# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.226186460256581*${_u_distance} variable latticeconst_converted equal 4.226186460256581*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000468016 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ne__MO_966254629593_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 75482.4456404676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75482.4456404676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75482.4456404676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 56.240762 56.240762 -105.63002 -105.63002 313.15 313.15 75482.446 75482.446 2290.559 2290.559 1000 142.48333 142.48333 -20.604048 -20.604048 315.50359 315.50359 111794.35 111794.35 4622.2358 4622.2358 Loop time of 269.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.992 hours/ns, 3.704 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.62 | 263.62 | 263.62 | 0.0 | 97.65 Neigh | 5.592 | 5.592 | 5.592 | 0.0 | 2.07 Comm | 0.26278 | 0.26278 | 0.26278 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38818 | 0.38818 | 0.38818 | 0.0 | 0.14 Other | | 0.1062 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17469 ave 17469 max 17469 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: 3.52229e+06 ave 3.52229e+06 max 3.52229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3522292 Ave neighs/atom = 880.573 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 142.48333 142.48333 -20.604048 -20.604048 315.50359 315.50359 111794.35 111794.35 4622.2358 4622.2358 2000 141.07066 141.07066 -21.142587 -21.142587 313.81252 313.81252 152011.46 152011.46 2311.4324 2311.4324 Loop time of 186.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.880 hours/ns, 5.354 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.12 | 181.12 | 181.12 | 0.0 | 96.98 Neigh | 4.9388 | 4.9388 | 4.9388 | 0.0 | 2.64 Comm | 0.30387 | 0.30387 | 0.30387 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35801 | 0.35801 | 0.35801 | 0.0 | 0.19 Other | | 0.04452 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14963 ave 14963 max 14963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5892e+06 ave 2.5892e+06 max 2.5892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2589202 Ave neighs/atom = 647.301 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 141.07066 141.07066 -21.142587 -21.142587 313.81252 313.81252 152011.46 152011.46 2311.4324 2311.4324 3000 143.05645 143.05645 -17.871969 -17.871969 311.32694 311.32694 194954.7 194954.7 1474.736 1474.736 Loop time of 137.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.163 hours/ns, 7.279 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.09 | 133.09 | 133.09 | 0.0 | 96.87 Neigh | 3.5069 | 3.5069 | 3.5069 | 0.0 | 2.55 Comm | 0.24865 | 0.24865 | 0.24865 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49707 | 0.49707 | 0.49707 | 0.0 | 0.36 Other | | 0.04289 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.00427e+06 ave 2.00427e+06 max 2.00427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2004268 Ave neighs/atom = 501.067 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 143.05645 143.05645 -17.871969 -17.871969 311.32694 311.32694 194954.7 194954.7 1474.736 1474.736 4000 147.13909 147.13909 -14.546895 -14.546895 312.7925 312.7925 243537.07 243537.07 1072.8807 1072.8807 Loop time of 105.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.362 hours/ns, 9.460 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.94 | 101.94 | 101.94 | 0.0 | 96.44 Neigh | 2.9591 | 2.9591 | 2.9591 | 0.0 | 2.80 Comm | 0.28204 | 0.28204 | 0.28204 | 0.0 | 0.27 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.43775 | 0.43775 | 0.43775 | 0.0 | 0.41 Other | | 0.08201 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11750 ave 11750 max 11750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.60172e+06 ave 1.60172e+06 max 1.60172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1601722 Ave neighs/atom = 400.43 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 147.13909 147.13909 -14.546895 -14.546895 312.7925 312.7925 243537.07 243537.07 1072.8807 1072.8807 5000 149.36338 149.36338 -13.501694 -13.501694 315.07354 315.07354 299938.28 299938.28 760.85031 760.85031 Loop time of 86.5918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.053 hours/ns, 11.548 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.563 | 83.563 | 83.563 | 0.0 | 96.50 Neigh | 2.2659 | 2.2659 | 2.2659 | 0.0 | 2.62 Comm | 0.21471 | 0.21471 | 0.21471 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50839 | 0.50839 | 0.50839 | 0.0 | 0.59 Other | | 0.03966 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.30191e+06 ave 1.30191e+06 max 