# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 -58506.254 -58506.254 -58767.999 -58767.999 253.15 253.15 45384.8 45384.8 6160.0809 6160.0809 1000 -58219.753 -58219.753 -58497.389 -58497.389 268.51967 268.51967 45642.201 45642.201 -1248.5822 -1248.5822 Loop time of 390.995 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.610 hours/ns, 2.558 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.13 | 390.13 | 390.13 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.04 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.60859 | 0.60859 | 0.60859 | 0.0 | 0.16 Other | | 0.09608 | | | 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: 2.19200e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58219.753 -58219.753 -58497.389 -58497.389 268.51967 268.51967 45642.201 45642.201 -1248.5822 -1248.5822 2000 -58246.642 -58246.642 -58505.11 -58505.11 249.98095 249.98095 45634.767 45634.767 -1513.275 -1513.275 Loop time of 412.561 on 1 procs for 1000 steps with 8000 atoms Performance: 0.209 ns/day, 114.600 hours/ns, 2.424 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.57 | 411.57 | 411.57 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18825 | 0.18825 | 0.18825 | 0.0 | 0.05 Output | 6e-05 | 6e-05 | 6e-05 | 0.0 | 0.00 Modify | 0.71063 | 0.71063 | 0.71063 | 0.0 | 0.17 Other | | 0.08773 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58246.642 -58246.642 -58505.11 -58505.11 249.98095 249.98095 45634.767 45634.767 -1513.275 -1513.275 3000 -58235.542 -58235.542 -58511.617 -58511.617 267.00973 267.00973 45612.042 45612.042 730.13644 730.13644 Loop time of 401.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.527 hours/ns, 2.491 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.68 | 400.68 | 400.68 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20559 | 0.20559 | 0.20559 | 0.0 | 0.05 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.56589 | 0.56589 | 0.56589 | 0.0 | 0.14 Other | | 0.04659 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58235.542 -58235.542 -58511.617 -58511.617 267.00973 267.00973 45612.042 45612.042 730.13644 730.13644 4000 -58237.731 -58237.731 -58503.581 -58503.581 257.12017 257.12017 45617.197 45617.197 415.90513 415.90513 Loop time of 389.134 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.093 hours/ns, 2.570 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.37 | 388.37 | 388.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.04 Output | 5.77e-05 | 5.77e-05 | 5.77e-05 | 0.0 | 0.00 Modify | 0.53094 | 0.53094 | 0.53094 | 0.0 | 0.14 Other | | 0.06621 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191996 Ave neighs/atom = 273.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58237.731 -58237.731 -58503.581 -58503.581 257.12017 257.12017 45617.197 45617.197 415.90513 415.90513 5000 -58242.02 -58242.02 -58507.682 -58507.682 256.93815 256.93815 45647.32 45647.32 -2673.2593 -2673.2593 Loop time of 372.065 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.351 hours/ns, 2.688 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.23 | 371.23 | 371.23 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15638 | 0.15638 | 0.15638 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.61198 | 0.61198 | 0.61198 | 0.0 | 0.16 Other | | 0.06675 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.756036588745, Press = 572.328276906663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58242.02 -58242.02 -58507.682 -58507.682 256.93815 256.93815 45647.32 45647.32 -2673.2593 -2673.2593 6000 -58233.687 -58233.687 -58501.119 -58501.119 258.65016 258.65016 45627.618 45627.618 -331.09925 -331.09925 Loop time of 359.423 on 1 procs for 1000 steps with 8000 atoms Performance: 0.240 ns/day, 99.840 hours/ns, 2.782 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.71 | 358.71 | 358.71 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.03 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.52378 | 0.52378 | 0.52378 | 0.0 | 0.15 Other | | 0.07583 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191986 Ave neighs/atom = 273.99825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836425001836, Press = -33.5107680325441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58233.687 -58233.687 -58501.119 -58501.119 258.65016 258.65016 45627.618 45627.618 -331.09925 -331.09925 7000 -58243.143 -58243.143 -58504.926 -58504.926 253.18727 253.18727 45584.705 45584.705 3251.5428 3251.5428 Loop time of 325.782 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.495 hours/ns, 3.070 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.06 | 325.06 | 325.