# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391808986664*${_u_distance} variable latticeconst_converted equal 3.521391808986664*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139180898666 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9636690176 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*1*${_u_distance}) variable V0_metal equal 43665.9636690176/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9636690176*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9636690176 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.964 43665.964 3453.6827 3453.6827 1000 -17503.656 -17503.656 -17654.442 -17654.442 291.70439 291.70439 44136.493 44136.493 1508.3304 1508.3304 Loop time of 101.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.150 hours/ns, 9.868 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.11 | 101.11 | 101.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038881 | 0.038881 | 0.038881 | 0.0 | 0.04 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.17 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17503.656 -17503.656 -17654.442 -17654.442 291.70439 291.70439 44136.493 44136.493 1508.3304 1508.3304 2000 -17513.865 -17513.865 -17659.591 -17659.591 281.91609 281.91609 44157.825 44157.825 -1069.4208 -1069.4208 Loop time of 107.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.962 hours/ns, 9.271 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.62 | 107.62 | 107.62 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 0.04 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.15 Other | | 0.03881 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361670.0 ave 361670 max 361670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361670 Ave neighs/atom = 90.417500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17513.865 -17513.865 -17659.591 -17659.591 281.91609 281.91609 44157.825 44157.825 -1069.4208 -1069.4208 3000 -17517.744 -17517.744 -17655.668 -17655.668 266.82468 266.82468 44162.221 44162.221 -774.3976 -774.3976 Loop time of 112.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.161 hours/ns, 8.914 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.96 | 111.96 | 111.96 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038691 | 0.038691 | 0.038691 | 0.0 | 0.03 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.14 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361008.0 ave 361008 max 361008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361008 Ave neighs/atom = 90.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17517.744 -17517.744 -17655.668 -17655.668 266.82468 266.82468 44162.221 44162.221 -774.3976 -774.3976 4000 -17513.569 -17513.569 -17657.248 -17657.248 277.95646 277.95646 44172.593 44172.593 -1592.4464 -1592.4464 Loop time of 108.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.223 hours/ns, 9.191 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.54 | 108.54 | 108.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 0.05 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.17343 | 0.17343 | 0.17343 | 0.0 | 0.16 Other | | 0.0303 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361690.0 ave 361690 max 361690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361690 Ave neighs/atom = 90.422500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.569 -17513.569 -17657.248 -17657.248 277.95646 277.95646 44172.593 44172.593 -1592.4464 -1592.4464 5000 -17516.381 -17516.381 -17654.7 -17654.7 267.58591 267.58591 44163.442 44163.442 -672.81686 -672.81686 Loop time of 111.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 30.996 hours/ns, 8.962 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.33 | 111.33 | 111.33 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038573 | 0.038573 | 0.038573 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20381 | 0.20381 | 0.20381 | 0.0 | 0.18 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361706.0 ave 361706 max 361706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361706 Ave neighs/atom = 90.426500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.492321280042, Press = -229.486364789745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17516.381 -17516.381 -17654.7 -17654.7 267.58591 267.58591 44163.442 44163.442 -672.81686 -672.81686 6000 -17511.731 -17511.731 -17652.279 -17652.279 271.9003 271.9003 44151.922 44151.922 717.56228 717.56228 Loop time of 116.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.426 hours/ns, 8.567 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.49 | 116.49 | 116.49 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058632 | 0.058632 | 0.058632 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.14 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361842.0 ave 361842 max 361842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361842 Ave neighs/atom = 90.460500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.956665916481, Press = 36.9329097999144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17511.731 -17511.731 -17652.279 -17652.279 271.9003 271.9003 44151.922 44151.922 717.56228 717.56228 7000 -17517.685 -17517.685 -17656.966 -17656.966 269.44833 269.44833 44189.613 44189.613 -2768.6572 -2768.6572 Loop time of 116.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.408 hours/ns, 8.571 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.42 | 116.42 | 116.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038663 | 0.038663 | 0.038663 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18988 | 0.18988 | 0.18988 | 0.0 | 0.16 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362446.0 ave 362446 max 362446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362446 Ave neighs/atom = 90.611500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.210775885216, Press = 21.1953904017535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.685 -17517.685 -17656.966 -17656.966 269.44833 269.44833 44189.613 44189.613 -2768.6572 -2768.6572 8000 -17509.099 -17509.099 -17652.828 -17652.828 278.05378 278.05378 44153.935 44153.935 631.26753 631.26753 Loop time of 109.