# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.24405661970377*${_u_distance} variable latticeconst_converted equal 4.24405661970377*1 lattice fcc ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000332117 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 76444.0182483146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 76444.0182483146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 76444.0182483146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 35.198823 35.198823 -95.657278 -95.657278 253.15 253.15 76444.018 76444.018 1828.393 1828.393 1000 108.17971 108.17971 -22.462423 -22.462423 252.73607 252.73607 112942.89 112942.89 3684.492 3684.492 Loop time of 28.0642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.796 hours/ns, 35.633 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.639 | 26.639 | 26.639 | 0.0 | 94.92 Neigh | 0.74158 | 0.74158 | 0.74158 | 0.0 | 2.64 Comm | 0.24825 | 0.24825 | 0.24825 | 0.0 | 0.88 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.40898 | 0.40898 | 0.40898 | 0.0 | 1.46 Other | | 0.02624 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498584 ave 498584 max 498584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498584 Ave neighs/atom = 124.646 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 108.17971 108.17971 -22.462423 -22.462423 252.73607 252.73607 112942.89 112942.89 3684.492 3684.492 2000 110.74324 110.74324 -20.629663 -20.629663 254.14979 254.14979 153764.05 153764.05 1859.5108 1859.5108 Loop time of 20.3126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.254 ns/day, 5.642 hours/ns, 49.230 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.054 | 19.054 | 19.054 | 0.0 | 93.80 Neigh | 0.76185 | 0.76185 | 0.76185 | 0.0 | 3.75 Comm | 0.065658 | 0.065658 | 0.065658 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41248 | 0.41248 | 0.41248 | 0.0 | 2.03 Other | | 0.01843 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6049 ave 6049 max 6049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365514 ave 365514 max 365514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365514 Ave neighs/atom = 91.3785 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 110.74324 110.74324 -20.629663 -20.629663 254.14979 254.14979 153764.05 153764.05 1859.5108 1859.5108 3000 111.52892 111.52892 -17.206713 -17.206713 249.04782 249.04782 197605 197605 1156.5969 1156.5969 Loop time of 15.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 5.559 ns/day, 4.317 hours/ns, 64.344 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 93.11 Neigh | 0.46533 | 0.46533 | 0.46533 | 0.0 | 2.99 Comm | 0.18112 | 0.18112 | 0.18112 | 0.0 | 1.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36593 | 0.36593 | 0.36593 | 0.0 | 2.35 Other | | 0.05824 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5330 ave 5330 max 5330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283030 ave 283030 max 283030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283030 Ave neighs/atom = 70.7575 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 111.52892 111.52892 -17.206713 -17.206713 249.04782 249.04782 197605 197605 1156.5969 1156.5969 4000 115.72083 115.72083 -14.252661 -14.252661 251.44252 251.44252 246973.02 246973.02 830.1209 830.1209 Loop time of 13.9256 on 1 procs for 1000 steps with 4000 atoms Performance: 6.204 ns/day, 3.868 hours/ns, 71.810 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.68 | 12.68 | 12.68 | 0.0 | 91.05 Neigh | 0.5244 | 0.5244 | 0.5244 | 0.0 | 3.77 Comm | 0.057317 | 0.057317 | 0.057317 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.64651 | 0.64651 | 0.64651 | 0.0 | 4.64 Other | | 0.01757 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225758 ave 225758 max 225758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225758 Ave neighs/atom = 56.4395 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 115.72083 115.72083 -14.252661 -14.252661 251.44252 251.44252 246973.02 246973.02 830.1209 830.1209 5000 118.59767 118.59767 -11.251092 -11.251092 251.20124 251.20124 303753.34 303753.34 631.33924 631.33924 Loop time of 10.2346 on 1 procs for 1000 steps with 4000 atoms Performance: 8.442 ns/day, 2.843 hours/ns, 97.707 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4179 | 9.4179 | 9.4179 | 0.0 | 92.02 Neigh | 0.38239 | 0.38239 | 0.38239 | 0.0 | 3.74 Comm | 0.093882 | 0.093882 | 0.093882 | 0.0 | 0.