.17 Other | | 0.05539 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841806224844, Press = 2.33944774583079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58071.226 -58071.226 -58417.053 -58417.053 334.47141 334.47141 45696.117 45696.117 246.98635 246.98635 29000 -58072.159 -58072.159 -58417.372 -58417.372 333.87708 333.87708 45717.818 45717.818 -1684.4786 -1684.4786 Loop time of 244.673 on 1 procs for 1000 steps with 8000 atoms Performance: 0.353 ns/day, 67.965 hours/ns, 4.087 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.18 | 244.18 | 244.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.04 Output | 5.1e-05 | 5.1e-05 | 5.1e-05 | 0.0 | 0.00 Modify | 0.35494 | 0.35494 | 0.35494 | 0.0 | 0.15 Other | | 0.0353 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85835894766, Press = -1.08274617598688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58072.159 -58072.159 -58417.372 -58417.372 333.87708 333.87708 45717.818 45717.818 -1684.4786 -1684.4786 30000 -58067.223 -58067.223 -58416.997 -58416.997 338.28876 338.28876 45684.157 45684.157 1579.6612 1579.6612 Loop time of 252.319 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.089 hours/ns, 3.963 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.82 | 251.82 | 251.82 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12417 | 0.12417 | 0.12417 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.3408 | 0.3408 | 0.3408 | 0.0 | 0.14 Other | | 0.03555 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.98550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.850237446782, Press = -1.2457737548128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58067.223 -58067.223 -58416.997 -58416.997 338.28876 338.28876 45684.157 45684.157 1579.6612 1579.6612 31000 -58078.548 -58078.548 -58418.29 -58418.29 328.58541 328.58541 45689.637 45689.637 603.30353 603.30353 Loop time of 254.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.587 hours/ns, 3.935 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.52 | 253.52 | 253.52 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.44371 | 0.44371 | 0.44371 | 0.0 | 0.17 Other | | 0.0375 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.830573857693, Press = 4.73456189312765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58078.548 -58078.548 -58418.29 -58418.29 328.58541 328.58541 45689.637 45689.637 603.30353 603.30353 32000 -58068.362 -58068.362 -58414.93 -58414.93 335.18813 335.18813 45748.708 45748.708 -4410.8093 -4410.8093 Loop time of 257.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.618 hours/ns, 3.879 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.32 | 257.32 | 257.32 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089002 | 0.089002 | 0.089002 | 0.0 | 0.03 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.38048 | 0.38048 | 0.38048 | 0.0 | 0.15 Other | | 0.03674 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.813224500223, Press = -1.85991785142576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58068.362 -58068.362 -58414.93 -58414.93 335.18813 335.18813 45748.708 45748.708 -4410.8093 -4410.8093 33000 -58073.039 -58073.039 -58418.995 -58418.995 334.59582 334.59582 45678.409 45678.409 1780.3872 1780.3872 Loop time of 262.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.329 ns/day, 73.011 hours/ns, 3.805 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.24 | 262.24 | 262.24 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090658 | 0.090658 | 0.090658 | 0.0 | 0.03 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.47121 | 0.47121 | 0.47121 | 0.0 | 0.18 Other | | 0.03804 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191886 Ave neighs/atom = 273.98575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.868806470245, Press = -1.58178829415459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58073.039 -58073.039 -58418.995 -58418.995 334.59582 334.59582 45678.409 45678.409 1780.3872 1780.3872 34000 -58063.662 -58063.662 -58412.352 -58412.352 337.23977 337.23977 45696.514 45696.514 551.32108 551.32108 Loop time of 255.322 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.923 hours/ns, 3.917 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.76 | 254.76 | 254.76 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088081 | 0.088081 | 0.088081 | 0.0 | 0.03 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.41448 | 0.41448 | 0.41448 | 0.0 | 0.16 Other | | 0.06389 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191904 Ave neighs/atom = 273.98800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.913194651729, Press = 1.84741063172339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58063.662 -58063.662 -58412.352 -58412.352 337.23977 337.23977 45696.514 45696.514 551.32108 551.32108 35000 -58074.248 -58074.248 -58416.64 -58416.64 331.14822 331.14822 45722.877 45722.877 -2377.9629 -2377.9629 Loop time of 257.365 on 1 procs for 1000 steps with 8000 atoms Performance: 0.336 ns/day, 71.490 hours/ns, 3.886 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.84 | 256.84 | 256.84 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091096 | 0.091096 | 0.091096 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.39335 | 0.39335 | 0.39335 | 0.0 | 0.15 Other | | 0.03679 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191886 Ave neighs/atom = 273.98575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.951757197604, Press = -0.721665178649333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58074.248 -58074.248 -58416.64 -58416.64 331.14822 331.14822 45722.877 45722.877 -2377.9629 -2377.9629 36000 -58068.889 -58068.889 -58411.623 -58411.623 331.47924 331.47924 45675.943 45675.943 2471.3929 2471.3929 