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.285 hours/ns, 9.172 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.78 | 108.78 | 108.78 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038342 | 0.038342 | 0.038342 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18957 | 0.18957 | 0.18957 | 0.0 | 0.17 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360494.0 ave 360494 max 360494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360494 Ave neighs/atom = 90.123500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.229610913809, Press = 5.73587919990805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17509.099 -17509.099 -17652.828 -17652.828 278.05378 278.05378 44153.935 44153.935 631.26753 631.26753 9000 -17517.966 -17517.966 -17656.467 -17656.467 267.93932 267.93932 44155.366 44155.366 -590.72643 -590.72643 Loop time of 105.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.436 hours/ns, 9.437 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.7 | 105.7 | 105.7 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038478 | 0.038478 | 0.038478 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.1932 | 0.1932 | 0.1932 | 0.0 | 0.18 Other | | 0.03913 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362286.0 ave 362286 max 362286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362286 Ave neighs/atom = 90.571500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090898734775, Press = -7.48187537147608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17517.966 -17517.966 -17656.467 -17656.467 267.93932 267.93932 44155.366 44155.366 -590.72643 -590.72643 10000 -17516.839 -17516.839 -17655.619 -17655.619 268.47896 268.47896 44113.023 44113.023 2714.3998 2714.3998 Loop time of 102.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.338 hours/ns, 9.802 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.79 | 101.79 | 101.79 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.16507 | 0.16507 | 0.16507 | 0.0 | 0.16 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362132.0 ave 362132 max 362132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362132 Ave neighs/atom = 90.533000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.054430416091, Press = 12.8499393598846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17516.839 -17516.839 -17655.619 -17655.619 268.47896 268.47896 44113.023 44113.023 2714.3998 2714.3998 11000 -17512.695 -17512.695 -17654.277 -17654.277 273.901 273.901 44152.79 44152.79 297.34381 297.34381 Loop time of 100.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.849 hours/ns, 9.975 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.02 | 100.02 | 100.02 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038115 | 0.038115 | 0.038115 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.17412 | 0.17412 | 0.17412 | 0.0 | 0.17 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362596.0 ave 362596 max 362596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362596 Ave neighs/atom = 90.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.208368363206, Press = 7.73849831885054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17512.695 -17512.695 -17654.277 -17654.277 273.901 273.901 44152.79 44152.79 297.34381 297.34381 12000 -17514.656 -17514.656 -17656.503 -17656.503 274.41275 274.41275 44146.341 44146.341 307.7006 307.7006 Loop time of 104.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.938 hours/ns, 9.599 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.87 | 103.87 | 103.87 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045478 | 0.045478 | 0.045478 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.24077 | 0.24077 | 0.24077 | 0.0 | 0.23 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362042.0 ave 362042 max 362042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362042 Ave neighs/atom = 90.510500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.440841479115, Press = 5.0463036627787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17514.656 -17514.656 -17656.503 -17656.503 274.41275 274.41275 44146.341 44146.341 307.7006 307.7006 13000 -17519.748 -17519.748 -17655.095 -17655.095 261.83736 261.83736 44145.136 44145.136 487.86204 487.86204 Loop time of 137.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.220 hours/ns, 7.268 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.29 | 137.29 | 137.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078432 | 0.078432 | 0.078432 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20316 | 0.20316 | 0.20316 | 0.0 | 0.15 Other | | 0.01915 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361816.0 ave 361816 max 361816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361816 Ave neighs/atom = 90.454000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.282104001726, Press = 8.59340426496669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17519.748 -17519.748 -17655.095 -17655.095 261.83736 261.83736 44145.136 44145.136 487.86204 487.86204 14000 -17511.039 -17511.039 -17653.666 -17653.666 275.92232 275.92232 44185.789 44185.789 -1715.1774 -1715.1774 Loop time of 142.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.517 hours/ns, 7.029 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.85 | 141.85 | 141.85 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078786 | 0.078786 | 0.078786 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.31568 | 0.31568 | 0.31568 | 0.0 | 0.22 Other | | 0.01892 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361954.0 ave 361954 max 361954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361954 Ave neighs/atom = 90.488500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.227032721497, Press = 7.35736860393611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17511.039 -17511.039 -17653.666 -17653.666 275.92232 275.92232 44185.789 44185.789 -1715.1774 -1715.1774 15000 -17511.855 -17511.855 -17655.149 -17655.149 277.21312 277.21312 44182.131 44182.131 -1848.918 -1848.918 Loop time of 182.983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.472 ns/day, 50.829 hours/ns, 5.465 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.63 | 182.63 | 182.63 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05848 | 0.05848 | 0.05848 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.27786 | 0.27786 | 0.27786 | 0.0 | 0.15 Other | | 0.01869 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361394.0 ave 361394 max 361394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361394 Ave neighs/atom = 90.348500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.243171853989, Press = 9.35370451152359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17511.855 -17511.855 -17655.149 -17655.149 277.21312 277.21312 44182.131 44182.131 -1848.918 -1848.918 16000 -17512.831 -17512.831 -17656.815 -17656.815 278.54767 278.54767 44173.996 44173.996 -1668.1477 -1668.1477 Loop time of 182.