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19457 | 0.19457 | 0.19457 | 0.0 | 0.06 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.49028 | 0.49028 | 0.49028 | 0.0 | 0.15 Other | | 0.03539 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191996 Ave neighs/atom = 273.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.016707493185, Press = 32.371767169391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58243.143 -58243.143 -58504.926 -58504.926 253.18727 253.18727 45584.705 45584.705 3251.5428 3251.5428 8000 -58234.979 -58234.979 -58497.577 -58497.577 253.97465 253.97465 45628.793 45628.793 -384.40241 -384.40241 Loop time of 317.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.272 ns/day, 88.308 hours/ns, 3.146 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.19 | 317.19 | 317.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.58082 | 0.58082 | 0.58082 | 0.0 | 0.18 Other | | 0.03529 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191996 Ave neighs/atom = 273.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.106417296257, Press = 25.5052935110347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58234.979 -58234.979 -58497.577 -58497.577 253.97465 253.97465 45628.793 45628.793 -384.40241 -384.40241 9000 -58239.838 -58239.838 -58498.082 -58498.082 249.76396 249.76396 45630.932 45630.932 -662.84355 -662.84355 Loop time of 328.037 on 1 procs for 1000 steps with 8000 atoms Performance: 0.263 ns/day, 91.121 hours/ns, 3.048 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.43 | 327.43 | 327.43 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1271 | 0.1271 | 0.1271 | 0.0 | 0.04 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.44492 | 0.44492 | 0.44492 | 0.0 | 0.14 Other | | 0.03604 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.040925843252, Press = 9.58119089749012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58239.838 -58239.838 -58498.082 -58498.082 249.76396 249.76396 45630.932 45630.932 -662.84355 -662.84355 10000 -58240.861 -58240.861 -58502.651 -58502.651 253.19358 253.19358 45610.178 45610.178 1105.5304 1105.5304 Loop time of 326.466 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.685 hours/ns, 3.063 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.74 | 325.74 | 325.74 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.55161 | 0.55161 | 0.55161 | 0.0 | 0.17 Other | | 0.0355 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.126132401241, Press = 6.7731272386676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58240.861 -58240.861 -58502.651 -58502.651 253.19358 253.19358 45610.178 45610.178 1105.5304 1105.5304 11000 -58233.675 -58233.675 -58501.07 -58501.07 258.6149 258.6149 45611.969 45611.969 1120.8988 1120.8988 Loop time of 327.685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 91.024 hours/ns, 3.052 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.98 | 326.98 | 326.98 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18964 | 0.18964 | 0.18964 | 0.0 | 0.06 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.48185 | 0.48185 | 0.48185 | 0.0 | 0.15 Other | | 0.03576 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.088977961227, Press = 16.4938604407432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58233.675 -58233.675 -58501.07 -58501.07 258.6149 258.6149 45611.969 45611.969 1120.8988 1120.8988 12000 -58241.24 -58241.24 -58498.293 -58498.293 248.61169 248.61169 45654.403 45654.403 -3008.2141 -3008.2141 Loop time of 334.718 on 1 procs for 1000 steps with 8000 atoms Performance: 0.258 ns/day, 92.977 hours/ns, 2.988 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.89 | 333.89 | 333.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17347 | 0.17347 | 0.17347 | 0.0 | 0.05 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.6021 | 0.6021 | 0.6021 | 0.0 | 0.18 Other | | 0.05531 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179797883661, Press = 10.2996765721251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58241.24 -58241.24 -58498.293 -58498.293 248.61169 248.61169 45654.403 45654.403 -3008.2141 -3008.2141 13000 -58235.776 -58235.776 -58499.405 -58499.405 254.97204 254.97204 45632.061 45632.061 -823.30686 -823.30686 Loop time of 328.162 on 1 procs for 1000 steps with 8000 atoms Performance: 0.263 ns/day, 91.156 hours/ns, 3.047 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.61 | 327.61 | 327.61 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14351 | 0.14351 | 0.14351 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.37096 | 0.37096 | 0.37096 | 0.0 | 0.11 Other | | 0.03545 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.21297890945, Press = -1.79551560813465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58235.776 -58235.776 -58499.405 -58499.405 254.97204 254.97204 45632.061 45632.061 -823.30686 -823.30686 14000 -58242.501 -58242.501 -58502.285 -58502.285 251.25382 251.25382 45592.687 45592.687 2599.3662 2599.3662 Loop time of 322.