# 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 ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00047493 secs variable mass_converted equal 20.1797*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 66.578988 66.578988 -105.63002 -105.63002 333.15 333.15 75482.446 75482.446 2436.8505 2436.8505 1000 155.68966 155.68966 -18.513091 -18.513091 337.00703 337.00703 111837.82 111837.82 4877.4739 4877.4739 Loop time of 273.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 75.989 hours/ns, 3.655 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.35 | 266.35 | 266.35 | 0.0 | 97.36 Neigh | 6.339 | 6.339 | 6.339 | 0.0 | 2.32 Comm | 0.30794 | 0.30794 | 0.30794 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44498 | 0.44498 | 0.44498 | 0.0 | 0.16 Other | | 0.1217 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17406 ave 17406 max 17406 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: 3.50243e+06 ave 3.50243e+06 max 3.50243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3502428 Ave neighs/atom = 875.607 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 155.68966 155.68966 -18.513091 -18.513091 337.00703 337.00703 111837.82 111837.82 4877.4739 4877.4739 2000 154.12248 154.12248 -20.996346 -20.996346 338.77925 338.77925 152094.54 152094.54 2401.6094 2401.6094 Loop time of 184.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.374 hours/ns, 5.407 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.08 | 179.08 | 179.08 | 0.0 | 96.83 Neigh | 5.14 | 5.14 | 5.14 | 0.0 | 2.78 Comm | 0.22024 | 0.22024 | 0.22024 | 0.0 | 0.12 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44674 | 0.44674 | 0.44674 | 0.0 | 0.24 Other | | 0.0641 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14851 ave 14851 max 14851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5672e+06 ave 2.5672e+06 max 2.5672e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2567202 Ave neighs/atom = 641.801 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 154.12248 154.12248 -20.996346 -20.996346 338.77925 338.77925 152094.54 152094.54 2401.6094 2401.6094 3000 154.92534 154.92534 -18.139935 -18.139935 334.80651 334.80651 195582.5 195582.5 1533.1597 1533.1597 Loop time of 137.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.094 hours/ns, 7.292 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.17 | 133.17 | 133.17 | 0.0 | 97.11 Neigh | 3.2308 | 3.2308 | 3.2308 | 0.0 | 2.36 Comm | 0.23253 | 0.23253 | 0.23253 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46277 | 0.46277 | 0.46277 | 0.0 | 0.34 Other | | 0.04278 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.01678e+06 ave 2.01678e+06 max 2.01678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016778 Ave neighs/atom = 504.195 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 154.92534 154.92534 -18.139935 -18.139935 334.80651 334.80651 195582.5 195582.5 1533.1597 1533.1597 4000 156.80859 156.80859 -15.183782 -15.183782 332.73091 332.73091 244600.72 244600.72 1078.7708 1078.7708 Loop time of 107.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.960 hours/ns, 9.272 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.12 | 104.12 | 104.12 | 0.0 | 96.54 Neigh | 2.8431 | 2.8431 | 2.8431 | 0.0 | 2.64 Comm | 0.18403 | 0.18403 | 0.18403 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52267 | 0.52267 | 0.52267 | 0.0 | 0.48 Other | | 0.1822 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11795 ave 11795 max 11795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.60589e+06 ave 1.60589e+06 max 1.60589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1605886 Ave neighs/atom = 401.471 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 156.80859 156.80859 -15.183782 -15.183782 332.73091 332.73091 244600.72 244600.72 1078.7708 1078.7708 5000 160.95161 160.95161 -11.824605 -11.824605 334.24731 334.24731 300908.28 300908.28 835.38068 835.38068 Loop time of 85.