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.655 hours/ns, 5.484 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.89 | 181.89 | 181.89 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078217 | 0.078217 | 0.078217 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.35318 | 0.35318 | 0.35318 | 0.0 | 0.19 Other | | 0.03887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361464.0 ave 361464 max 361464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361464 Ave neighs/atom = 90.366000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.374797412618, Press = 2.79479041740394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17512.831 -17512.831 -17656.815 -17656.815 278.54767 278.54767 44173.996 44173.996 -1668.1477 -1668.1477 17000 -17515.556 -17515.556 -17654.332 -17654.332 268.47159 268.47159 44135.763 44135.763 1366.4769 1366.4769 Loop time of 181.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.336 hours/ns, 5.519 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.76 | 180.76 | 180.76 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099276 | 0.099276 | 0.099276 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.25127 | 0.25127 | 0.25127 | 0.0 | 0.14 Other | | 0.09909 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360982.0 ave 360982 max 360982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360982 Ave neighs/atom = 90.245500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.376790332522, Press = 3.60038981373658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17515.556 -17515.556 -17654.332 -17654.332 268.47159 268.47159 44135.763 44135.763 1366.4769 1366.4769 18000 -17513.246 -17513.246 -17654.114 -17654.114 272.51845 272.51845 44141.182 44141.182 1101.9912 1101.9912 Loop time of 187.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.089 hours/ns, 5.333 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.04 | 187.04 | 187.04 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060814 | 0.060814 | 0.060814 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.3858 | 0.3858 | 0.3858 | 0.0 | 0.21 Other | | 0.03898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362022.0 ave 362022 max 362022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362022 Ave neighs/atom = 90.505500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.300468535696, Press = 4.55980344054285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17513.246 -17513.246 -17654.114 -17654.114 272.51845 272.51845 44141.182 44141.182 1101.9912 1101.9912 19000 -17513.636 -17513.636 -17656.422 -17656.422 276.22859 276.22859 44126.64 44126.64 1606.0767 1606.0767 Loop time of 182.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.472 ns/day, 50.821 hours/ns, 5.466 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.47 | 182.47 | 182.47 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098871 | 0.098871 | 0.098871 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.36653 | 0.36653 | 0.36653 | 0.0 | 0.20 Other | | 0.01921 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362222.0 ave 362222 max 362222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362222 Ave neighs/atom = 90.555500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.228981232415, Press = 6.65115364253568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17513.636 -17513.636 -17656.422 -17656.422 276.22859 276.22859 44126.64 44126.64 1606.0767 1606.0767 20000 -17516.791 -17516.791 -17654.079 -17654.079 265.59225 265.59225 44151.438 44151.438 320.43866 320.43866 Loop time of 184.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.134 hours/ns, 5.432 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.62 | 183.62 | 183.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080964 | 0.080964 | 0.080964 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.34367 | 0.34367 | 0.34367 | 0.0 | 0.19 Other | | 0.03929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362466.0 ave 362466 max 362466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362466 Ave neighs/atom = 90.616500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.231974091076, Press = 5.04290831326884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17516.791 -17516.791 -17654.079 -17654.079 265.59225 265.59225 44151.438 44151.438 320.43866 320.43866 21000 -17513.01 -17513.01 -17655.76 -17655.76 276.16027 276.16027 44142.284 44142.284 673.66325 673.66325 Loop time of 176.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.489 ns/day, 49.090 hours/ns, 5.659 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.31 | 176.31 | 176.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079302 | 0.079302 | 0.079302 | 0.0 | 0.04 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.2973 | 0.2973 | 0.2973 | 0.0 | 0.17 Other | | 0.0389 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361706.0 ave 361706 max 361706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361706 Ave neighs/atom = 90.426500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.187796680734, Press = 2.32260177602716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17513.01 -17513.01 -17655.76 -17655.76 276.16027 276.16027 44142.284 44142.284 673.66325 673.66325 22000 -17512.647 -17512.647 -17656.464 -17656.464 278.22377 278.22377 44162.954 44162.954 -777.33253 -777.33253 Loop time of 177.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.172 hours/ns, 5.649 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.56 | 176.56 | 176.56 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081421 | 0.081421 | 0.081421 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.33805 | 0.33805 | 0.33805 | 0.0 | 0.19 Other | | 0.03899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361778.0 ave 361778 max 361778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361778 Ave neighs/atom = 90.444500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.296174474398, Press = 2.33442474133776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17512.647 -17512.647 -17656.464 -17656.464 278.22377 278.22377 44162.954 44162.954 -777.33253 -777.33253 23000 -17517.403 -17517.403 -17659.205 -17659.205 274.32579 274.32579 44135.843 44135.843 360.05917 360.05917 Loop time of 157.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.848 hours/ns, 6.335 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.47 | 157.47 | 157.