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3033 | 0.3033 | 0.3033 | 0.0 | 2.96 Other | | 0.0371 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184252 ave 184252 max 184252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184252 Ave neighs/atom = 46.063 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.113428072504, Press = 637.531301336507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 118.59767 118.59767 -11.251092 -11.251092 251.20124 251.20124 303753.34 303753.34 631.33924 631.33924 6000 121.23568 121.23568 -10.307433 -10.307433 254.47908 254.47908 369716.23 369716.23 470.1002 470.1002 Loop time of 9.08475 on 1 procs for 1000 steps with 4000 atoms Performance: 9.510 ns/day, 2.524 hours/ns, 110.075 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1566 | 8.1566 | 8.1566 | 0.0 | 89.78 Neigh | 0.44186 | 0.44186 | 0.44186 | 0.0 | 4.86 Comm | 0.092338 | 0.092338 | 0.092338 | 0.0 | 1.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37724 | 0.37724 | 0.37724 | 0.0 | 4.15 Other | | 0.01672 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151732 ave 151732 max 151732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151732 Ave neighs/atom = 37.933 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.106172234529, Press = 550.018175167954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 121.23568 121.23568 -10.307433 -10.307433 254.47908 254.47908 369716.23 369716.23 470.1002 470.1002 7000 121.78272 121.78272 -8.4206168 -8.4206168 251.88718 251.88718 446591.79 446591.79 368.9378 368.9378 Loop time of 8.24428 on 1 procs for 1000 steps with 4000 atoms Performance: 10.480 ns/day, 2.290 hours/ns, 121.296 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2465 | 7.2465 | 7.2465 | 0.0 | 87.90 Neigh | 0.37758 | 0.37758 | 0.37758 | 0.0 | 4.58 Comm | 0.069706 | 0.069706 | 0.069706 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53394 | 0.53394 | 0.53394 | 0.0 | 6.48 Other | | 0.01652 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125872 ave 125872 max 125872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125872 Ave neighs/atom = 31.468 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129083909522, Press = 489.181751067957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 121.78272 121.78272 -8.4206168 -8.4206168 251.88718 251.88718 446591.79 446591.79 368.9378 368.9378 8000 123.38329 123.38329 -7.2840388 -7.2840388 252.78481 252.78481 536265.24 536265.24 296.58075 296.58075 Loop time of 6.85185 on 1 procs for 1000 steps with 4000 atoms Performance: 12.610 ns/day, 1.903 hours/ns, 145.946 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0757 | 6.0757 | 6.0757 | 0.0 | 88.67 Neigh | 0.33551 | 0.33551 | 0.33551 | 0.0 | 4.90 Comm | 0.027756 | 0.027756 | 0.027756 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35661 | 0.35661 | 0.35661 | 0.0 | 5.20 Other | | 0.05624 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3521 ave 3521 max 3521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104422 ave 104422 max 104422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104422 Ave neighs/atom = 26.1055 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.039901717677, Press = 439.613942261349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 123.38329 123.38329 -7.2840388 -7.2840388 252.78481 252.78481 536265.24 536265.24 296.58075 296.58075 9000 124.95177 124.95177 -5.4407369 -5.4407369 252.25315 252.25315 641681.12 641681.12 249.64943 249.64943 Loop time of 6.10528 on 1 procs for 1000 steps with 4000 atoms Performance: 14.152 ns/day, 1.696 hours/ns, 163.793 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2235 | 5.2235 | 5.2235 | 0.0 | 85.56 Neigh | 0.36131 | 0.36131 | 0.36131 | 0.0 | 5.92 Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41787 | 0.41787 | 0.41787 | 0.0 | 6.84 Other | | 0.05612 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3280 ave 3280 max 3280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87254 ave 87254 max 87254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87254 Ave neighs/atom = 21.8135 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264953322134, Press = 398.947682850036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 124.95177 124.95177 -5.4407369 -5.4407369 252.25315 252.25315 641681.12 641681.12 249.64943 249.64943 10000 124.95092 124.95092 -4.9026319 -4.9026319 251.21051 251.21051 765035.47 765035.47 200.75747 200.75747 Loop time of 5.61512 on 1 procs for 1000 steps with 4000 atoms Performance: 15.387 ns/day, 1.560 hours/ns, 178.091 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7793 | 4.7793 | 4.7793 | 0.0 | 85.11 Neigh | 0.27133 | 0.27133 | 0.27133 | 0.0 | 4.83 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48495 | 0.48495 | 0.48495 | 0.0 | 8.64 Other | | 0.05524 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73102 ave 73102 max 73102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73102 Ave neighs/atom = 18.2755 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.083790794177, Press = 364.331546543538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 124.95092 124.95092 -4.9026319 -4.9026319 251.21051 251.21051 765035.47 765035.47 200.75747 200.75747 11000 125.67282 125.67282 -3.9647439 -3.9647439 250.79266 250.79266 909091.6 909091.6 166.77125 166.77125 Loop time of 4.76071 on 1 procs for 1000 steps with 4000 atoms Performance: 18.149 ns/day, 1.322 hours/ns, 210.053 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8857 | 3.8857 | 3.8857 | 0.0 | 81.62 Neigh | 0.34109 | 0.34109 | 0.34109 | 0.0 | 7.16 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 2.