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.843 hours/ns, 11.650 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.65 | 82.65 | 82.65 | 0.0 | 96.29 Neigh | 2.3758 | 2.3758 | 2.3758 | 0.0 | 2.77 Comm | 0.31144 | 0.31144 | 0.31144 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45577 | 0.45577 | 0.45577 | 0.0 | 0.53 Other | | 0.04145 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10553 ave 10553 max 10553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2974e+06 ave 1.2974e+06 max 1.2974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1297404 Ave neighs/atom = 324.351 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.402001549554, Press = 838.082081611836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 160.95161 160.95161 -11.824605 -11.824605 334.24731 334.24731 300908.28 300908.28 835.38068 835.38068 6000 162.84962 162.84962 -9.9181626 -9.9181626 334.23099 334.23099 366467.62 366467.62 642.13656 642.13656 Loop time of 70.3829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.551 hours/ns, 14.208 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.434 | 67.434 | 67.434 | 0.0 | 95.81 Neigh | 2.128 | 2.128 | 2.128 | 0.0 | 3.02 Comm | 0.20831 | 0.20831 | 0.20831 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51184 | 0.51184 | 0.51184 | 0.0 | 0.73 Other | | 0.1008 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9589 ave 9589 max 9589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06361e+06 ave 1.06361e+06 max 1.06361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1063610 Ave neighs/atom = 265.902 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.396846675108, Press = 733.588161561179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 162.84962 162.84962 -9.9181626 -9.9181626 334.23099 334.23099 366467.62 366467.62 642.13656 642.13656 7000 162.88457 162.88457 -8.1479799 -8.1479799 330.87407 330.87407 442824.95 442824.95 509.80909 509.80909 Loop time of 58.5219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.256 hours/ns, 17.088 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.341 | 56.341 | 56.341 | 0.0 | 96.27 Neigh | 1.6045 | 1.6045 | 1.6045 | 0.0 | 2.74 Comm | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34341 | 0.34341 | 0.34341 | 0.0 | 0.59 Other | | 0.08015 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8918 ave 8918 max 8918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 880756 ave 880756 max 880756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 880756 Ave neighs/atom = 220.189 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.189808863839, Press = 652.297270166785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 162.88457 162.88457 -8.1479799 -8.1479799 330.87407 330.87407 442824.95 442824.95 509.80909 509.80909 8000 165.72996 165.72996 -7.569735 -7.569735 335.26 335.26 532791.14 532791.14 400.94499 400.94499 Loop time of 49.7773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.827 hours/ns, 20.089 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.62 | 47.62 | 47.62 | 0.0 | 95.67 Neigh | 1.5414 | 1.5414 | 1.5414 | 0.0 | 3.10 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44705 | 0.44705 | 0.44705 | 0.0 | 0.90 Other | | 0.04056 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737616 ave 737616 max 737616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737616 Ave neighs/atom = 184.404 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.047264799765, Press = 588.142655048754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 165.72996 165.72996 -7.569735 -7.569735 335.26 335.26 532791.14 532791.14 400.94499 400.94499 9000 166.45435 166.45435 -5.5784035 -5.5784035 332.80902 332.80902 638562.82 638562.82 333.35486 333.35486 Loop time of 40.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.278 hours/ns, 24.630 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.734 | 38.734 | 38.734 | 0.0 | 95.40 Neigh | 1.1794 | 1.1794 | 1.1794 | 0.0 | 2.90 Comm | 0.13544 | 0.13544 | 0.13544 | 0.0 | 0.33 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.4922 | 0.4922 | 0.4922 | 0.0 | 1.21 Other | | 0.0593 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7474 ave 7474 max 7474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615846 ave 615846 max 615846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615846 Ave neighs/atom = 153.962 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.149228026394, Press = 534.295253490058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 166.45435 166.45435 -5.5784035 -5.5784035 332.80902 332.80902 638562.82 638562.82 333.35486 333.35486 10000 167.38036 167.38036 -4.848686 -4.848686 333.18876 333.18876 761287.02 761287.02 267.80933 267.80933 Loop time of 34.1793 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.494 hours/ns, 29.257 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.453 | 32.453 | 32.453 | 0.0 | 94.95 Neigh | 1.1013 | 1.1013 | 1.1013 | 0.0 | 3.22 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40526 | 0.40526 | 0.40526 | 0.0 | 1.19 Other | | 0.059 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6936 ave 6936 max 6936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512884 ave 512884 max 512884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512884 Ave neighs/atom = 128.221 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.072512205025, Press = 487.356295660725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 167.38036 167.38036 -4.848686 -4.848686 333.18876 333.18876 761287.02 761287.02 267.80933 267.80933 11000 168.28632 168.28632 -4.5317074 -4.5317074 334.32819 334.32819 905515.8 905515.8 221.63927 221.63927 Loop time of 29.3532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.943 ns/day, 8.154 hours/ns, 34.068 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.911 | 27.911 | 27.911 | 0.0 | 95.09 Neigh | 0.8745 | 0.8745 | 0.8745 | 0.0 | 2.98 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3818 | 0.3818 | 0.3818 | 0.0 | 1.30 Other | | 0.05868 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6420 ave 6420 max 6420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433322 ave 433322 max 433322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433322 Ave neighs/atom = 108.331 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.016281971274, Press = 447.339219266905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 168.28632 168.28632 -4.5317074 -4.5317074 334.32819 334.32819 905515.8 905515.8 221.63927 221.63927 12000 169.21091 169.21091 -3.3320293 -3.3320293 333.79601 333.79601 1075304.3 1075304.3 187.0701 187.0701 Loop time of 24.8012 on 1 procs for 1000 steps with 4000 atoms Performance: 3.484 ns/day, 6.889 hours/ns, 40.321 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.319 | 23.319 | 23.319 | 0.0 | 94.02 Neigh | 0.85879 | 0.85879 | 0.85879 | 0.0 | 3.46 Comm | 0.10384 | 0.10384 | 0.10384 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46153 | 0.46153 | 0.46153 | 0.0 | 1.86 Other | | 0.05806 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944 ave 5944 max 5944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364110 ave 364110 max 364110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364110 Ave neighs/atom = 91.0275 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.069717377408, Press = 412.896609724613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 169.21091 169.21091 -3.3320293 -3.3320293 333.79601 333.79601 1075304.3 1075304.3 187.0701 187.0701 13000 171.24731 171.24731 -3.1126738 -3.1126738 337.3112 337.3112 1273448.6 1273448.6 154.84327 154.84327 Loop time of 21.0808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.099 ns/day, 5.856 hours/ns, 47.437 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.829 | 19.829 | 19.829 | 0.0 | 94.06 Neigh | 0.7322 | 0.7322 | 0.7322 | 0.0 | 3.47 Comm | 0.061935 | 0.061935 | 0.061935 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40037 | 0.40037 | 0.40037 | 0.0 | 1.90 Other | | 0.05762 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5479 ave 5479 max 5479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306994 ave 306994 max 306994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306994 Ave neighs/atom = 76.7485 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.038658752075, Press = 382.580681308051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 171.24731 171.24731 -3.1126738 -3.1126738 337.3112 337.3112 1273448.6 1273448.6 154.84327 154.84327 14000 166.23154 166.23154 -2.5021017 -2.5021017 326.42667 326.42667 1506005 1506005 126.48682 126.48682 Loop time of 18.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.319 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.777 | 16.777 | 16.777 | 0.0 | 92.81 Neigh | 0.74487 | 0.74487 | 0.74487 | 0.0 | 4.12 Comm | 0.098503 | 0.098503 | 0.098503 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43943 | 0.43943 | 0.43943 | 0.0 | 2.43 Other | | 0.01749 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5083 ave 5083 max 5083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258726 ave 258726 max 258726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258726 Ave neighs/atom = 64.6815 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.948148226422, Press = 355.953257611705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 166.23154 166.23154 -2.5021017 -2.5021017 326.42667 326.42667 1506005 1506005 126.48682 126.48682 15000 170.98751 170.98751 -2.1926082 -2.1926082 335.02868 335.02868 1779612.4 1779612.4 108.68478 108.68478 Loop time of 15.