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048219 | 0.048219 | 0.048219 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.31222 | 0.31222 | 0.31222 | 0.0 | 0.20 Other | | 0.01875 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361314.0 ave 361314 max 361314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361314 Ave neighs/atom = 90.328500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.271724661154, Press = 2.24543768914056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17517.403 -17517.403 -17659.205 -17659.205 274.32579 274.32579 44135.843 44135.843 360.05917 360.05917 24000 -17515.587 -17515.587 -17656.456 -17656.456 272.52152 272.52152 44159.501 44159.501 -684.49686 -684.49686 Loop time of 158.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.070 hours/ns, 6.303 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.27 | 158.27 | 158.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058323 | 0.058323 | 0.058323 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2948 | 0.2948 | 0.2948 | 0.0 | 0.19 Other | | 0.02848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361490.0 ave 361490 max 361490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361490 Ave neighs/atom = 90.372500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.198465738506, Press = 1.86881795315107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17515.587 -17515.587 -17656.456 -17656.456 272.52152 272.52152 44159.501 44159.501 -684.49686 -684.49686 25000 -17511.498 -17511.498 -17654.161 -17654.161 275.99128 275.99128 44170.846 44170.846 -809.97778 -809.97778 Loop time of 134.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.491 hours/ns, 7.409 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.61 | 134.61 | 134.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098137 | 0.098137 | 0.098137 | 0.0 | 0.07 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.18 Other | | 0.01882 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361062.0 ave 361062 max 361062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361062 Ave neighs/atom = 90.265500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.230396761093, Press = 1.35203474599093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17511.498 -17511.498 -17654.161 -17654.161 275.99128 275.99128 44170.846 44170.846 -809.97778 -809.97778 26000 -17520.149 -17520.149 -17660.996 -17660.996 272.47722 272.47722 44156.398 44156.398 -1389.425 -1389.425 Loop time of 122.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.946 hours/ns, 8.183 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.88 | 121.88 | 121.88 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066246 | 0.066246 | 0.066246 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24168 | 0.24168 | 0.24168 | 0.0 | 0.20 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361414.0 ave 361414 max 361414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361414 Ave neighs/atom = 90.353500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.167543727632, Press = 1.25720535414648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17520.149 -17520.149 -17660.996 -17660.996 272.47722 272.47722 44156.398 44156.398 -1389.425 -1389.425 27000 -17517.559 -17517.559 -17657.068 -17657.068 269.88941 269.88941 44137.077 44137.077 681.06607 681.06607 Loop time of 124.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.474 hours/ns, 8.058 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.79 | 123.79 | 123.79 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058313 | 0.058313 | 0.058313 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.24363 | 0.24363 | 0.24363 | 0.0 | 0.20 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360974.0 ave 360974 max 360974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360974 Ave neighs/atom = 90.243500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.163232199546, Press = -0.707523604758782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.559 -17517.559 -17657.068 -17657.068 269.88941 269.88941 44137.077 44137.077 681.06607 681.06607 28000 -17514.9 -17514.9 -17655.016 -17655.016 271.06397 271.06397 44133.325 44133.325 1469.3274 1469.3274 Loop time of 124.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.604 hours/ns, 8.027 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.25 | 124.25 | 124.25 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058127 | 0.058127 | 0.058127 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24469 | 0.24469 | 0.24469 | 0.0 | 0.20 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361580.0 ave 361580 max 361580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361580 Ave neighs/atom = 90.395000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.216601988908, Press = -0.727795431361265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17514.9 -17514.9 -17655.016 -17655.016 271.06397 271.06397 44133.325 44133.325 1469.3274 1469.3274 29000 -17511.435 -17511.435 -17654.912 -17654.912 277.56497 277.56497 44128.35 44128.35 1886.9766 1886.9766 Loop time of 124.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.584 hours/ns, 8.032 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.21 | 124.21 | 124.21 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068334 | 0.068334 | 0.068334 | 0.0 | 0.05 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.16 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361594.0 ave 361594 max 361594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361594 Ave neighs/atom = 90.398500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.216589609851, Press = 0.778059544118324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17511.435 -17511.435 -17654.912 -17654.912 277.56497 277.56497 44128.35 44128.35 1886.9766 1886.9766 30000 -17513.888 -17513.888 -17655.382 -17655.382 273.7301 273.7301 44168.016 44168.016 -945.41612 -945.41612 Loop time of 122.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.036 hours/ns, 8.161 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.21 | 122.21 | 122.21 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078529 | 0.078529 | 0.078529 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20319 | 0.20319 | 0.20319 | 0.0 | 0.17 Other | | 0.03884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362268.0 ave 362268 max 362268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362268 Ave neighs/atom = 90.567000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.238836202562, Press = 1.32873125525562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17513.888 -17513.888 -17655.382 -17655.382 273.7301 273.7301 44168.016 44168.016 -945.41612 -945.41612 31000 -17515.574 -17515.574 -17656.774 -17656.774 273.16086 273.16086 44152.017 44152.017 -125.46089 -125.46089 Loop time of 115.