1.30191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1301912 Ave neighs/atom = 325.478 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.424577023498, Press = 779.292478420262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 149.36338 149.36338 -13.501694 -13.501694 315.07354 315.07354 299938.28 299938.28 760.85031 760.85031 6000 151.61223 151.61223 -10.581059 -10.581059 313.77392 313.77392 365263.6 365263.6 598.70773 598.70773 Loop time of 70.5297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.225 ns/day, 19.592 hours/ns, 14.178 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.973 | 67.973 | 67.973 | 0.0 | 96.37 Neigh | 1.9474 | 1.9474 | 1.9474 | 0.0 | 2.76 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44109 | 0.44109 | 0.44109 | 0.0 | 0.63 Other | | 0.06071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9690 ave 9690 max 9690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07303e+06 ave 1.07303e+06 max 1.07303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1073026 Ave neighs/atom = 268.257 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254787301804, Press = 690.274472002351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 151.61223 151.61223 -10.581059 -10.581059 313.77392 313.77392 365263.6 365263.6 598.70773 598.70773 7000 153.06287 153.06287 -9.4407664 -9.4407664 314.37431 314.37431 441653.49 441653.49 460.75978 460.75978 Loop time of 56.9499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.819 hours/ns, 17.559 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.899 | 54.899 | 54.899 | 0.0 | 96.40 Neigh | 1.5107 | 1.5107 | 1.5107 | 0.0 | 2.65 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38691 | 0.38691 | 0.38691 | 0.0 | 0.68 Other | | 0.02015 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8963 ave 8963 max 8963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 885270 ave 885270 max 885270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 885270 Ave neighs/atom = 221.317 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.145390925995, Press = 615.364666974023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 153.06287 153.06287 -9.4407664 -9.4407664 314.37431 314.37431 441653.49 441653.49 460.75978 460.75978 8000 154.62349 154.62349 -7.1727406 -7.1727406 313.00578 313.00578 530528.96 530528.96 384.81376 384.81376 Loop time of 49.4171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.727 hours/ns, 20.236 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.239 | 47.239 | 47.239 | 0.0 | 95.59 Neigh | 1.5342 | 1.5342 | 1.5342 | 0.0 | 3.10 Comm | 0.17927 | 0.17927 | 0.17927 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40426 | 0.40426 | 0.40426 | 0.0 | 0.82 Other | | 0.05984 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8198 ave 8198 max 8198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 740666 ave 740666 max 740666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740666 Ave neighs/atom = 185.167 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.152518904315, Press = 552.87235412175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 154.62349 154.62349 -7.1727406 -7.1727406 313.00578 313.00578 530528.96 530528.96 384.81376 384.81376 9000 154.43829 154.43829 -6.5865174 -6.5865174 311.51341 311.51341 635519.68 635519.68 302.61904 302.61904 Loop time of 41.4132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.086 ns/day, 11.504 hours/ns, 24.147 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.538 | 39.538 | 39.538 | 0.0 | 95.47 Neigh | 1.1443 | 1.1443 | 1.1443 | 0.0 | 2.76 Comm | 0.20438 | 0.20438 | 0.20438 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46691 | 0.46691 | 0.46691 | 0.0 | 1.13 Other | | 0.05939 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619986 ave 619986 max 619986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619986 Ave neighs/atom = 154.996 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.311445516529, Press = 502.046561735882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 154.43829 154.43829 -6.5865174 -6.5865174 311.51341 311.51341 635519.68 635519.68 302.61904 302.61904 10000 156.01583 156.01583 -5.7643431 -5.7643431 312.97471 312.97471 757387.95 757387.95 247.05971 247.05971 Loop time of 34.9951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.721 hours/ns, 28.575 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.427 | 33.427 | 33.427 | 0.0 | 95.52 Neigh | 1.0835 | 1.0835 | 1.0835 | 0.0 | 3.10 Comm | 0.070691 | 0.070691 | 0.070691 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35484 | 0.35484 | 0.35484 | 0.0 | 1.01 Other | | 0.05881 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6855 ave 6855 max 6855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517080 ave 517080 max 517080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517080 Ave neighs/atom = 129.27 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.188893210354, Press = 457.935706693006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 156.01583 156.01583 -5.7643431 -5.7643431 312.97471 312.97471 757387.95 757387.95 247.05971 247.05971 11000 156.64439 156.64439 -4.5885741 -4.5885741 311.9161 311.9161 900460.07 900460.07 209.67617 209.67617 Loop time of 29.