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41566 | 0.41566 | 0.41566 | 0.0 | 8.73 Other | | 0.01518 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2774 ave 2774 max 2774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61526 ave 61526 max 61526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61526 Ave neighs/atom = 15.3815 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910843813866, Press = 334.472221397468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 125.67282 125.67282 -3.9647439 -3.9647439 250.79266 250.79266 909091.6 909091.6 166.77125 166.77125 12000 124.88375 124.88375 -3.4818908 -3.4818908 248.33203 248.33203 1079302.9 1079302.9 135.22413 135.22413 Loop time of 3.86866 on 1 procs for 1000 steps with 4000 atoms Performance: 22.333 ns/day, 1.075 hours/ns, 258.488 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2255 | 3.2255 | 3.2255 | 0.0 | 83.38 Neigh | 0.17574 | 0.17574 | 0.17574 | 0.0 | 4.54 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 3.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33082 | 0.33082 | 0.33082 | 0.0 | 8.55 Other | | 0.01493 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51832 ave 51832 max 51832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51832 Ave neighs/atom = 12.958 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.866333631037, Press = 308.874482359018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 124.88375 124.88375 -3.4818908 -3.4818908 248.33203 248.33203 1079302.9 1079302.9 135.22413 135.22413 13000 127.63891 127.63891 -2.7012999 -2.7012999 252.15197 252.15197 1277776.8 1277776.8 117.26157 117.26157 Loop time of 3.38757 on 1 procs for 1000 steps with 4000 atoms Performance: 25.505 ns/day, 0.941 hours/ns, 295.197 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6415 | 2.6415 | 2.6415 | 0.0 | 77.98 Neigh | 0.2858 | 0.2858 | 0.2858 | 0.0 | 8.44 Comm | 0.080662 | 0.080662 | 0.080662 | 0.0 | 2.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36504 | 0.36504 | 0.36504 | 0.0 | 10.78 Other | | 0.01456 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2427 ave 2427 max 2427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 10.8545 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814885487395, Press = 286.332027340199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 127.63891 127.63891 -2.7012999 -2.7012999 252.15197 252.15197 1277776.8 1277776.8 117.26157 117.26157 14000 128.50026 128.50026 -2.4049497 -2.4049497 253.24501 253.24501 1511139.3 1511139.3 97.973513 97.973513 Loop time of 3.20724 on 1 procs for 1000 steps with 4000 atoms Performance: 26.939 ns/day, 0.891 hours/ns, 311.795 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5704 | 2.5704 | 2.5704 | 0.0 | 80.14 Neigh | 0.18718 | 0.18718 | 0.18718 | 0.0 | 5.84 Comm | 0.059291 | 0.059291 | 0.059291 | 0.0 | 1.85 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37575 | 0.37575 | 0.37575 | 0.0 | 11.72 Other | | 0.01462 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2287 ave 2287 max 2287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36934 ave 36934 max 36934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36934 Ave neighs/atom = 9.2335 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880414717885, Press = 266.520359298037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 128.50026 128.50026 -2.4049497 -2.4049497 253.24501 253.24501 1511139.3 1511139.3 97.973513 97.973513 15000 130.68671 130.68671 -1.9025211 -1.9025211 256.50286 256.50286 1784680.3 1784680.3 83.384388 83.384388 Loop time of 3.09517 on 1 procs for 1000 steps with 4000 atoms Performance: 27.914 ns/day, 0.860 hours/ns, 323.084 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5197 | 2.5197 | 2.5197 | 0.0 | 81.41 Neigh | 0.14635 | 0.14635 | 0.14635 | 0.0 | 4.73 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37547 | 0.37547 | 0.37547 | 0.0 | 12.13 Other | | 0.03453 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31346 ave 31346 max 31346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31346 Ave neighs/atom = 7.8365 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906544814847, Press = 248.931560586079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 130.68671 130.68671 -1.9025211 -1.9025211 256.50286 256.50286 1784680.3 1784680.3 83.384388 83.384388 16000 127.68172 127.68172 -1.6493557 -1.6493557 250.19974 250.19974 2105941.9 2105941.9 68.609598 68.609598 Loop time of 2.67482 on 1 procs for 1000 steps with 4000 atoms Performance: 32.301 ns/day, 0.743 hours/ns, 373.857 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 76.81 Neigh | 0.098809 | 0.098809 | 0.098809 | 0.0 | 3.69 Comm | 0.057845 | 0.057845 | 0.057845 | 0.0 | 2.