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.524 hours/ns, 3.103 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.74 | 321.74 | 321.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.03 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.3627 | 0.3627 | 0.3627 | 0.0 | 0.11 Other | | 0.07556 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191988 Ave neighs/atom = 273.99850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172457557535, Press = 6.74821017711409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58242.501 -58242.501 -58502.285 -58502.285 251.25382 251.25382 45592.687 45592.687 2599.3662 2599.3662 15000 -58235.832 -58235.832 -58497.962 -58497.962 253.5225 253.5225 45631.033 45631.033 -689.82626 -689.82626 Loop time of 305.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.283 ns/day, 84.942 hours/ns, 3.270 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.17 | 305.17 | 305.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.03 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.46952 | 0.46952 | 0.46952 | 0.0 | 0.15 Other | | 0.04533 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.097951852284, Press = 9.963391408512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58235.832 -58235.832 -58497.962 -58497.962 253.5225 253.5225 45631.033 45631.033 -689.82626 -689.82626 16000 -58241.561 -58241.561 -58502.041 -58502.041 251.92639 251.92639 45638.468 45638.468 -1601.227 -1601.227 Loop time of 287.658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 79.905 hours/ns, 3.476 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.97 | 286.97 | 286.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12332 | 0.12332 | 0.12332 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.50424 | 0.50424 | 0.50424 | 0.0 | 0.18 Other | | 0.05551 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.994615675114, Press = 2.86291637683621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58241.561 -58241.561 -58502.041 -58502.041 251.92639 251.92639 45638.468 45638.468 -1601.227 -1601.227 17000 -58239.545 -58239.545 -58503.247 -58503.247 255.04336 255.04336 45613.39 45613.39 748.75766 748.75766 Loop time of 278.613 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.393 hours/ns, 3.589 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.93 | 277.93 | 277.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.05 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.49362 | 0.49362 | 0.49362 | 0.0 | 0.18 Other | | 0.05552 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191982 Ave neighs/atom = 273.99775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.993604279639, Press = 2.5832173883012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58239.545 -58239.545 -58503.247 -58503.247 255.04336 255.04336 45613.39 45613.39 748.75766 748.75766 18000 -58238.674 -58238.674 -58502.025 -58502.025 254.70248 254.70248 45616.816 45616.816 450.53223 450.53223 Loop time of 282.636 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.510 hours/ns, 3.538 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.99 | 281.99 | 281.99 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.47616 | 0.47616 | 0.47616 | 0.0 | 0.17 Other | | 0.0357 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957118563525, Press = 5.03782623372177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58238.674 -58238.674 -58502.025 -58502.025 254.70248 254.70248 45616.816 45616.816 450.53223 450.53223 19000 -58241.925 -58241.925 -58502.17 -58502.17 251.69986 251.69986 45623.832 45623.832 -141.02904 -141.02904 Loop time of 279.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.309 ns/day, 77.615 hours/ns, 3.579 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.77 | 278.77 | 278.77 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.44031 | 0.44031 | 0.44031 | 0.0 | 0.16 Other | | 0.03607 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.986260712043, Press = 4.15698208184785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58241.925 -58241.925 -58502.17 -58502.17 251.69986 251.69986 45623.832 45623.832 -141.02904 -141.02904 20000 -58237.686 -58237.686 -58502.153 -58502.153 255.7835 255.7835 45627.612 45627.612 -553.45189 -553.45189 Loop time of 288.