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.947 ns/day, 8.144 hours/ns, 34.109 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.938 | 27.938 | 27.938 | 0.0 | 95.29 Neigh | 0.85286 | 0.85286 | 0.85286 | 0.0 | 2.91 Comm | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35094 | 0.35094 | 0.35094 | 0.0 | 1.20 Other | | 0.01856 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6383 ave 6383 max 6383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433722 ave 433722 max 433722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433722 Ave neighs/atom = 108.43 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903474006972, Press = 420.389339234342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 156.64439 156.64439 -4.5885741 -4.5885741 311.9161 311.9161 900460.07 900460.07 209.67617 209.67617 12000 156.38391 156.38391 -3.8082601 -3.8082601 309.90262 309.90262 1067994.6 1067994.6 172.97034 172.97034 Loop time of 24.524 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.812 hours/ns, 40.776 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.131 | 23.131 | 23.131 | 0.0 | 94.32 Neigh | 0.83561 | 0.83561 | 0.83561 | 0.0 | 3.41 Comm | 0.18416 | 0.18416 | 0.18416 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31519 | 0.31519 | 0.31519 | 0.0 | 1.29 Other | | 0.05808 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367872 ave 367872 max 367872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367872 Ave neighs/atom = 91.968 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.710019471275, Press = 387.858555551224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 156.38391 156.38391 -3.8082601 -3.8082601 309.90262 309.90262 1067994.6 1067994.6 172.97034 172.97034 13000 158.55711 158.55711 -3.112169 -3.112169 312.76019 312.76019 1264606.6 1264606.6 144.54522 144.54522 Loop time of 21.0565 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.849 hours/ns, 47.491 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.474 | 19.474 | 19.474 | 0.0 | 92.48 Neigh | 0.92113 | 0.92113 | 0.92113 | 0.0 | 4.37 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50264 | 0.50264 | 0.50264 | 0.0 | 2.39 Other | | 0.05775 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528 ave 5528 max 5528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308018 ave 308018 max 308018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308018 Ave neighs/atom = 77.0045 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.704611975992, Press = 359.481530855199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 158.55711 158.55711 -3.112169 -3.112169 312.76019 312.76019 1264606.6 1264606.6 144.54522 144.54522 14000 159.46633 159.46633 -2.7687921 -2.7687921 313.85484 313.85484 1495549.4 1495549.4 121.63785 121.63785 Loop time of 17.6074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.794 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.168 | 16.168 | 16.168 | 0.0 | 91.83 Neigh | 0.72084 | 0.72084 | 0.72084 | 0.0 | 4.09 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.57 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.56006 | 0.56006 | 0.56006 | 0.0 | 3.18 Other | | 0.05742 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5212 ave 5212 max 5212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261538 ave 261538 max 261538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261538 Ave neighs/atom = 65.3845 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.720918628372, Press = 334.544398134487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 159.46633 159.46633 -2.7687921 -2.7687921 313.85484 313.85484 1495549.4 1495549.4 121.63785 121.63785 15000 159.6481 159.6481 -1.9933578 -1.9933578 312.70635 312.70635 1766347.5 1766347.5 102.91466 102.91466 Loop time of 15.5374 on 1 procs for 1000 steps with 4000 atoms Performance: 5.561 ns/day, 4.316 hours/ns, 64.361 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.278 | 14.278 | 14.278 | 0.0 | 91.90 Neigh | 0.6572 | 0.6572 | 0.6572 | 0.0 | 4.23 Comm | 0.13212 | 0.13212 | 0.13212 | 0.0 | 0.