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40947 | 0.40947 | 0.40947 | 0.0 | 15.31 Other | | 0.05423 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2030 ave 2030 max 2030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26702 ave 26702 max 26702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26702 Ave neighs/atom = 6.6755 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897009516096, Press = 233.256602070261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.68172 127.68172 -1.6493557 -1.6493557 250.19974 250.19974 2105941.9 2105941.9 68.609598 68.609598 17000 128.16181 128.16181 -1.6371954 -1.6371954 251.10497 251.10497 2481935.2 2481935.2 56.635433 56.635433 Loop time of 2.53172 on 1 procs for 1000 steps with 4000 atoms Performance: 34.127 ns/day, 0.703 hours/ns, 394.988 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.002 | 2.002 | 2.002 | 0.0 | 79.08 Neigh | 0.12395 | 0.12395 | 0.12395 | 0.0 | 4.90 Comm | 0.077512 | 0.077512 | 0.077512 | 0.0 | 3.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28685 | 0.28685 | 0.28685 | 0.0 | 11.33 Other | | 0.04137 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1934 ave 1934 max 1934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 5.692 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93783101117, Press = 219.188594588264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 128.16181 128.16181 -1.6371954 -1.6371954 251.10497 251.10497 2481935.2 2481935.2 56.635433 56.635433 18000 127.37751 127.37751 -1.4452312 -1.4452312 249.21633 249.21633 2922535.6 2922535.6 47.77537 47.77537 Loop time of 2.44817 on 1 procs for 1000 steps with 4000 atoms Performance: 35.292 ns/day, 0.680 hours/ns, 408.469 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8085 | 1.8085 | 1.8085 | 0.0 | 73.87 Neigh | 0.15214 | 0.15214 | 0.15214 | 0.0 | 6.21 Comm | 0.056906 | 0.056906 | 0.056906 | 0.0 | 2.32 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39628 | 0.39628 | 0.39628 | 0.0 | 16.19 Other | | 0.03434 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1866 ave 1866 max 1866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19082 ave 19082 max 19082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19082 Ave neighs/atom = 4.7705 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.960195891865, Press = 206.522143828774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 127.37751 127.37751 -1.4452312 -1.4452312 249.21633 249.21633 2922535.6 2922535.6 47.77537 47.77537 19000 127.72612 127.72612 -1.0506405 -1.0506405 249.12738 249.12738 3437366.6 3437366.6 40.996132 40.996132 Loop time of 2.35783 on 1 procs for 1000 steps with 4000 atoms Performance: 36.644 ns/day, 0.655 hours/ns, 424.118 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7377 | 1.7377 | 1.7377 | 0.0 | 73.70 Neigh | 0.14066 | 0.14066 | 0.14066 | 0.0 | 5.97 Comm | 0.033408 | 0.033408 | 0.033408 | 0.0 | 1.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43154 | 0.43154 | 0.43154 | 0.0 | 18.30 Other | | 0.0145 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1786 ave 1786 max 1786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16290 ave 16290 max 16290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16290 Ave neighs/atom = 4.0725 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.95605467557, Press = 195.06509034019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.424 | 6.424 | 6.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 127.72612 127.72612 -1.0506405 -1.0506405 249.12738 249.12738 3437366.6 3437366.6 40.996132 40.996132 20000 130.51633 130.51633 -0.93191691 -0.93191691 254.29554 254.29554 4039966.5 4039966.5 35.332981 35.332981 Loop time of 2.06386 on 1 procs for 1000 steps with 4000 atoms Performance: 41.863 ns/day, 0.573 hours/ns, 484.529 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 72.81 Neigh | 0.10538 | 0.10538 | 0.10538 | 0.0 | 5.11 Comm | 0.076086 | 0.076086 | 0.076086 | 0.0 | 3.