Loop time of 264.241 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.400 hours/ns, 3.784 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.6 | 263.6 | 263.6 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.04 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.497 | 0.497 | 0.497 | 0.0 | 0.19 Other | | 0.03686 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191888 Ave neighs/atom = 273.98600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.96824299811, Press = -1.78669956085667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58068.889 -58068.889 -58411.623 -58411.623 331.47924 331.47924 45675.943 45675.943 2471.3929 2471.3929 37000 -58071.908 -58071.908 -58414.292 -58414.292 331.14135 331.14135 45671.445 45671.445 2668.5523 2668.5523 Loop time of 262.921 on 1 procs for 1000 steps with 8000 atoms Performance: 0.329 ns/day, 73.034 hours/ns, 3.803 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.26 | 262.26 | 262.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.06 Output | 6.05e-05 | 6.05e-05 | 6.05e-05 | 0.0 | 0.00 Modify | 0.4326 | 0.4326 | 0.4326 | 0.0 | 0.16 Other | | 0.05777 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.981432737056, Press = 6.14311794881376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58071.908 -58071.908 -58414.292 -58414.292 331.14135 331.14135 45671.445 45671.445 2668.5523 2668.5523 38000 -58067.585 -58067.585 -58414.103 -58414.103 335.13948 335.13948 45738.963 45738.963 -3650.4201 -3650.4201 Loop time of 238.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.363 ns/day, 66.199 hours/ns, 4.196 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.81 | 237.81 | 237.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.05 Output | 6.83e-05 | 6.83e-05 | 6.83e-05 | 0.0 | 0.00 Modify | 0.36045 | 0.36045 | 0.36045 | 0.0 | 0.15 Other | | 0.03725 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.939557040619, Press = -0.63485057515041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58067.585 -58067.585 -58414.103 -58414.103 335.13948 335.13948 45738.963 45738.963 -3650.4201 -3650.4201 39000 -58073.049 -58073.049 -58415.014 -58415.014 330.73646 330.73646 45679.674 45679.674 1854.2093 1854.2093 Loop time of 238.487 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.246 hours/ns, 4.193 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.98 | 237.98 | 237.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089733 | 0.089733 | 0.089733 | 0.0 | 0.04 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.3808 | 0.3808 | 0.3808 | 0.0 | 0.16 Other | | 0.03739 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191878 Ave neighs/atom = 273.98475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.939345939085, Press = -0.949343424425947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58073.049 -58073.049 -58415.014 -58415.014 330.73646 330.73646 45679.674 45679.674 1854.2093 1854.2093 40000 -58061.058 -58061.058 -58409.811 -58409.811 337.3003 337.3003 45700.692 45700.692 381.16208 381.16208 Loop time of 242.485 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.357 hours/ns, 4.124 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.99 | 241.99 | 241.99 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.05 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.34591 | 0.34591 | 0.34591 | 0.0 | 0.14 Other | | 0.03661 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.98550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.969481627848, Press = 1.70927855804878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58061.058 -58061.058 -58409.811 -58409.811 337.3003 337.3003 45700.692 45700.692 381.16208 381.16208 41000 -58073.134 -58073.134 -58415.054 -58415.054 330.69248 330.69248 45724.915 45724.915 -2358.0449 -2358.0449 Loop time of 239.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.489 hours/ns, 4.178 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.75 | 238.75 | 238.75 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087782 | 0.087782 | 0.087782 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.46692 | 0.46692 | 0.46692 | 0.0 | 0.20 Other | | 0.05921 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.98550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.998747423324, Press = -0.693597167713659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58073.134 -58073.134 -58415.054 -58415.054 330.69248 330.69248 45724.915 45724.915 -2358.0449 -2358.0449 42000 -58068.144 -58068.144 -58413.867 -58413.867 334.37052 334.37052 45666.929 45666.929 3212.0799 3212.0799 Loop time of 237.222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.895 hours/ns, 4.215 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.76 | 236.76 | 236.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086429 | 0.086429 | 0.086429 | 0.0 | 0.04 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.34081 | 0.34081 | 0.34081 | 0.0 | 0.14 Other | | 0.03689 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191880 Ave neighs/atom = 273.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.030539623805, Press = -1.59547814438037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58068.144 -58068.144 -58413.867 -58413.867 334.37052 334.37052 45666.929 45666.929 3212.0799 3212.0799 43000 -58073.859 -58073.859 -58422.78 -58422.78 337.46376 337.46376 45685.384 45685.384 976.79583 976.79583 Loop time of 237.098 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.861 hours/ns, 4.218 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.56 | 236.56 | 236.