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 5.511 ns/day, 4.355 hours/ns, 63.782 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.488 | 14.488 | 14.488 | 0.0 | 92.41 Neigh | 0.616 | 0.616 | 0.616 | 0.0 | 3.93 Comm | 0.055936 | 0.055936 | 0.055936 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50129 | 0.50129 | 0.50129 | 0.0 | 3.20 Other | | 0.01725 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220198 ave 220198 max 220198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220198 Ave neighs/atom = 55.0495 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.064501944205, Press = 332.409582375823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 170.98751 170.98751 -2.1926082 -2.1926082 335.02868 335.02868 1779612.4 1779612.4 108.68478 108.68478 16000 171.96868 171.96868 -1.8118498 -1.8118498 336.19022 336.19022 2100010.3 2100010.3 92.071538 92.071538 Loop time of 12.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 7.053 ns/day, 3.403 hours/ns, 81.630 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.012 | 11.012 | 11.012 | 0.0 | 89.89 Neigh | 0.52914 | 0.52914 | 0.52914 | 0.0 | 4.32 Comm | 0.073635 | 0.073635 | 0.073635 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.61904 | 0.61904 | 0.61904 | 0.0 | 5.05 Other | | 0.01688 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185922 ave 185922 max 185922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185922 Ave neighs/atom = 46.4805 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.171513420821, Press = 311.394641747407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 171.96868 171.96868 -1.8118498 -1.8118498 336.19022 336.19022 2100010.3 2100010.3 92.071538 92.071538 17000 164.72708 164.72708 -1.7544 -1.7544 322.06972 322.06972 2474623.4 2474623.4 73.137489 73.137489 Loop time of 10.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 7.992 ns/day, 3.003 hours/ns, 92.505 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7344 | 9.7344 | 9.7344 | 0.0 | 90.05 Neigh | 0.46955 | 0.46955 | 0.46955 | 0.0 | 4.34 Comm | 0.13162 | 0.13162 | 0.13162 | 0.0 | 1.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45813 | 0.45813 | 0.45813 | 0.0 | 4.24 Other | | 0.01651 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156998 ave 156998 max 156998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156998 Ave neighs/atom = 39.2495 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.081560185294, Press = 292.533795890044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 164.72708 164.72708 -1.7544 -1.7544 322.06972 322.06972 2474623.4 2474623.4 73.137489 73.137489 18000 169.0136 169.0136 -1.3766431 -1.3766431 329.63149 329.63149 2911630.2 2911630.2 63.94054 63.94054 Loop time of 9.16696 on 1 procs for 1000 steps with 4000 atoms Performance: 9.425 ns/day, 2.546 hours/ns, 109.087 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1018 | 8.1018 | 8.1018 | 0.0 | 88.38 Neigh | 0.51814 | 0.51814 | 0.51814 | 0.0 | 5.65 Comm | 0.069982 | 0.069982 | 0.069982 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40066 | 0.40066 | 0.40066 | 0.0 | 4.37 Other | | 0.07634 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133458 ave 133458 max 133458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133458 Ave neighs/atom = 33.3645 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.957228913308, Press = 275.549031935788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 169.0136 169.0136 -1.3766431 -1.3766431 329.63149 329.63149 2911630.2 2911630.2 63.94054 63.94054 19000 170.58478 170.58478 -1.1057347 -1.1057347 332.14694 332.14694 3425993.9 3425993.9 54.824684 54.824684 Loop time of 8.00871 on 1 procs for 1000 steps with 4000 atoms Performance: 10.788 ns/day, 2.225 hours/ns, 124.864 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0077 | 7.0077 | 7.0077 | 0.0 | 87.50 Neigh | 0.4082 | 0.4082 | 0.4082 | 0.0 | 5.10 Comm | 0.048159 | 0.048159 | 0.048159 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.50881 | 0.50881 | 0.50881 | 0.0 | 6.35 Other | | 0.03583 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3539 ave 3539 max 3539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113498 ave 113498 max 113498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113498 Ave neighs/atom = 28.3745 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.911672916314, Press = 260.239658953617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 170.58478 170.58478 -1.1057347 -1.1057347 332.14694 332.14694 3425993.9 3425993.9 54.824684 54.824684 20000 171.43092 171.43092 -0.95676685 -0.95676685 333.49567 333.49567 4027384.6 4027384.6 46.659348 46.659348 Loop time of 7.63869 on 1 procs for 1000 steps with 4000 atoms Performance: 11.311 ns/day, 2.122 hours/ns, 130.912 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.611 | 6.611 | 6.611 | 0.0 | 86.55 Neigh | 0.43006 | 0.43006 | 0.43006 | 0.0 | 5.63 Comm | 0.066105 | 0.066105 | 0.066105 | 0.0 | 0.