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3459 | 0.3459 | 0.3459 | 0.0 | 16.76 Other | | 0.03377 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1704 ave 1704 max 1704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13904 ave 13904 max 13904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13904 Ave neighs/atom = 3.476 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881675024432, Press = 184.669904456421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 130.51633 130.51633 -0.93191691 -0.93191691 254.29554 254.29554 4039966.5 4039966.5 35.332981 35.332981 21000 130.36443 130.36443 -0.88862496 -0.88862496 253.91793 253.91793 4745251.7 4745251.7 29.78042 29.78042 Loop time of 1.77814 on 1 procs for 1000 steps with 4000 atoms Performance: 48.590 ns/day, 0.494 hours/ns, 562.387 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 64.27 Neigh | 0.063428 | 0.063428 | 0.063428 | 0.0 | 3.57 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 1.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46338 | 0.46338 | 0.46338 | 0.0 | 26.06 Other | | 0.07346 | | | 4.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11996 ave 11996 max 11996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11996 Ave neighs/atom = 2.999 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.868239913954, Press = 175.205062310224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 130.36443 130.36443 -0.88862496 -0.88862496 253.91793 253.91793 4745251.7 4745251.7 29.78042 29.78042 22000 131.75638 131.75638 -0.79608027 -0.79608027 256.43172 256.43172 5572636 5572636 25.611456 25.611456 Loop time of 1.73387 on 1 procs for 1000 steps with 4000 atoms Performance: 49.831 ns/day, 0.482 hours/ns, 576.746 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1932 | 1.1932 | 1.1932 | 0.0 | 68.82 Neigh | 0.082261 | 0.082261 | 0.082261 | 0.0 | 4.74 Comm | 0.033798 | 0.033798 | 0.033798 | 0.0 | 1.95 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39149 | 0.39149 | 0.39149 | 0.0 | 22.58 Other | | 0.0331 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1397 ave 1397 max 1397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10096 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 2.524 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88522189728, Press = 166.570103862249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 131.75638 131.75638 -0.79608027 -0.79608027 256.43172 256.43172 5572636 5572636 25.611456 25.611456 23000 128.58599 128.58599 -0.51164513 -0.51164513 249.74812 249.74812 6543167.4 6543167.4 21.352502 21.352502 Loop time of 1.87747 on 1 procs for 1000 steps with 4000 atoms Performance: 46.019 ns/day, 0.522 hours/ns, 532.633 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 66.78 Neigh | 0.1413 | 0.1413 | 0.1413 | 0.0 | 7.53 Comm | 0.0334 | 0.0334 | 0.0334 | 0.0 | 1.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39534 | 0.39534 | 0.39534 | 0.0 | 21.06 Other | | 0.05357 | | | 2.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1276 ave 1276 max 1276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 2.1295 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932279999385, Press = 158.664512132387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 128.58599 128.58599 -0.51164513 -0.51164513 249.74812 249.74812 6543167.4 6543167.4 21.352502 21.352502 24000 129.8652 129.8652 -0.58274889 -0.58274889 252.36041 252.36041 7676682.6 7676682.6 18.268817 18.268817 Loop time of 1.73707 on 1 procs for 1000 steps with 4000 atoms Performance: 49.739 ns/day, 0.483 hours/ns, 575.682 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 62.48 Neigh | 0.060624 | 0.060624 | 0.060624 | 0.0 | 3.49 Comm | 0.032648 | 0.032648 | 0.032648 | 0.0 | 1.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50505 | 0.50505 | 0.50505 | 0.0 | 29.07 Other | | 0.05337 | | | 3.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1195 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7212 Ave neighs/atom = 1.803 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903570482458, Press = 151.401255632801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.626 | 6.626 | 6.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 129.8652 129.8652 -0.58274889 -0.58274889 252.36041 252.36041 7676682.6 7676682.6 18.268817 18.268817 25000 128.48809 128.48809 -0.40859772 -0.40859772 249.35938 249.35938 9002147.4 9002147.4 15.445947 15.445947 Loop time of 1.41447 on 1 procs for 1000 steps with 4000 atoms Performance: 61.083 ns/day, 0.393 hours/ns, 706.979 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81448 | 0.81448 | 0.81448 | 0.0 | 57.58 Neigh | 0.10027 | 0.10027 | 0.10027 | 0.0 | 7.09 Comm | 0.052042 | 0.052042 | 0.052042 | 0.0 | 3.68 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.39451 | 0.39451 | 0.39451 | 0.0 | 27.89 Other | | 0.05312 | | | 3.