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.248 hours/ns, 3.461 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.35 | 288.35 | 288.35 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.40268 | 0.40268 | 0.40268 | 0.0 | 0.14 Other | | 0.03534 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.976752986673, Press = 2.35692422933972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58237.686 -58237.686 -58502.153 -58502.153 255.7835 255.7835 45627.612 45627.612 -553.45189 -553.45189 21000 -58241.381 -58241.381 -58501.812 -58501.812 251.87937 251.87937 45604.733 45604.733 1547.7039 1547.7039 Loop time of 290.632 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.731 hours/ns, 3.441 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.1 | 290.1 | 290.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 0.04 Output | 7.32e-05 | 7.32e-05 | 7.32e-05 | 0.0 | 0.00 Modify | 0.3967 | 0.3967 | 0.3967 | 0.0 | 0.14 Other | | 0.03526 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.905515007655, Press = 3.06863512721222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58241.381 -58241.381 -58501.812 -58501.812 251.87937 251.87937 45604.733 45604.733 1547.7039 1547.7039 22000 -58237.827 -58237.827 -58500.125 -58500.125 253.6847 253.6847 45625.162 45625.162 -158.63196 -158.63196 Loop time of 270.364 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 75.101 hours/ns, 3.699 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.79 | 269.79 | 269.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10327 | 0.10327 | 0.10327 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.411 | 0.411 | 0.411 | 0.0 | 0.15 Other | | 0.05521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.88204076762, Press = 6.08768617912426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58237.827 -58237.827 -58500.125 -58500.125 253.6847 253.6847 45625.162 45625.162 -158.63196 -158.63196 23000 -58233.283 -58233.283 -58496.446 -58496.446 254.52095 254.52095 45660.294 45660.294 -3160.1719 -3160.1719 Loop time of 264.583 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.495 hours/ns, 3.780 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.97 | 263.97 | 263.97 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1439 | 0.1439 | 0.1439 | 0.0 | 0.05 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.43478 | 0.43478 | 0.43478 | 0.0 | 0.16 Other | | 0.03539 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191988 Ave neighs/atom = 273.99850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.87367650071, Press = 1.2729288432868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58233.283 -58233.283 -58496.446 -58496.446 254.52095 254.52095 45660.294 45660.294 -3160.1719 -3160.1719 24000 -58238.981 -58238.981 -58498.935 -58498.935 251.4173 251.4173 45609.125 45609.125 1430.944 1430.944 Loop time of 263.489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.191 hours/ns, 3.795 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.96 | 262.96 | 262.96 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.38887 | 0.38887 | 0.38887 | 0.0 | 0.15 Other | | 0.03501 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.911699614859, Press = -0.343823801378991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58238.981 -58238.981 -58498.935 -58498.935 251.4173 251.4173 45609.125 45609.125 1430.944 1430.944 25000 -58239.513 -58239.513 -58498.986 -58498.986 250.9533 250.9533 45610.421 45610.421 1233.4225 1233.4225 Loop time of 268.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.322 ns/day, 74.623 hours/ns, 3.722 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.12 | 268.12 | 268.12 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.34885 | 0.34885 | 0.34885 | 0.0 | 0.13 Other | | 0.05495 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192004 Ave neighs/atom = 274.00050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.986353259378, Press = 3.53886322694676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58239.513 -58239.513 -58498.986 -58498.986 250.9533 250.9533 45610.421 45610.421 1233.4225 1233.4225 26000 -58232.834 -58232.834 -58499.463 -58499.463 257.8736 257.8736 45632.641 45632.641 -923.44524 -923.44524 Loop time of 252.791 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.220 hours/ns, 3.956 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.25 | 252.25 | 252.25 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.37882 | 0.37882 | 0.37882 | 0.0 | 0.15 Other | | 0.03565 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.026425333344, Press = 2.60298504132628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58232.834 -58232.834 -58499.463 -58499.463 257.8736 257.8736 45632.641 45632.641 -923.44524 -923.44524 27000 -58237.457 -58237.457 -58498.225 -58498.225 