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43289 | 0.43289 | 0.43289 | 0.0 | 2.79 Other | | 0.03687 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221450 ave 221450 max 221450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221450 Ave neighs/atom = 55.3625 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.643137088201, Press = 312.430388754418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 159.6481 159.6481 -1.9933578 -1.9933578 312.70635 312.70635 1766347.5 1766347.5 102.91466 102.91466 16000 160.08564 160.08564 -1.7000223 -1.7000223 312.98533 312.98533 2082703.7 2082703.7 87.021456 87.021456 Loop time of 13.8331 on 1 procs for 1000 steps with 4000 atoms Performance: 6.246 ns/day, 3.843 hours/ns, 72.290 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.698 | 12.698 | 12.698 | 0.0 | 91.80 Neigh | 0.60347 | 0.60347 | 0.60347 | 0.0 | 4.36 Comm | 0.054935 | 0.054935 | 0.054935 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39927 | 0.39927 | 0.39927 | 0.0 | 2.89 Other | | 0.07693 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187934 ave 187934 max 187934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187934 Ave neighs/atom = 46.9835 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.577657199246, Press = 292.672017114762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 160.08564 160.08564 -1.7000223 -1.7000223 312.98533 312.98533 2082703.7 2082703.7 87.021456 87.021456 17000 162.69307 162.69307 -1.9119733 -1.9119733 318.43961 318.43961 2453782.5 2453782.5 72.905525 72.905525 Loop time of 11.1571 on 1 procs for 1000 steps with 4000 atoms Performance: 7.744 ns/day, 3.099 hours/ns, 89.629 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.175 | 10.175 | 10.175 | 0.0 | 91.20 Neigh | 0.59777 | 0.59777 | 0.59777 | 0.0 | 5.36 Comm | 0.077199 | 0.077199 | 0.077199 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2906 | 0.2906 | 0.2906 | 0.0 | 2.60 Other | | 0.01616 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159712 ave 159712 max 159712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159712 Ave neighs/atom = 39.928 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.595372441406, Press = 274.981944245013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 162.69307 162.69307 -1.9119733 -1.9119733 318.43961 318.43961 2453782.5 2453782.5 72.905525 72.905525 18000 161.74711 161.74711 -1.4486825 -1.4486825 315.71333 315.71333 2887718.2 2887718.2 61.6978 61.6978 Loop time of 10.059 on 1 procs for 1000 steps with 4000 atoms Performance: 8.589 ns/day, 2.794 hours/ns, 99.413 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0203 | 9.0203 | 9.0203 | 0.0 | 89.67 Neigh | 0.43248 | 0.43248 | 0.43248 | 0.0 | 4.30 Comm | 0.091089 | 0.091089 | 0.091089 | 0.0 | 0.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47911 | 0.47911 | 0.47911 | 0.0 | 4.76 Other | | 0.03605 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3927 ave 3927 max 3927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135938 ave 135938 max 135938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135938 Ave neighs/atom = 33.9845 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.592819350055, Press = 259.052685388172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.74711 161.74711 -1.4486825 -1.4486825 315.71333 315.71333 2887718.2 2887718.2 61.6978 61.6978 19000 159.89532 159.89532 -1.2921883 -1.2921883 311.82817 311.82817 3398275.4 3398275.4 51.550322 51.550322 Loop time of 8.38742 on 1 procs for 1000 steps with 4000 atoms Performance: 10.301 ns/day, 2.330 hours/ns, 119.226 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4448 | 7.4448 | 7.4448 | 0.0 | 88.76 Neigh | 0.50262 | 0.50262 | 0.50262 | 0.0 | 5.99 Comm | 0.068191 | 0.068191 | 0.068191 | 0.0 | 0.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35608 | 0.35608 | 0.35608 | 0.0 | 4.25 Other | | 0.01569 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115254 ave 115254 max 115254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115254 Ave neighs/atom = 28.8135 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.598532592464, Press = 244.687852581627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 159.89532 159.89532 -1.2921883 -1.2921883 311.82817 311.82817 3398275.4 3398275.4 51.550322 51.550322 20000 162.70759 162.70759 -1.118342 -1.118342 316.93238 316.93238 3995580.7 3995580.7 44.423833 44.423833 Loop time of 7.61297 on 1 procs for 1000 steps with 4000 atoms Performance: 11.349 ns/day, 2.115 hours/ns, 131.355 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7937 | 6.7937 | 6.7937 | 0.0 | 89.24 Neigh | 0.35741 | 0.35741 | 0.35741 | 0.0 | 4.69 Comm | 0.087073 | 0.087073 | 0.087073 | 0.0 | 1.