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.108 hours/ns, 8.651 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.37 | 115.37 | 115.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038471 | 0.038471 | 0.038471 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.14 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361188.0 ave 361188 max 361188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361188 Ave neighs/atom = 90.297000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.284909229522, Press = 1.38166044638629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17515.574 -17515.574 -17656.774 -17656.774 273.16086 273.16086 44152.017 44152.017 -125.46089 -125.46089 32000 -17511.375 -17511.375 -17653.952 -17653.952 275.82533 275.82533 44175.567 44175.567 -1112.2604 -1112.2604 Loop time of 154.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.842 hours/ns, 6.484 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.91 | 153.91 | 153.91 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.02 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.26494 | 0.26494 | 0.26494 | 0.0 | 0.17 Other | | 0.02058 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361218.0 ave 361218 max 361218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361218 Ave neighs/atom = 90.304500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.288590431181, Press = 1.41773276116418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17511.375 -17511.375 -17653.952 -17653.952 275.82533 275.82533 44175.567 44175.567 -1112.2604 -1112.2604 33000 -17513.514 -17513.514 -17655.083 -17655.083 273.87578 273.87578 44170.506 44170.506 -989.41371 -989.41371 Loop time of 146.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.556 hours/ns, 6.849 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.67 | 145.67 | 145.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043958 | 0.043958 | 0.043958 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 0.19 Other | | 0.01864 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361194.0 ave 361194 max 361194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361194 Ave neighs/atom = 90.298500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.319493314095, Press = 0.278685808647306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17513.514 -17513.514 -17655.083 -17655.083 273.87578 273.87578 44170.506 44170.506 -989.41371 -989.41371 34000 -17515.391 -17515.391 -17655.274 -17655.274 270.61229 270.61229 44177.611 44177.611 -1727.9924 -1727.9924 Loop time of 150.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.796 hours/ns, 6.646 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.02 | 150.02 | 150.02 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078734 | 0.078734 | 0.078734 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.32345 | 0.32345 | 0.32345 | 0.0 | 0.21 Other | | 0.03915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361378.0 ave 361378 max 361378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361378 Ave neighs/atom = 90.344500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.299616620387, Press = -0.946024403156514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17515.391 -17515.391 -17655.274 -17655.274 270.61229 270.61229 44177.611 44177.611 -1727.9924 -1727.9924 35000 -17512.468 -17512.468 -17653.861 -17653.861 273.53529 273.53529 44197.148 44197.148 -2608.8662 -2608.8662 Loop time of 140.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.907 hours/ns, 7.139 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.76 | 139.76 | 139.76 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038593 | 0.038593 | 0.038593 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.22905 | 0.22905 | 0.22905 | 0.0 | 0.16 Other | | 0.03896 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361304.0 ave 361304 max 361304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361304 Ave neighs/atom = 90.326000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.292110498195, Press = -1.25200425284549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17512.468 -17512.468 -17653.861 -17653.861 273.53529 273.53529 44197.148 44197.148 -2608.8662 -2608.8662 36000 -17515.771 -17515.771 -17656.501 -17656.501 272.25275 272.25275 44144.696 44144.696 481.55661 481.55661 Loop time of 144.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.064 hours/ns, 6.933 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.92 | 143.92 | 143.92 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03831 | 0.03831 | 0.03831 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.25526 | 0.25526 | 0.25526 | 0.0 | 0.18 Other | | 0.01876 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361272.0 ave 361272 max 361272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361272 Ave neighs/atom = 90.318000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.291113401032, Press = 0.426712850043729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17515.771 -17515.771 -17656.501 -17656.501 272.25275 272.25275 44144.696 44144.696 481.55661 481.55661 37000 -17515.038 -17515.038 -17654.531 -17654.531 269.85748 269.85748 44186.276 44186.276 -2038.6167 -2038.6167 Loop time of 144.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.096 hours/ns, 6.928 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.06 | 144.06 | 144.06 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048674 | 0.048674 | 0.048674 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22179 | 0.22179 | 0.22179 | 0.0 | 0.15 Other | | 0.01884 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361476.0 ave 361476 max 361476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361476 Ave neighs/atom = 90.369000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.276801511034, Press = -0.356912959285654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17515.038 -17515.038 -17654.531 -17654.531 269.85748 269.85748 44186.276 44186.276 -2038.6167 -2038.6167 38000 -17512.593 -17512.593 -17655.659 -17655.659 276.77188 276.77188 44175.052 44175.052 -1447.4853 -1447.4853 Loop time of 139.