252.2054 252.2054 45623.4 45623.4 217.40395 217.40395 Loop time of 241.476 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 67.077 hours/ns, 4.141 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.98 | 240.98 | 240.98 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08309 | 0.08309 | 0.08309 | 0.0 | 0.03 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.37407 | 0.37407 | 0.37407 | 0.0 | 0.15 Other | | 0.03543 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.012760092375, Press = 1.43268005438196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58237.457 -58237.457 -58498.225 -58498.225 252.2054 252.2054 45623.4 45623.4 217.40395 217.40395 28000 -58243.79 -58243.79 -58502.36 -58502.36 250.07958 250.07958 45596.05 45596.05 2374.6651 2374.6651 Loop time of 246.217 on 1 procs for 1000 steps with 8000 atoms Performance: 0.351 ns/day, 68.394 hours/ns, 4.061 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.71 | 245.71 | 245.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.05 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.3321 | 0.3321 | 0.3321 | 0.0 | 0.13 Other | | 0.05549 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998602172875, Press = 2.68008702055548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58243.79 -58243.79 -58502.36 -58502.36 250.07958 250.07958 45596.05 45596.05 2374.6651 2374.6651 29000 -58237.035 -58237.035 -58500.228 -58500.228 254.55115 254.55115 45635.392 45635.392 -1161.0355 -1161.0355 Loop time of 251.314 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.809 hours/ns, 3.979 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.79 | 250.79 | 250.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.37363 | 0.37363 | 0.37363 | 0.0 | 0.15 Other | | 0.03578 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191998 Ave neighs/atom = 273.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963139930461, Press = 5.50427385420999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58237.035 -58237.035 -58500.228 -58500.228 254.55115 254.55115 45635.392 45635.392 -1161.0355 -1161.0355 30000 -58240.946 -58240.946 -58500.08 -58500.08 250.62502 250.62502 45651.547 45651.547 -2730.7548 -2730.7548 Loop time of 240.798 on 1 procs for 1000 steps with 8000 atoms Performance: 0.359 ns/day, 66.888 hours/ns, 4.153 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.23 | 240.23 | 240.23 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.42512 | 0.42512 | 0.42512 | 0.0 | 0.18 Other | | 0.03541 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953110312242, Press = 0.584383051941341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58240.946 -58240.946 -58500.08 -58500.08 250.62502 250.62502 45651.547 45651.547 -2730.7548 -2730.7548 31000 -58234.908 -58234.908 -58496.482 -58496.482 252.98546 252.98546 45612.118 45612.118 1247.0749 1247.0749 Loop time of 258.272 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.742 hours/ns, 3.872 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.73 | 257.73 | 257.73 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087455 | 0.087455 | 0.087455 | 0.0 | 0.03 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.41231 | 0.41231 | 0.41231 | 0.0 | 0.16 Other | | 0.03888 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191998 Ave neighs/atom = 273.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.977189912033, Press = 0.685643383728305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58234.908 -58234.908 -58496.482 -58496.482 252.98546 252.98546 45612.118 45612.118 1247.0749 1247.0749 32000 -58237.863 -58237.863 -58496.987 -58496.987 250.61499 250.61499 45613.008 45613.008 1097.6392 1097.6392 Loop time of 258.931 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.925 hours/ns, 3.862 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.34 | 258.34 | 258.34 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.05 Output | 5.62e-05 | 5.62e-05 | 5.62e-05 | 0.0 | 0.00 Modify | 0.44089 | 0.44089 | 0.44089 | 0.0 | 0.17 Other | | 0.03705 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191998 Ave neighs/atom = 273.