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35928 | 0.35928 | 0.35928 | 0.0 | 4.72 Other | | 0.01544 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98540 ave 98540 max 98540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98540 Ave neighs/atom = 24.635 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.640348816007, Press = 231.65300740568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 162.70759 162.70759 -1.118342 -1.118342 316.93238 316.93238 3995580.7 3995580.7 44.423833 44.423833 21000 163.00231 163.00231 -0.7657527 -0.7657527 316.82042 316.82042 4692927 4692927 37.837587 37.837587 Loop time of 6.0532 on 1 procs for 1000 steps with 4000 atoms Performance: 14.273 ns/day, 1.681 hours/ns, 165.202 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2078 | 5.2078 | 5.2078 | 0.0 | 86.03 Neigh | 0.36332 | 0.36332 | 0.36332 | 0.0 | 6.00 Comm | 0.086225 | 0.086225 | 0.086225 | 0.0 | 1.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33066 | 0.33066 | 0.33066 | 0.0 | 5.46 Other | | 0.06521 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83258 ave 83258 max 83258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83258 Ave neighs/atom = 20.8145 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.656659273188, Press = 219.774972471412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 163.00231 163.00231 -0.7657527 -0.7657527 316.82042 316.82042 4692927 4692927 37.837587 37.837587 22000 159.96105 159.96105 -0.59892968 -0.59892968 310.61416 310.61416 5511803.2 5511803.2 31.71025 31.71025 Loop time of 5.19777 on 1 procs for 1000 steps with 4000 atoms Performance: 16.623 ns/day, 1.444 hours/ns, 192.390 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3881 | 4.3881 | 4.3881 | 0.0 | 84.42 Neigh | 0.3971 | 0.3971 | 0.3971 | 0.0 | 7.64 Comm | 0.05522 | 0.05522 | 0.05522 | 0.0 | 1.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32245 | 0.32245 | 0.32245 | 0.0 | 6.20 Other | | 0.03486 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 17.7545 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.624789569803, Press = 208.939843385866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 159.96105 159.96105 -0.59892968 -0.59892968 310.61416 310.61416 5511803.2 5511803.2 31.71025 31.71025 23000 160.0063 160.0063 -0.76561851 -0.76561851 311.02417 311.02417 6465435.1 6465435.1 26.679602 26.679602 Loop time of 4.69798 on 1 procs for 1000 steps with 4000 atoms Performance: 18.391 ns/day, 1.305 hours/ns, 212.858 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8445 | 3.8445 | 3.8445 | 0.0 | 81.83 Neigh | 0.33998 | 0.33998 | 0.33998 | 0.0 | 7.24 Comm | 0.042951 | 0.042951 | 0.042951 | 0.0 | 0.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43602 | 0.43602 | 0.43602 | 0.0 | 9.28 Other | | 0.03448 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2761 ave 2761 max 2761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60710 ave 60710 max 60710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60710 Ave neighs/atom = 15.1775 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.567128005597, Press = 199.004825373929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 160.0063 160.0063 -0.76561851 -0.76561851 311.02417 311.02417 6465435.1 6465435.1 26.679602 26.679602 24000 160.24739 160.24739 -0.46367847 -0.46367847 310.90647 310.90647 7582814.4 7582814.4 22.955227 22.955227 Loop time of 4.6477 on 1 procs for 1000 steps with 4000 atoms Performance: 18.590 ns/day, 1.291 hours/ns, 215.160 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7714 | 3.7714 | 3.7714 | 0.0 | 81.15 Neigh | 0.34792 | 0.34792 | 0.34792 | 0.0 | 7.49 Comm | 0.04225 | 0.04225 | 0.04225 | 0.0 | 0.91 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43116 | 0.43116 | 0.43116 | 0.0 | 9.28 Other | | 0.05495 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51204 ave 51204 max 51204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51204 Ave neighs/atom = 12.801 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.5159296587, Press = 189.887287767024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 160.24739 160.24739 -0.46367847 -0.46367847 310.90647 310.90647 7582814.4 7582814.4 22.955227 22.955227 25000 160.16056 160.16056 -0.57555972 -0.57555972 310.95492 310.95492 8891372.2 8891372.2 19.356826 19.356826 Loop time of 4.43026 on 1 procs for 1000 steps with 4000 atoms Performance: 19.502 ns/day, 1.231 hours/ns, 225.720 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6456 | 3.6456 | 3.6456 | 0.0 | 82.29 Neigh | 0.29156 | 0.29156 | 0.29156 | 0.0 | 6.58 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43767 | 0.43767 | 0.43767 | 0.0 | 9.88 Other | | 0.03437 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2391 ave 2391 max 2391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43800 ave 43800 max 43800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43800 Ave neighs/atom = 10.95 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.472506875939, Press = 181.495039380085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.21 | 26.21 | 26.