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6080 Ave neighs/atom = 1.52 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912341830655, Press = 144.712111674098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.707 | 6.707 | 6.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 128.48809 128.48809 -0.40859772 -0.40859772 249.35938 249.35938 9002147.4 9002147.4 15.445947 15.445947 26000 128.54807 128.54807 -0.32132708 -0.32132708 249.30658 249.30658 10555484 10555484 13.131259 13.131259 Loop time of 1.45331 on 1 procs for 1000 steps with 4000 atoms Performance: 59.451 ns/day, 0.404 hours/ns, 688.086 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97777 | 0.97777 | 0.97777 | 0.0 | 67.28 Neigh | 0.11819 | 0.11819 | 0.11819 | 0.0 | 8.13 Comm | 0.05142 | 0.05142 | 0.05142 | 0.0 | 3.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29305 | 0.29305 | 0.29305 | 0.0 | 20.16 Other | | 0.01284 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1065 ave 1065 max 1065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5234 Ave neighs/atom = 1.3085 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.938001177941, Press = 138.54017770205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 128.54807 128.54807 -0.32132708 -0.32132708 249.30658 249.30658 10555484 10555484 13.131259 13.131259 27000 130.28332 130.28332 -0.21079266 -0.21079266 252.44972 252.44972 12365225 12365225 11.406381 11.406381 Loop time of 1.3268 on 1 procs for 1000 steps with 4000 atoms Performance: 65.119 ns/day, 0.369 hours/ns, 753.692 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77752 | 0.77752 | 0.77752 | 0.0 | 58.60 Neigh | 0.15099 | 0.15099 | 0.15099 | 0.0 | 11.38 Comm | 0.011156 | 0.011156 | 0.011156 | 0.0 | 0.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37416 | 0.37416 | 0.37416 | 0.0 | 28.20 Other | | 0.01294 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1013 ave 1013 max 1013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4382 Ave neighs/atom = 1.0955 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930430484611, Press = 132.827589808887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.831 | 6.831 | 6.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 130.28332 130.28332 -0.21079266 -0.21079266 252.44972 252.44972 12365225 12365225 11.406381 11.406381 28000 133.40393 133.40393 -0.2549921 -0.2549921 258.57224 258.57224 14481230 14481230 9.8848262 9.8848262 Loop time of 1.42868 on 1 procs for 1000 steps with 4000 atoms Performance: 60.475 ns/day, 0.397 hours/ns, 699.945 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86584 | 0.86584 | 0.86584 | 0.0 | 60.60 Neigh | 0.14262 | 0.14262 | 0.14262 | 0.0 | 9.98 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 0.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39618 | 0.39618 | 0.39618 | 0.0 | 27.73 Other | | 0.01298 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 953 ave 953 max 953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3702 ave 3702 max 3702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3702 Ave neighs/atom = 0.9255 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913742339641, Press = 127.531109181915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 133.40393 133.40393 -0.2549921 -0.2549921 258.57224 258.57224 14481230 14481230 9.8848262 9.8848262 29000 129.79883 129.79883 -0.15023888 -0.15023888 251.39528 251.39528 16963271 16963271 8.2485336 8.2485336 Loop time of 1.28188 on 1 procs for 1000 steps with 4000 atoms Performance: 67.401 ns/day, 0.356 hours/ns, 780.102 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77363 | 0.77363 | 0.77363 | 0.0 | 60.35 Neigh | 0.10185 | 0.10185 | 0.10185 | 0.0 | 7.95 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38339 | 0.38339 | 0.38339 | 0.0 | 29.91 Other | | 0.01264 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3302 Ave neighs/atom = 0.8255 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957068506347, Press = 122.61225592698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 129.79883 129.79883 -0.15023888 -0.15023888 251.39528 251.39528 16963271 16963271 8.2485336 8.2485336 30000 129.04846 129.04846 -0.17838949 -0.17838949 249.99811 249.99811 19837102 19837102 6.9710961 6.9710961 Loop time of 1.33552 on 1 procs for 1000 steps with 4000 atoms Performance: 64.694 ns/day, 0.371 hours/ns, 748.771 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71459 | 0.71459 | 0.71459 | 0.0 | 53.51 Neigh | 0.084507 | 0.084507 | 0.084507 | 0.0 | 6.33 Comm | 0.010157 | 0.010157 | 0.010157 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49359 | 0.49359 | 0.49359 | 0.0 | 36.96 Other | | 0.03264 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2706 Ave neighs/atom = 0.6765 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.883246899378, Press = 118.029675587622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.184 | 7.184 | 7.