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.990922499528, Press = 2.8413098786781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58237.863 -58237.863 -58496.987 -58496.987 250.61499 250.61499 45613.008 45613.008 1097.6392 1097.6392 33000 -58235.465 -58235.465 -58499.752 -58499.752 255.60857 255.60857 45637.246 45637.246 -1260.5384 -1260.5384 Loop time of 259.241 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.011 hours/ns, 3.857 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.67 | 258.67 | 258.67 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.3795 | 0.3795 | 0.3795 | 0.0 | 0.15 Other | | 0.06192 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.051824937862, Press = 2.09358592553266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58235.465 -58235.465 -58499.752 -58499.752 255.60857 255.60857 45637.246 45637.246 -1260.5384 -1260.5384 34000 -58238.545 -58238.545 -58500.046 -58500.046 252.91428 252.91428 45627.477 45627.477 -457.45307 -457.45307 Loop time of 263.846 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.290 hours/ns, 3.790 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.34 | 263.34 | 263.34 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087927 | 0.087927 | 0.087927 | 0.0 | 0.03 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.36449 | 0.36449 | 0.36449 | 0.0 | 0.14 Other | | 0.05688 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.07638867018, Press = 0.596044337673779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58238.545 -58238.545 -58500.046 -58500.046 252.91428 252.91428 45627.477 45627.477 -457.45307 -457.45307 35000 -58242.103 -58242.103 -58504.169 -58504.169 253.45972 253.45972 45598.374 45598.374 2085.5637 2085.5637 Loop time of 262.102 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.806 hours/ns, 3.815 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.56 | 261.56 | 261.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088934 | 0.088934 | 0.088934 | 0.0 | 0.03 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.41818 | 0.41818 | 0.41818 | 0.0 | 0.16 Other | | 0.03722 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.10781531556, Press = 1.5687951523653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58242.103 -58242.103 -58504.169 -58504.169 253.45972 253.45972 45598.374 45598.374 2085.5637 2085.5637 36000 -58236.153 -58236.153 -58501.446 -58501.446 256.58181 256.58181 45623.372 45623.372 -74.606129 -74.606129 Loop time of 261.864 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.740 hours/ns, 3.819 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.23 | 261.23 | 261.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.04 Output | 7.04e-05 | 7.04e-05 | 7.04e-05 | 0.0 | 0.00 Modify | 0.48266 | 0.48266 | 0.48266 | 0.0 | 0.18 Other | | 0.03948 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191996 Ave neighs/atom = 273.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.118612813835, Press = 4.16067531922518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58236.153 -58236.153 -58501.446 -58501.446 256.58181 256.58181 45623.372 45623.372 -74.606129 -74.606129 37000 -58232.511 -58232.511 -58496.172 -58496.172 255.00305 255.00305 45666.842 45666.842 -3843.8417 -3843.8417 Loop time of 258.099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.694 hours/ns, 3.874 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.47 | 257.47 | 257.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.04 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.42381 | 0.42381 | 0.42381 | 0.0 | 0.16 Other | | 0.0978 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191998 Ave neighs/atom = 273.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.116247476443, Press = 0.778699389773686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58232.511 -58232.511 -58496.172 -58496.172 255.00305 255.00305 45666.842 45666.842 -3843.8417 -3843.8417 38000 -58240.564 -58240.564 -58501.58 -58501.58 252.445 252.445 45614.744 45614.744 744.3355 744.3355 Loop time of 238.517 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.255 hours/ns, 4.193 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.04 | 238.04 | 238.04 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09021 | 0.09021 | 0.09021 | 0.0 | 0.04 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.35235 | 0.35235 | 0.35235 | 0.0 | 0.15 Other | | 0.03728 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191988 Ave neighs/atom = 273.99850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.147226654135, Press = 0.541840944752544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58240.564 -58240.564 -58501.58 -58501.58 252.445 252.445 45614.744 45614.744 744.3355 744.3355 39000 -58229.033 -58229.033 -58496.436 -58496.436 258.62192 258.62192 45616.498 45616.498 902.2229 902.2229 Loop time of 242.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.325 hours/ns, 4.126 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.86 | 241.86 | 241.86 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.36705 | 0.36705 | 0.36705 | 0.0 | 0.15 Other | | 0.03734 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191998 Ave neighs/atom = 273.