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49598 | 0.49598 | 0.49598 | 0.0 | 6.49 Other | | 0.03555 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96424 ave 96424 max 96424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96424 Ave neighs/atom = 24.106 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.895391093365, Press = 246.343345616937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 171.43092 171.43092 -0.95676685 -0.95676685 333.49567 333.49567 4027384.6 4027384.6 46.659348 46.659348 21000 172.00018 172.00018 -0.68171156 -0.68171156 334.06482 334.06482 4733485 4733485 39.932042 39.932042 Loop time of 6.56793 on 1 procs for 1000 steps with 4000 atoms Performance: 13.155 ns/day, 1.824 hours/ns, 152.255 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5487 | 5.5487 | 5.5487 | 0.0 | 84.48 Neigh | 0.50315 | 0.50315 | 0.50315 | 0.0 | 7.66 Comm | 0.10509 | 0.10509 | 0.10509 | 0.0 | 1.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37591 | 0.37591 | 0.37591 | 0.0 | 5.72 Other | | 0.03508 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82120 ave 82120 max 82120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82120 Ave neighs/atom = 20.53 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.911931646749, Press = 233.711562035433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 172.00018 172.00018 -0.68171156 -0.68171156 334.06482 334.06482 4733485 4733485 39.932042 39.932042 22000 173.73164 173.73164 -0.7210416 -0.7210416 337.49054 337.49054 5558747 5558747 33.87865 33.87865 Loop time of 5.90491 on 1 procs for 1000 steps with 4000 atoms Performance: 14.632 ns/day, 1.640 hours/ns, 169.351 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.027 | 5.027 | 5.027 | 0.0 | 85.13 Neigh | 0.41287 | 0.41287 | 0.41287 | 0.0 | 6.99 Comm | 0.063744 | 0.063744 | 0.063744 | 0.0 | 1.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.36632 | 0.36632 | 0.36632 | 0.0 | 6.20 Other | | 0.03489 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2840 ave 2840 max 2840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69836 ave 69836 max 69836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69836 Ave neighs/atom = 17.459 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.928409247814, Press = 222.170986514104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 173.73164 173.73164 -0.7210416 -0.7210416 337.49054 337.49054 5558747 5558747 33.87865 33.87865 23000 167.48168 167.48168 -0.64458341 -0.64458341 325.25166 325.25166 6524086.6 6524086.6 27.725381 27.725381 Loop time of 5.20026 on 1 procs for 1000 steps with 4000 atoms Performance: 16.615 ns/day, 1.445 hours/ns, 192.298 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1803 | 4.1803 | 4.1803 | 0.0 | 80.39 Neigh | 0.36611 | 0.36611 | 0.36611 | 0.0 | 7.04 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5165 | 0.5165 | 0.5165 | 0.0 | 9.93 Other | | 0.115 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 14.9025 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.909196008462, Press = 211.60280328845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 167.48168 167.48168 -0.64458341 -0.64458341 325.25166 325.25166 6524086.6 6524086.6 27.725381 27.725381 24000 171.90809 171.90809 -0.46550659 -0.46550659 333.46841 333.46841 7646169.9 7646169.9 24.299986 24.299986 Loop time of 4.57093 on 1 procs for 1000 steps with 4000 atoms Performance: 18.902 ns/day, 1.270 hours/ns, 218.774 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7774 | 3.7774 | 3.7774 | 0.0 | 82.64 Neigh | 0.33754 | 0.33754 | 0.33754 | 0.0 | 7.38 Comm | 0.042066 | 0.042066 | 0.042066 | 0.0 | 0.