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.619 ns/day, 38.755 hours/ns, 7.168 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.16 | 139.16 | 139.16 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081181 | 0.081181 | 0.081181 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.25996 | 0.25996 | 0.25996 | 0.0 | 0.19 Other | | 0.01909 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360932.0 ave 360932 max 360932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360932 Ave neighs/atom = 90.233000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.257789462123, Press = -0.489694377399112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17512.593 -17512.593 -17655.659 -17655.659 276.77188 276.77188 44175.052 44175.052 -1447.4853 -1447.4853 39000 -17515.272 -17515.272 -17654.914 -17654.914 270.14744 270.14744 44126.462 44126.462 1835.4649 1835.4649 Loop time of 133.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.040 hours/ns, 7.499 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.97 | 132.97 | 132.97 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058638 | 0.058638 | 0.058638 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.27351 | 0.27351 | 0.27351 | 0.0 | 0.21 Other | | 0.03893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361336.0 ave 361336 max 361336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361336 Ave neighs/atom = 90.334000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.234247753933, Press = -0.763888302302656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17515.272 -17515.272 -17654.914 -17654.914 270.14744 270.14744 44126.462 44126.462 1835.4649 1835.4649 40000 -17511.634 -17511.634 -17655.406 -17655.406 278.13618 278.13618 44145.272 44145.272 625.63116 625.63116 Loop time of 120.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.596 hours/ns, 8.268 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.66 | 120.66 | 120.66 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058585 | 0.058585 | 0.058585 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20477 | 0.20477 | 0.20477 | 0.0 | 0.17 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362748.0 ave 362748 max 362748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362748 Ave neighs/atom = 90.687000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.229710205221, Press = 1.2092293741334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17511.634 -17511.634 -17655.406 -17655.406 278.13618 278.13618 44145.272 44145.272 625.63116 625.63116 41000 -17516.136 -17516.136 -17656.279 -17656.279 271.11592 271.11592 44131.908 44131.908 1418.4954 1418.4954 Loop time of 111.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.108 hours/ns, 8.929 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.73 | 111.73 | 111.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038838 | 0.038838 | 0.038838 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20278 | 0.20278 | 0.20278 | 0.0 | 0.18 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361840.0 ave 361840 max 361840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361840 Ave neighs/atom = 90.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.238148699445, Press = 2.23901959973018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17516.136 -17516.136 -17656.279 -17656.279 271.11592 271.11592 44131.908 44131.908 1418.4954 1418.4954 42000 -17516.098 -17516.098 -17657.169 -17657.169 272.91082 272.91082 44146.293 44146.293 131.40769 131.40769 Loop time of 108.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.194 hours/ns, 9.200 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.45 | 108.45 | 108.45 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 0.04 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.16 Other | | 0.03888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361846.0 ave 361846 max 361846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361846 Ave neighs/atom = 90.461500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.199615148892, Press = 2.65684379343312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17516.098 -17516.098 -17657.169 -17657.169 272.91082 272.91082 44146.293 44146.293 131.40769 131.40769 43000 -17513.565 -17513.565 -17656.415 -17656.415 276.35447 276.35447 44143.308 44143.308 461.81253 461.81253 Loop time of 107.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.874 hours/ns, 9.298 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.31 | 107.31 | 107.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037963 | 0.037963 | 0.037963 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.17619 | 0.17619 | 0.17619 | 0.0 | 0.16 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361658.0 ave 361658 max 361658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361658 Ave neighs/atom = 90.414500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.229223461064, Press = 1.12462567359528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17513.565 -17513.565 -17656.415 -17656.415 276.35447 276.35447 44143.308 44143.308 461.81253 461.81253 44000 -17515.669 -17515.669 -17658.64 -17658.64 276.58728 276.58728 44192.429 44192.429 -3297.3643 -3297.3643 Loop time of 106.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.518 hours/ns, 9.410 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.03 | 106.03 | 106.03 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038766 | 0.038766 | 0.038766 | 0.0 | 0.04 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.17424 | 0.17424 | 0.17424 | 0.0 | 0.16 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361918.0 ave 361918 max 361918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361918 Ave neighs/atom = 90.479500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.229865457339, Press = 1.16643326784079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17515.669 -17515.669 -17658.64 -17658.64 276.58728 276.58728 44192.429 44192.429 -3297.3643 -3297.3643 45000 -17513.346 -17513.346 -17655.449 -17655.449 274.90796 274.90796 44171.174 44171.174 -1165.8554 -1165.8554 Loop time of 98.