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 160.16056 160.16056 -0.57555972 -0.57555972 310.95492 310.95492 8891372.2 8891372.2 19.356826 19.356826 26000 165.72973 165.72973 -0.32944469 -0.32944469 321.25273 321.25273 10420487 10420487 17.151746 17.151746 Loop time of 3.82468 on 1 procs for 1000 steps with 4000 atoms Performance: 22.590 ns/day, 1.062 hours/ns, 261.460 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1033 | 3.1033 | 3.1033 | 0.0 | 81.14 Neigh | 0.32634 | 0.32634 | 0.32634 | 0.0 | 8.53 Comm | 0.057164 | 0.057164 | 0.057164 | 0.0 | 1.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30404 | 0.30404 | 0.30404 | 0.0 | 7.95 Other | | 0.03379 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2288 ave 2288 max 2288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 9.313 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.487888699104, Press = 173.750036751313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 165.72973 165.72973 -0.32944469 -0.32944469 321.25273 321.25273 10420487 10420487 17.151746 17.151746 27000 163.00199 163.00199 -0.38276102 -0.38276102 316.07889 316.07889 12216275 12216275 14.351246 14.351246 Loop time of 3.20984 on 1 procs for 1000 steps with 4000 atoms Performance: 26.917 ns/day, 0.892 hours/ns, 311.542 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4789 | 2.4789 | 2.4789 | 0.0 | 77.23 Neigh | 0.22329 | 0.22329 | 0.22329 | 0.0 | 6.96 Comm | 0.099272 | 0.099272 | 0.099272 | 0.0 | 3.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35463 | 0.35463 | 0.35463 | 0.0 | 11.05 Other | | 0.05373 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31794 ave 31794 max 31794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31794 Ave neighs/atom = 7.9485 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.55600175314, Press = 166.588661216858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 163.00199 163.00199 -0.38276102 -0.38276102 316.07889 316.07889 12216275 12216275 14.351246 14.351246 28000 159.77213 159.77213 -0.30807184 -0.30807184 309.68601 309.68601 14307306 14307306 11.995218 11.995218 Loop time of 2.85097 on 1 procs for 1000 steps with 4000 atoms Performance: 30.305 ns/day, 0.792 hours/ns, 350.757 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2088 | 2.2088 | 2.2088 | 0.0 | 77.48 Neigh | 0.20143 | 0.20143 | 0.20143 | 0.0 | 7.07 Comm | 0.077584 | 0.077584 | 0.077584 | 0.0 | 2.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31018 | 0.31018 | 0.31018 | 0.0 | 10.88 Other | | 0.05293 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1987 ave 1987 max 1987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27056 ave 27056 max 27056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27056 Ave neighs/atom = 6.764 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.567583722892, Press = 159.945412513552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 159.77213 159.77213 -0.30807184 -0.30807184 309.68601 309.68601 14307306 14307306 11.995218 11.995218 29000 161.91551 161.91551 -0.17282326 -0.17282326 313.57087 313.57087 16752755 16752755 10.439927 10.439927 Loop time of 2.7221 on 1 procs for 1000 steps with 4000 atoms Performance: 31.740 ns/day, 0.756 hours/ns, 367.364 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0687 | 2.0687 | 2.0687 | 0.0 | 76.00 Neigh | 0.19708 | 0.19708 | 0.19708 | 0.0 | 7.24 Comm | 0.077388 | 0.077388 | 0.077388 | 0.0 | 2.84 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34546 | 0.34546 | 0.34546 | 0.0 | 12.69 Other | | 0.03344 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1871 ave 1871 max 1871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23362 ave 23362 max 23362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23362 Ave neighs/atom = 5.8405 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.598037866844, Press = 153.774680527806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 161.91551 161.91551 -0.17282326 -0.17282326 313.57087 313.57087 16752755 16752755 10.439927 10.439927 30000 162.7192 162.7192 -0.29593722 -0.29593722 315.36384 315.36384 19605174 19605174 8.8747892 8.8747892 Loop time of 2.73062 on 1 procs for 1000 steps with 4000 atoms Performance: 31.641 ns/day, 0.759 hours/ns, 366.217 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9814 | 1.9814 | 1.9814 | 0.0 | 72.56 Neigh | 0.26457 | 0.26457 | 0.26457 | 0.0 | 9.69 Comm | 0.056901 | 0.056901 | 0.056901 | 0.0 | 2.