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39897 | 0.39897 | 0.39897 | 0.0 | 8.73 Other | | 0.01496 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50388 ave 50388 max 50388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50388 Ave neighs/atom = 12.597 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.804115319663, Press = 201.891655903393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 171.90809 171.90809 -0.46550659 -0.46550659 333.46841 333.46841 7646169.9 7646169.9 24.299986 24.299986 25000 172.44958 172.44958 -0.43409238 -0.43409238 334.4552 334.4552 8965489.2 8965489.2 20.825315 20.825315 Loop time of 4.264 on 1 procs for 1000 steps with 4000 atoms Performance: 20.263 ns/day, 1.184 hours/ns, 234.521 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4639 | 3.4639 | 3.4639 | 0.0 | 81.24 Neigh | 0.35165 | 0.35165 | 0.35165 | 0.0 | 8.25 Comm | 0.08057 | 0.08057 | 0.08057 | 0.0 | 1.89 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33375 | 0.33375 | 0.33375 | 0.0 | 7.83 Other | | 0.03412 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2374 ave 2374 max 2374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 10.7975 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.78025312036, Press = 192.961196488804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.21 | 26.21 | 26.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 172.44958 172.44958 -0.43409238 -0.43409238 334.4552 334.4552 8965489.2 8965489.2 20.825315 20.825315 26000 172.31436 172.31436 -0.4557174 -0.4557174 334.23542 334.23542 10507980 10507980 17.618862 17.618862 Loop time of 3.63875 on 1 procs for 1000 steps with 4000 atoms Performance: 23.744 ns/day, 1.011 hours/ns, 274.820 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8118 | 2.8118 | 2.8118 | 0.0 | 77.27 Neigh | 0.3167 | 0.3167 | 0.3167 | 0.0 | 8.70 Comm | 0.059438 | 0.059438 | 0.059438 | 0.0 | 1.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39687 | 0.39687 | 0.39687 | 0.0 | 10.91 Other | | 0.05395 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36736 ave 36736 max 36736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36736 Ave neighs/atom = 9.184 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.783994639567, Press = 184.720125213192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 172.31436 172.31436 -0.4557174 -0.4557174 334.23542 334.23542 10507980 10507980 17.618862 17.618862 27000 174.78068 174.78068 -0.35494508 -0.35494508 338.81174 338.81174 12311926 12311926 15.245481 15.245481 Loop time of 3.33982 on 1 procs for 1000 steps with 4000 atoms Performance: 25.870 ns/day, 0.928 hours/ns, 299.418 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5144 | 2.5144 | 2.5144 | 0.0 | 75.29 Neigh | 0.22859 | 0.22859 | 0.22859 | 0.0 | 6.84 Comm | 0.08851 | 0.08851 | 0.08851 | 0.0 | 2.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.45461 | 0.45461 | 0.45461 | 0.0 | 13.61 Other | | 0.05367 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2090 ave 2090 max 2090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31358 ave 31358 max 31358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31358 Ave neighs/atom = 7.8395 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.828254730183, Press = 177.098419314685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 174.78068 174.78068 -0.35494508 -0.35494508 338.81174 338.81174 12311926 12311926 15.245481 15.245481 28000 169.81948 169.81948 -0.22379768 -0.22379768 328.96024 328.96024 14419042 14419042 12.700228 12.700228 Loop time of 3.39703 on 1 procs for 1000 steps with 4000 atoms Performance: 25.434 ns/day, 0.944 hours/ns, 294.375 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7051 | 2.7051 | 2.7051 | 0.0 | 79.63 Neigh | 0.32348 | 0.32348 | 0.32348 | 0.0 | 9.52 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27627 | 0.27627 | 0.27627 | 0.0 | 8.13 Other | | 0.07401 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1971 ave 1971 max 1971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26966 ave 26966 max 26966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26966 Ave neighs/atom = 6.7415 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810142676392, Press = 170.031679281264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.25 | 26.25 | 26.