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089776 | 0.089776 | 0.089776 | 0.0 | 0.04 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.41364 | 0.41364 | 0.41364 | 0.0 | 0.17 Other | | 0.03694 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.062227938851, Press = 3.6180251647888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58073.859 -58073.859 -58422.78 -58422.78 337.46376 337.46376 45685.384 45685.384 976.79583 976.79583 44000 -58063.957 -58063.957 -58410.225 -58410.225 334.89694 334.89694 45727.058 45727.058 -2026.1559 -2026.1559 Loop time of 235.423 on 1 procs for 1000 steps with 8000 atoms Performance: 0.367 ns/day, 65.395 hours/ns, 4.248 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.87 | 234.87 | 234.87 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13726 | 0.13726 | 0.13726 | 0.0 | 0.06 Output | 9.08e-05 | 9.08e-05 | 9.08e-05 | 0.0 | 0.00 Modify | 0.3591 | 0.3591 | 0.3591 | 0.0 | 0.15 Other | | 0.0567 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.075456281852, Press = -0.317384890801476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58063.957 -58063.957 -58410.225 -58410.225 334.89694 334.89694 45727.058 45727.058 -2026.1559 -2026.1559 45000 -58073.968 -58073.968 -58418.37 -58418.37 333.09318 333.09318 45684.109 45684.109 1373.1178 1373.1178 Loop time of 216.972 on 1 procs for 1000 steps with 8000 atoms Performance: 0.398 ns/day, 60.270 hours/ns, 4.609 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.52 | 216.52 | 216.52 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087065 | 0.087065 | 0.087065 | 0.0 | 0.04 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.32685 | 0.32685 | 0.32685 | 0.0 | 0.15 Other | | 0.03716 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191876 Ave neighs/atom = 273.98450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.079026395037, Press = -0.593099086431352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58073.968 -58073.968 -58418.37 -58418.37 333.09318 333.09318 45684.109 45684.109 1373.1178 1373.1178 46000 -58067.94 -58067.94 -58413.289 -58413.289 334.00856 334.00856 45695.447 45695.447 653.33156 653.33156 Loop time of 201.032 on 1 procs for 1000 steps with 8000 atoms Performance: 0.430 ns/day, 55.842 hours/ns, 4.974 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.59 | 200.59 | 200.59 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086601 | 0.086601 | 0.086601 | 0.0 | 0.04 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.31834 | 0.31834 | 0.31834 | 0.0 | 0.16 Other | | 0.03653 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191908 Ave neighs/atom = 273.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.084077820726, Press = 1.3519818169368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58067.94 -58067.94 -58413.289 -58413.289 334.00856 334.00856 45695.447 45695.447 653.33156 653.33156 47000 -58060.749 -58060.749 -58406.599 -58406.599 334.49299 334.49299 45741.655 45741.655 -3275.7893 -3275.7893 Loop time of 245.226 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.118 hours/ns, 4.078 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.68 | 244.68 | 244.68 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 0.04 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.4005 | 0.4005 | 0.4005 | 0.0 | 0.16 Other | | 0.03628 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191886 Ave neighs/atom = 273.98575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.08459670238, Press = -0.752818353105542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58060.749 -58060.749 -58406.599 -58406.599 334.49299 334.49299 45741.655 45741.655 -3275.7893 -3275.7893 48000 -58071.773 -58071.773 -58418.751 -58418.751 335.58407 335.58407 45650.822 45650.822 4407.3936 4407.3936 Loop time of 280.444 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.901 hours/ns, 3.566 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.98 | 279.98 | 279.98 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087172 | 0.087172 | 0.087172 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.34059 | 0.34059 | 0.34059 | 0.0 | 0.12 Other | | 0.03683 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19186e+06 ave 2.19186e+06 max 2.19186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191858 Ave neighs/atom = 273.98225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.109021950345, Press = -1.91240740810509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58071.773 -58071.773 -58418.751 -58418.751 335.58407 335.58407 45650.822 45650.822 4407.3936 4407.3936 49000 -58068.84 -58068.84 -58418.093 -58418.093 337.78487 337.78487 45695.717 45695.717 321.98947 321.98947 Loop time of 270.353 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 75.098 hours/ns, 3.699 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.78 | 269.78 | 269.78 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087844 | 0.087844 | 0.087844 | 0.0 | 0.03 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.44892 | 0.44892 | 0.44892 | 0.0 | 0.17 Other | | 0.03669 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.106913658856, Press = 1.49773124514474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58068.84 -58068.84 -58418.093 -58418.093 337.78487 337.78487 45695.717 45695.717 321.98947 321.98947 50000 -58079.6 -58079.6 -58414.997 -58414.997 324.38371 324.38371 45711.818 45711.818 -1255.261 -1255.261 Loop time of 252.853 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.237 hours/ns, 3.955 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.3 | 252.3 | 252.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087575 | 0.087575 | 0.087575 | 0.0 | 0.03 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.40799 | 0.40799 | 0.40799 | 0.0 | 0.16 Other | | 0.05768 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45700.0990569238 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0