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39459 | 0.39459 | 0.39459 | 0.0 | 14.45 Other | | 0.0331 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1780 ave 1780 max 1780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19978 ave 19978 max 19978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19978 Ave neighs/atom = 4.9945 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.592094946606, Press = 148.028919747948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 162.7192 162.7192 -0.29593722 -0.29593722 315.36384 315.36384 19605174 19605174 8.8747892 8.8747892 31000 163.23986 163.23986 -0.21401436 -0.21401436 316.2126 316.2126 22943152 22943152 7.6220522 7.6220522 Loop time of 2.5516 on 1 procs for 1000 steps with 4000 atoms Performance: 33.861 ns/day, 0.709 hours/ns, 391.912 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.819 | 1.819 | 1.819 | 0.0 | 71.29 Neigh | 0.17014 | 0.17014 | 0.17014 | 0.0 | 6.67 Comm | 0.015924 | 0.015924 | 0.015924 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4737 | 0.4737 | 0.4737 | 0.0 | 18.56 Other | | 0.07276 | | | 2.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1686 ave 1686 max 1686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17116 ave 17116 max 17116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17116 Ave neighs/atom = 4.279 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.613554324774, Press = 142.670938909552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 163.23986 163.23986 -0.21401436 -0.21401436 316.2126 316.2126 22943152 22943152 7.6220522 7.6220522 32000 160.34152 160.34152 -0.16009863 -0.16009863 310.50127 310.50127 26838391 26838391 6.3963374 6.3963374 Loop time of 2.1241 on 1 procs for 1000 steps with 4000 atoms Performance: 40.676 ns/day, 0.590 hours/ns, 470.787 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 71.22 Neigh | 0.16857 | 0.16857 | 0.16857 | 0.0 | 7.94 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 1.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37425 | 0.37425 | 0.37425 | 0.0 | 17.62 Other | | 0.03274 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1610 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 3.666 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.634816425627, Press = 137.663927241211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 160.34152 160.34152 -0.16009863 -0.16009863 310.50127 310.50127 26838391 26838391 6.3963374 6.3963374 33000 161.9702 161.9702 -0.18692002 -0.18692002 313.70395 313.70395 31390766 31390766 5.5138528 5.5138528 Loop time of 2.24982 on 1 procs for 1000 steps with 4000 atoms Performance: 38.403 ns/day, 0.625 hours/ns, 444.480 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 68.52 Neigh | 0.16529 | 0.16529 | 0.16529 | 0.0 | 7.35 Comm | 0.055263 | 0.055263 | 0.055263 | 0.0 | 2.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45497 | 0.45497 | 0.45497 | 0.0 | 20.22 Other | | 0.03267 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1501 ave 1501 max 1501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12728 ave 12728 max 12728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12728 Ave neighs/atom = 3.182 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.662506251615, Press = 132.977663280853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.37 | 26.37 | 26.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 161.9702 161.9702 -0.18692002 -0.18692002 313.70395 313.70395 31390766 31390766 5.5138528 5.5138528 34000 158.91706 158.91706 -0.11540474 -0.11540474 307.65909 307.65909 36707696 36707696 4.6341719 4.6341719 Loop time of 2.06033 on 1 procs for 1000 steps with 4000 atoms Performance: 41.935 ns/day, 0.572 hours/ns, 485.359 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4657 | 1.4657 | 1.4657 | 0.0 | 71.14 Neigh | 0.1392 | 0.1392 | 0.1392 | 0.0 | 6.76 Comm | 0.053934 | 0.053934 | 0.053934 | 0.0 | 2.62 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3896 | 0.3896 | 0.3896 | 0.0 | 18.91 Other | | 0.01192 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1409 ave 1409 max 1409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10828 ave 10828 max 10828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10828 Ave neighs/atom = 2.707 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.682997722873, Press = 128.583465063731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.39 | 26.39 | 26.