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.284 hours/ns, 10.181 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.983 | 97.983 | 97.983 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1833 | 0.1833 | 0.1833 | 0.0 | 0.19 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360660.0 ave 360660 max 360660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360660 Ave neighs/atom = 90.165000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.270331586903, Press = -0.201608590884691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17513.346 -17513.346 -17655.449 -17655.449 274.90796 274.90796 44171.174 44171.174 -1165.8554 -1165.8554 46000 -17511.414 -17511.414 -17654.037 -17654.037 275.91272 275.91272 44155.755 44155.755 113.47335 113.47335 Loop time of 99.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.636 hours/ns, 10.051 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.26 | 99.26 | 99.26 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041407 | 0.041407 | 0.041407 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16986 | 0.16986 | 0.16986 | 0.0 | 0.17 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361468.0 ave 361468 max 361468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361468 Ave neighs/atom = 90.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.278926917507, Press = 0.986820238920852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17511.414 -17511.414 -17654.037 -17654.037 275.91272 275.91272 44155.755 44155.755 113.47335 113.47335 47000 -17519.504 -17519.504 -17658.511 -17658.511 268.91831 268.91831 44131.899 44131.899 621.04626 621.04626 Loop time of 99.0785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.522 hours/ns, 10.093 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.859 | 98.859 | 98.859 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038064 | 0.038064 | 0.038064 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 0.16 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361574.0 ave 361574 max 361574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361574 Ave neighs/atom = 90.393500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.274628039129, Press = 1.11242886276221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17519.504 -17519.504 -17658.511 -17658.511 268.91831 268.91831 44131.899 44131.899 621.04626 621.04626 48000 -17512.39 -17512.39 -17654.207 -17654.207 274.35448 274.35448 44127.251 44127.251 2010.557 2010.557 Loop time of 90.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.277 hours/ns, 10.989 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.779 | 90.779 | 90.779 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037867 | 0.037867 | 0.037867 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.18 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361556.0 ave 361556 max 361556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361556 Ave neighs/atom = 90.389000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.259301495025, Press = 1.28334350001801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17512.39 -17512.39 -17654.207 -17654.207 274.35448 274.35448 44127.251 44127.251 2010.557 2010.557 49000 -17516.232 -17516.232 -17655.868 -17655.868 270.13533 270.13533 44139.563 44139.563 831.73349 831.73349 Loop time of 87.5015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.306 hours/ns, 11.428 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.288 | 87.288 | 87.288 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037052 | 0.037052 | 0.037052 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.18 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362528.0 ave 362528 max 362528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362528 Ave neighs/atom = 90.632000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.236908496783, Press = 1.03783211237525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17516.232 -17516.232 -17655.868 -17655.868 270.13533 270.13533 44139.563 44139.563 831.73349 831.73349 50000 -17517.717 -17517.717 -17656.46 -17656.46 268.40835 268.40835 44190.476 44190.476 -2765.5049 -2765.5049 Loop time of 85.0699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.631 hours/ns, 11.755 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.862 | 84.862 | 84.862 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036167 | 0.036167 | 0.036167 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.18 Other | | 0.01767 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361710.0 ave 361710 max 361710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361710 Ave neighs/atom = 90.427500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.247568064311, Press = 0.564039426440102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17517.717 -17517.717 -17656.46 -17656.46 268.40835 268.40835 44190.476 44190.476 -2765.5049 -2765.5049 51000 -17514.462 -17514.462 -17655.311 -17655.311 272.48037 272.48037 44197.619 44197.619 -2969.0636 -2969.0636 Loop time of 83.7044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.251 hours/ns, 11.947 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.498 | 83.498 | 83.498 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035596 | 0.035596 | 0.035596 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.18 Other | | 0.01758 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360552.0 ave 360552 max 360552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360552 Ave neighs/atom = 90.138000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.224850228159, Press = -0.349535761046588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17514.462 -17514.462 -17655.311 -17655.311 272.48037 272.48037 44197.619 44197.619 -2969.0636 -2969.0636 52000 -17515.328 -17515.328 -17654.375 -17654.375 268.99496 268.99496 44146.024 44146.024 720.88932 720.88932 Loop time of 81.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.624 hours/ns, 12.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.243 | 81.243 | 81.243 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034895 | 0.034895 | 0.034895 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.18 Other | | 0.01724 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360980.0 ave 360980 max 360980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360980 Ave neighs/atom = 90.245000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.22389670915, Press = 0.459765237214212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17515.328 -17515.328 -17654.375 -17654.375 268.99496 268.99496 44146.024 44146.024 720.88932 720.88932 53000 -17517.463 -17517.463 -17657.268 -17657.268 270.46099 270.46099 44141.935 44141.935 292.35887 292.35887 Loop time of 80.7314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.425 hours/ns, 12.