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.04846 129.04846 -0.17838949 -0.17838949 249.99811 249.99811 19837102 19837102 6.9710961 6.9710961 31000 131.30083 131.30083 -0.18898081 -0.18898081 254.37596 254.37596 23208852 23208852 6.0521909 6.0521909 Loop time of 1.11547 on 1 procs for 1000 steps with 4000 atoms Performance: 77.456 ns/day, 0.310 hours/ns, 896.484 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52073 | 0.52073 | 0.52073 | 0.0 | 46.68 Neigh | 0.11759 | 0.11759 | 0.11759 | 0.0 | 10.54 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 0.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41448 | 0.41448 | 0.41448 | 0.0 | 37.16 Other | | 0.05248 | | | 4.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2346 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2346 Ave neighs/atom = 0.5865 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.870491816396, Press = 113.757276640378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.327 | 7.327 | 7.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.30083 131.30083 -0.18898081 -0.18898081 254.37596 254.37596 23208852 23208852 6.0521909 6.0521909 32000 131.26699 131.26699 -0.19900474 -0.19900474 254.32988 254.32988 27140878 27140878 5.1733039 5.1733039 Loop time of 1.16223 on 1 procs for 1000 steps with 4000 atoms Performance: 74.340 ns/day, 0.323 hours/ns, 860.412 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56803 | 0.56803 | 0.56803 | 0.0 | 48.87 Neigh | 0.10865 | 0.10865 | 0.10865 | 0.0 | 9.35 Comm | 0.029797 | 0.029797 | 0.029797 | 0.0 | 2.56 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44346 | 0.44346 | 0.44346 | 0.0 | 38.16 Other | | 0.01225 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2070 ave 2070 max 2070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2070 Ave neighs/atom = 0.5175 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846676957293, Press = 109.764747344909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.484 | 7.484 | 7.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.26699 131.26699 -0.19900474 -0.19900474 254.32988 254.32988 27140878 27140878 5.1733039 5.1733039 33000 131.42803 131.42803 -0.11599364 -0.11599364 254.48084 254.48084 31741272 31741272 4.4311887 4.4311887 Loop time of 1.18723 on 1 procs for 1000 steps with 4000 atoms Performance: 72.774 ns/day, 0.330 hours/ns, 842.295 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64273 | 0.64273 | 0.64273 | 0.0 | 54.14 Neigh | 0.13318 | 0.13318 | 0.13318 | 0.0 | 11.22 Comm | 0.0094454 | 0.0094454 | 0.0094454 | 0.0 | 0.80 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3901 | 0.3901 | 0.3901 | 0.0 | 32.86 Other | | 0.01175 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 738 ave 738 max 738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1738 ave 1738 max 1738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1738 Ave neighs/atom = 0.4345 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.839435727536, Press = 106.02832652427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.714 | 7.714 | 7.714 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 131.42803 131.42803 -0.11599364 -0.11599364 254.48084 254.48084 31741272 31741272 4.4311887 4.4311887 34000 131.82672 131.82672 -0.1129066 -0.1129066 255.24616 255.24616 37123155 37123155 3.7944597 3.7944597 Loop time of 1.10603 on 1 procs for 1000 steps with 4000 atoms Performance: 78.117 ns/day, 0.307 hours/ns, 904.135 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68437 | 0.68437 | 0.68437 | 0.0 | 61.88 Neigh | 0.11344 | 0.11344 | 0.11344 | 0.0 | 10.26 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 2.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24826 | 0.24826 | 0.24826 | 0.0 | 22.45 Other | | 0.03103 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 677 ave 677 max 677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1434 ave 1434 max 1434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1434 Ave neighs/atom = 0.3585 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.87296917149, Press = 102.525348931907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.905 | 7.905 | 7.905 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 131.82672 131.82672 -0.1129066 -0.1129066 255.24616 255.24616 37123155 37123155 3.7944597 3.7944597 35000 133.39946 133.39946 -0.097409631 -0.097409631 258.25875 258.25875 43388344 43388344 3.2882693 3.2882693 Loop time of 1.40846 on 1 procs for 1000 steps with 4000 atoms Performance: 61.344 ns/day, 0.391 hours/ns, 709.996 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78757 | 0.78757 | 0.78757 | 0.0 | 55.92 Neigh | 0.12732 | 0.12732 | 0.12732 | 0.0 | 9.04 Comm | 0.02872 | 0.02872 | 0.02872 | 0.0 | 2.