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173341436856, Press = 1.91502754427829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58229.033 -58229.033 -58496.436 -58496.436 258.62192 258.62192 45616.498 45616.498 902.2229 902.2229 40000 -58241.066 -58241.066 -58503.198 -58503.198 253.52407 253.52407 45631.09 45631.09 -1051.1215 -1051.1215 Loop time of 237.398 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.944 hours/ns, 4.212 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.91 | 236.91 | 236.91 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088279 | 0.088279 | 0.088279 | 0.0 | 0.04 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.34409 | 0.34409 | 0.34409 | 0.0 | 0.14 Other | | 0.05756 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184510053004, Press = 1.89753677773506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58241.066 -58241.066 -58503.198 -58503.198 253.52407 253.52407 45631.09 45631.09 -1051.1215 -1051.1215 41000 -58238.012 -58238.012 -58496.985 -58496.985 250.46914 250.46914 45635.951 45635.951 -1020.3926 -1020.3926 Loop time of 236.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.365 ns/day, 65.770 hours/ns, 4.223 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.31 | 236.31 | 236.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086994 | 0.086994 | 0.086994 | 0.0 | 0.04 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.34097 | 0.34097 | 0.34097 | 0.0 | 0.14 Other | | 0.03693 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191996 Ave neighs/atom = 273.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190513235464, Press = 0.411102804357927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58238.012 -58238.012 -58496.985 -58496.985 250.46914 250.46914 45635.951 45635.951 -1020.3926 -1020.3926 42000 -58231.496 -58231.496 -58495.685 -58495.685 255.51369 255.51369 45596.41 45596.41 2812.6164 2812.6164 Loop time of 236.129 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.592 hours/ns, 4.235 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.64 | 235.64 | 235.64 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08729 | 0.08729 | 0.08729 | 0.0 | 0.04 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.36172 | 0.36172 | 0.36172 | 0.0 | 0.15 Other | | 0.03824 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191988 Ave neighs/atom = 273.99850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.205386360085, Press = 0.644400664610353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58231.496 -58231.496 -58495.685 -58495.685 255.51369 255.51369 45596.41 45596.41 2812.6164 2812.6164 43000 -58241.471 -58241.471 -58502.952 -58502.952 252.89486 252.89486 45609.133 45609.133 1135.413 1135.413 Loop time of 239.068 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.408 hours/ns, 4.183 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.59 | 238.59 | 238.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088912 | 0.088912 | 0.088912 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.33127 | 0.33127 | 0.33127 | 0.0 | 0.14 Other | | 0.05783 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.222742759124, Press = 3.22008560906766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58241.471 -58241.471 -58502.952 -58502.952 252.89486 252.89486 45609.133 45609.133 1135.413 1135.413 44000 -58236.065 -58236.065 -58497.713 -58497.713 253.05644 253.05644 45656.493 45656.493 -3014.3439 -3014.3439 Loop time of 229.764 on 1 procs for 1000 steps with 8000 atoms Performance: 0.376 ns/day, 63.823 hours/ns, 4.352 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.29 | 229.29 | 229.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.05 Output | 8.23e-05 | 8.23e-05 | 8.23e-05 | 0.0 | 0.00 Modify | 0.33053 | 0.33053 | 0.33053 | 0.0 | 0.14 Other | | 0.03772 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191996 Ave neighs/atom = 273.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.208316427633, Press = 1.27822898412223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58236.065 -58236.065 -58497.713 -58497.713 253.05644 253.05644 45656.493 45656.493 -3014.3439 -3014.3439 45000 -58243.597 -58243.597 -58503.362 -58503.362 251.23479 251.23479 45617.027 45617.027 315.13302 315.13302 Loop time of 217.114 on 1 procs for 1000 steps with 8000 atoms Performance: 0.398 ns/day, 60.310 hours/ns, 4.606 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.62 | 216.62 | 216.62 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.35584 | 0.35584 | 0.35584 | 0.0 | 0.16 Other | | 0.03708 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 45622.8259244698 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0