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 158.91706 158.91706 -0.11540474 -0.11540474 307.65909 307.65909 36707696 36707696 4.6341719 4.6341719 35000 162.0622 162.0622 -0.088935109 -0.088935109 313.69237 313.69237 42881762 42881762 4.0460043 4.0460043 Loop time of 1.90427 on 1 procs for 1000 steps with 4000 atoms Performance: 45.372 ns/day, 0.529 hours/ns, 525.135 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 64.58 Neigh | 0.16395 | 0.16395 | 0.16395 | 0.0 | 8.61 Comm | 0.094205 | 0.094205 | 0.094205 | 0.0 | 4.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40396 | 0.40396 | 0.40396 | 0.0 | 21.21 Other | | 0.01236 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9154 ave 9154 max 9154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9154 Ave neighs/atom = 2.2885 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.647085982996, Press = 124.456090866824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 162.0622 162.0622 -0.088935109 -0.088935109 313.69237 313.69237 42881762 42881762 4.0460043 4.0460043 36000 162.24612 162.24612 -0.12836356 -0.12836356 314.12445 314.12445 50112798 50112798 3.4627487 3.4627487 Loop time of 2.06915 on 1 procs for 1000 steps with 4000 atoms Performance: 41.756 ns/day, 0.575 hours/ns, 483.290 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3885 | 1.3885 | 1.3885 | 0.0 | 67.10 Neigh | 0.19478 | 0.19478 | 0.19478 | 0.0 | 9.41 Comm | 0.044107 | 0.044107 | 0.044107 | 0.0 | 2.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38957 | 0.38957 | 0.38957 | 0.0 | 18.83 Other | | 0.05218 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1278 ave 1278 max 1278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7752 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7752 Ave neighs/atom = 1.938 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.647358215705, Press = 120.574363760444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.48 | 26.48 | 26.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 162.24612 162.24612 -0.12836356 -0.12836356 314.12445 314.12445 50112798 50112798 3.4627487 3.4627487 37000 163.48706 163.48706 -0.095854284 -0.095854284 316.46224 316.46224 58556227 58556227 2.98493 2.98493 Loop time of 2.00315 on 1 procs for 1000 steps with 4000 atoms Performance: 43.132 ns/day, 0.556 hours/ns, 499.214 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2768 | 1.2768 | 1.2768 | 0.0 | 63.74 Neigh | 0.2132 | 0.2132 | 0.2132 | 0.0 | 10.64 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48712 | 0.48712 | 0.48712 | 0.0 | 24.32 Other | | 0.0124 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1216 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6694 ave 6694 max 6694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6694 Ave neighs/atom = 1.6735 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.667746725396, Press = 116.917864017888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 163.48706 163.48706 -0.095854284 -0.095854284 316.46224 316.46224 58556227 58556227 2.98493 2.98493 38000 164.16762 164.16762 -0.091042836 -0.091042836 317.76952 317.76952 68369151 68369151 2.5675591 2.5675591 Loop time of 1.59911 on 1 procs for 1000 steps with 4000 atoms Performance: 54.030 ns/day, 0.444 hours/ns, 625.349 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99678 | 0.99678 | 0.99678 | 0.0 | 62.33 Neigh | 0.14121 | 0.14121 | 0.14121 | 0.0 | 8.83 Comm | 0.032874 | 0.032874 | 0.032874 | 0.0 | 2.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35589 | 0.35589 | 0.35589 | 0.0 | 22.26 Other | | 0.07232 | | | 4.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1155 ave 1155 max 1155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 1.45 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.643094337667, Press = 113.467909145714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 164.16762 164.16762 -0.091042836 -0.091042836 317.76952 317.76952 68369151 68369151 2.5675591 2.5675591 39000 162.76993 162.76993 -0.060982359 -0.060982359 315.00744 315.00744 79842632 79842632 2.1800625 2.1800625 Loop time of 1.78692 on 1 procs for 1000 steps with 4000 atoms Performance: 48.351 ns/day, 0.496 hours/ns, 559.623 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99952 | 0.99952 | 0.99952 | 0.0 | 55.94 Neigh | 0.19006 | 0.19006 | 0.19006 | 0.0 | 10.64 Comm | 0.032387 | 0.032387 | 0.032387 | 0.0 | 1.81 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.53316 | 0.53316 | 0.53316 | 0.0 | 29.84 Other | | 0.03174 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1090 ave 1090 max 1090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4928 ave 4928 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4928 Ave neighs/atom = 1.232 Neighbor list builds = 43 Dangerous builds = 0 if "${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 79842632.2796689 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:21:00