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.39279 | 0.39279 | 0.39279 | 0.0 | 27.89 Other | | 0.07203 | | | 5.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1254 Ave neighs/atom = 0.3135 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.874131669973, Press = 99.2350205801796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.183 | 8.183 | 8.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 133.39946 133.39946 -0.097409631 -0.097409631 258.25875 258.25875 43388344 43388344 3.2882693 3.2882693 36000 128.38769 128.38769 -0.11663949 -0.11663949 248.60033 248.60033 50722273 50722273 2.7036903 2.7036903 Loop time of 1.25765 on 1 procs for 1000 steps with 4000 atoms Performance: 68.700 ns/day, 0.349 hours/ns, 795.134 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64091 | 0.64091 | 0.64091 | 0.0 | 50.96 Neigh | 0.13206 | 0.13206 | 0.13206 | 0.0 | 10.50 Comm | 0.0087957 | 0.0087957 | 0.0087957 | 0.0 | 0.70 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.46358 | 0.46358 | 0.46358 | 0.0 | 36.86 Other | | 0.01228 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 627 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072 Ave neighs/atom = 0.268 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.894057676315, Press = 96.1403291894399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.491 | 8.491 | 8.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 128.38769 128.38769 -0.11663949 -0.11663949 248.60033 248.60033 50722273 50722273 2.7036903 2.7036903 37000 129.6811 129.6811 -0.070563742 -0.070563742 251.01339 251.01339 59243703 59243703 2.3401944 2.3401944 Loop time of 1.06681 on 1 procs for 1000 steps with 4000 atoms Performance: 80.989 ns/day, 0.296 hours/ns, 937.375 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47112 | 0.47112 | 0.47112 | 0.0 | 44.16 Neigh | 0.17624 | 0.17624 | 0.17624 | 0.0 | 16.52 Comm | 0.0082011 | 0.0082011 | 0.0082011 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39965 | 0.39965 | 0.39965 | 0.0 | 37.46 Other | | 0.01157 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 593 ave 593 max 593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924 Ave neighs/atom = 0.231 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.885346212555, Press = 93.2247360505692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.83 | 8.83 | 8.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 129.6811 129.6811 -0.070563742 -0.070563742 251.01339 251.01339 59243703 59243703 2.3401944 2.3401944 38000 131.37166 131.37166 -0.0084445524 -0.0084445524 254.16373 254.16373 69185858 69185858 2.0342105 2.0342105 Loop time of 1.29233 on 1 procs for 1000 steps with 4000 atoms Performance: 66.856 ns/day, 0.359 hours/ns, 773.797 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66382 | 0.66382 | 0.66382 | 0.0 | 51.37 Neigh | 0.22367 | 0.22367 | 0.22367 | 0.0 | 17.31 Comm | 0.0085909 | 0.0085909 | 0.0085909 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30426 | 0.30426 | 0.30426 | 0.0 | 23.54 Other | | 0.09195 | | | 7.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794 Ave neighs/atom = 0.1985 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880433730648, Press = 90.474210465221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.201 | 9.201 | 9.201 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 131.37166 131.37166 -0.0084445524 -0.0084445524 254.16373 254.16373 69185858 69185858 2.0342105 2.0342105 39000 131.45367 131.45367 -0.083774466 -0.083774466 254.4681 254.4681 80799331 80799331 1.7391855 1.7391855 Loop time of 0.994389 on 1 procs for 1000 steps with 4000 atoms Performance: 86.888 ns/day, 0.276 hours/ns, 1005.643 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42219 | 0.42219 | 0.42219 | 0.0 | 42.46 Neigh | 0.16985 | 0.16985 | 0.16985 | 0.0 | 17.08 Comm | 0.0081007 | 0.0081007 | 0.0081007 | 0.0 | 0.81 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.34269 | 0.34269 | 0.34269 | 0.0 | 34.46 Other | | 0.05153 | | | 5.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668 ave 668 max 668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668 Ave neighs/atom = 0.167 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 80799330.9476699 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:03:01