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 169.81948 169.81948 -0.22379768 -0.22379768 328.96024 328.96024 14419042 14419042 12.700228 12.700228 29000 170.15742 170.15742 -0.12676492 -0.12676492 329.42631 329.42631 16875002 16875002 10.854567 10.854567 Loop time of 2.88714 on 1 procs for 1000 steps with 4000 atoms Performance: 29.926 ns/day, 0.802 hours/ns, 346.364 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1912 | 2.1912 | 2.1912 | 0.0 | 75.89 Neigh | 0.15778 | 0.15778 | 0.15778 | 0.0 | 5.47 Comm | 0.056839 | 0.056839 | 0.056839 | 0.0 | 1.97 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44794 | 0.44794 | 0.44794 | 0.0 | 15.51 Other | | 0.0334 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1850 ave 1850 max 1850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 5.816 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775827928543, Press = 163.466166868866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 170.15742 170.15742 -0.12676492 -0.12676492 329.42631 329.42631 16875002 16875002 10.854567 10.854567 30000 168.66955 168.66955 -0.19603443 -0.19603443 326.68192 326.68192 19754785 19754785 9.17842 9.17842 Loop time of 2.41871 on 1 procs for 1000 steps with 4000 atoms Performance: 35.722 ns/day, 0.672 hours/ns, 413.444 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7407 | 1.7407 | 1.7407 | 0.0 | 71.97 Neigh | 0.14496 | 0.14496 | 0.14496 | 0.0 | 5.99 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 0.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46328 | 0.46328 | 0.46328 | 0.0 | 19.15 Other | | 0.05329 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1757 ave 1757 max 1757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19872 ave 19872 max 19872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19872 Ave neighs/atom = 4.968 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.808361517852, Press = 157.35701784627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.29 | 26.29 | 26.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 168.66955 168.66955 -0.19603443 -0.19603443 326.68192 326.68192 19754785 19754785 9.17842 9.17842 31000 172.0531 172.0531 -0.13227254 -0.13227254 333.10428 333.10428 23107892 23107892 7.9754873 7.9754873 Loop time of 2.42436 on 1 procs for 1000 steps with 4000 atoms Performance: 35.638 ns/day, 0.673 hours/ns, 412.480 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.77 | 1.77 | 1.77 | 0.0 | 73.01 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 4.55 Comm | 0.085906 | 0.085906 | 0.085906 | 0.0 | 3.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44546 | 0.44546 | 0.44546 | 0.0 | 18.37 Other | | 0.01282 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17006 ave 17006 max 17006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17006 Ave neighs/atom = 4.2515 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798769373835, Press = 151.658433443705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 172.0531 172.0531 -0.13227254 -0.13227254 333.10428 333.10428 23107892 23107892 7.9754873 7.9754873 32000 172.10071 172.10071 -0.10908308 -0.10908308 333.15153 333.15153 27030431 27030431 6.8260585 6.8260585 Loop time of 2.1953 on 1 procs for 1000 steps with 4000 atoms Performance: 39.357 ns/day, 0.610 hours/ns, 455.519 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5828 | 1.5828 | 1.5828 | 0.0 | 72.10 Neigh | 0.17901 | 0.17901 | 0.17901 | 0.0 | 8.15 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 0.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38474 | 0.38474 | 0.38474 | 0.0 | 17.53 Other | | 0.03304 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1578 ave 1578 max 1578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 3.62 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.818879536765, Press = 146.33451864356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.10071 172.10071 -0.10908308 -0.10908308 333.15153 333.15153 27030431 27030431 6.8260585 6.8260585 33000 175.86404 175.86404 -0.16382426 -0.16382426 340.53784 340.53784 31627630 31627630 5.9470963 5.9470963 Loop time of 2.07052 on 1 procs for 1000 steps with 4000 atoms Performance: 41.729 ns/day, 0.575 hours/ns, 482.971 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3128 | 1.3128 | 1.3128 | 0.0 | 63.40 Neigh | 0.13777 | 0.13777 | 0.13777 | 0.0 | 6.65 Comm | 0.060838 | 0.060838 | 0.060838 | 0.0 | 2.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52669 | 0.52669 | 0.52669 | 0.0 | 25.44 Other | | 0.0324 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1496 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12168 ave 12168 max 12168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12168 Ave neighs/atom = 3.042 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.903698138189, Press = 141.352695488525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.37 | 26.37 | 26.