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.53 | 80.53 | 80.53 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034649 | 0.034649 | 0.034649 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.18 Other | | 0.01703 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362018.0 ave 362018 max 362018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362018 Ave neighs/atom = 90.504500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.221323217728, Press = -0.392210542056782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17517.463 -17517.463 -17657.268 -17657.268 270.46099 270.46099 44141.935 44141.935 292.35887 292.35887 54000 -17518.198 -17518.198 -17657.216 -17657.216 268.93831 268.93831 44116.344 44116.344 2013.6842 2013.6842 Loop time of 80.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.369 hours/ns, 12.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.327 | 80.327 | 80.327 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034884 | 0.034884 | 0.034884 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.19 Other | | 0.01712 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361826.0 ave 361826 max 361826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361826 Ave neighs/atom = 90.456500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.221017713135, Press = 0.769361036396533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17518.198 -17518.198 -17657.216 -17657.216 268.93831 268.93831 44116.344 44116.344 2013.6842 2013.6842 55000 -17515.469 -17515.469 -17655.993 -17655.993 271.8546 271.8546 44149.693 44149.693 -5.4283465 -5.4283465 Loop time of 81.2159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.560 hours/ns, 12.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.012 | 81.012 | 81.012 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035303 | 0.035303 | 0.035303 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.19 Other | | 0.01721 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362398.0 ave 362398 max 362398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362398 Ave neighs/atom = 90.599500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.220263459592, Press = 0.589650926619631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.469 -17515.469 -17655.993 -17655.993 271.8546 271.8546 44149.693 44149.693 -5.4283465 -5.4283465 56000 -17506.799 -17506.799 -17650.529 -17650.529 278.05512 278.05512 44155.939 44155.939 955.79393 955.79393 Loop time of 82.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.861 hours/ns, 12.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.095 | 82.095 | 82.095 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034952 | 0.034952 | 0.034952 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.18 Other | | 0.0173 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361932.0 ave 361932 max 361932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361932 Ave neighs/atom = 90.483000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.247588056293, Press = 0.665948165460319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17506.799 -17506.799 -17650.529 -17650.529 278.05512 278.05512 44155.939 44155.939 955.79393 955.79393 57000 -17518.105 -17518.105 -17657.645 -17657.645 269.94843 269.94843 44158.907 44158.907 -866.17787 -866.17787 Loop time of 80.9483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.486 hours/ns, 12.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.747 | 80.747 | 80.747 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.18 Other | | 0.01698 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362736.0 ave 362736 max 362736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362736 Ave neighs/atom = 90.684000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.253485343535, Press = 0.669360484827353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17518.105 -17518.105 -17657.645 -17657.645 269.94843 269.94843 44158.907 44158.907 -866.17787 -866.17787 58000 -17513.502 -17513.502 -17656.242 -17656.242 276.14083 276.14083 44157.817 44157.817 -379.85915 -379.85915 Loop time of 81.6209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.672 hours/ns, 12.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.418 | 81.418 | 81.418 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034921 | 0.034921 | 0.034921 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.18 Other | | 0.01727 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361452.0 ave 361452 max 361452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361452 Ave neighs/atom = 90.363000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.224708343695, Press = 0.87961045350361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17513.502 -17513.502 -17656.242 -17656.242 276.14083 276.14083 44157.817 44157.817 -379.85915 -379.85915 59000 -17513.791 -17513.791 -17654.887 -17654.887 272.96076 272.96076 44166.162 44166.162 -720.54181 -720.54181 Loop time of 81.8921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.748 hours/ns, 12.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.688 | 81.688 | 81.688 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035104 | 0.035104 | 0.035104 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.19 Other | | 0.01715 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361138.0 ave 361138 max 361138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361138 Ave neighs/atom = 90.284500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.219402744374, Press = 0.338044691035062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17513.791 -17513.791 -17654.887 -17654.887 272.96076 272.96076 44166.162 44166.162 -720.54181 -720.54181 60000 -17513.947 -17513.947 -17654.995 -17654.995 272.86722 272.86722 44109.31 44109.31 3007.2856 3007.2856 Loop time of 82.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.022 hours/ns, 12.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.675 | 82.675 | 82.675 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035385 | 0.035385 | 0.035385 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.18 Other | | 0.01738 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361530.0 ave 361530 max 361530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361530 Ave neighs/atom = 90.382500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44151.3734829222 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0