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 175.86404 175.86404 -0.16382426 -0.16382426 340.53784 340.53784 31627630 31627630 5.9470963 5.9470963 34000 171.78349 171.78349 -0.10884153 -0.10884153 332.53738 332.53738 36981388 36981388 4.9754112 4.9754112 Loop time of 1.87119 on 1 procs for 1000 steps with 4000 atoms Performance: 46.174 ns/day, 0.520 hours/ns, 534.420 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 72.75 Neigh | 0.085228 | 0.085228 | 0.085228 | 0.0 | 4.55 Comm | 0.034649 | 0.034649 | 0.034649 | 0.0 | 1.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35349 | 0.35349 | 0.35349 | 0.0 | 18.89 Other | | 0.03644 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10682 ave 10682 max 10682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10682 Ave neighs/atom = 2.6705 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.920105868567, Press = 136.680513026562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.42 | 26.42 | 26.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 171.78349 171.78349 -0.10884153 -0.10884153 332.53738 332.53738 36981388 36981388 4.9754112 4.9754112 35000 172.36004 172.36004 -0.075390986 -0.075390986 333.58804 333.58804 43204141 43204141 4.2678129 4.2678129 Loop time of 1.769 on 1 procs for 1000 steps with 4000 atoms Performance: 48.841 ns/day, 0.491 hours/ns, 565.291 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 67.09 Neigh | 0.14461 | 0.14461 | 0.14461 | 0.0 | 8.17 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 2.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38193 | 0.38193 | 0.38193 | 0.0 | 21.59 Other | | 0.01172 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8976 ave 8976 max 8976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8976 Ave neighs/atom = 2.244 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.876576978448, Press = 132.292259853024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.36004 172.36004 -0.075390986 -0.075390986 333.58804 333.58804 43204141 43204141 4.2678129 4.2678129 36000 172.58445 172.58445 -0.080541341 -0.080541341 334.03213 334.03213 50475715 50475715 3.6579952 3.6579952 Loop time of 1.96925 on 1 procs for 1000 steps with 4000 atoms Performance: 43.875 ns/day, 0.547 hours/ns, 507.809 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 62.05 Neigh | 0.21224 | 0.21224 | 0.21224 | 0.0 | 10.78 Comm | 0.074326 | 0.074326 | 0.074326 | 0.0 | 3.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42826 | 0.42826 | 0.42826 | 0.0 | 21.75 Other | | 0.03248 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7704 ave 7704 max 7704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7704 Ave neighs/atom = 1.926 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85758533529, Press = 128.165069955541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.51 | 26.51 | 26.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.58445 172.58445 -0.080541341 -0.080541341 334.03213 334.03213 50475715 50475715 3.6579952 3.6579952 37000 173.15266 173.15266 0.082204699 0.082204699 334.81653 334.81653 58962614 58962614 3.1587139 3.1587139 Loop time of 1.59558 on 1 procs for 1000 steps with 4000 atoms Performance: 54.150 ns/day, 0.443 hours/ns, 626.731 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 68.72 Neigh | 0.099864 | 0.099864 | 0.099864 | 0.0 | 6.26 Comm | 0.033575 | 0.033575 | 0.033575 | 0.0 | 2.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33326 | 0.33326 | 0.33326 | 0.0 | 20.89 Other | | 0.03239 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6628 ave 6628 max 6628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6628 Ave neighs/atom = 1.657 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.854547976063, Press = 124.277462174687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 173.15266 173.15266 0.082204699 0.082204699 334.81653 334.81653 58962614 58962614 3.1587139 3.1587139 38000 174.82181 174.82181 -0.0012519813 -0.0012519813 338.20706 338.20706 68860755 68860755 2.7199292 2.7199292 Loop time of 1.52555 on 1 procs for 1000 steps with 4000 atoms Performance: 56.635 ns/day, 0.424 hours/ns, 655.500 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84594 | 0.84594 | 0.84594 | 0.0 | 55.45 Neigh | 0.18142 | 0.18142 | 0.18142 | 0.0 | 11.89 Comm | 0.053404 | 0.053404 | 0.053404 | 0.0 | 3.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41285 | 0.41285 | 0.41285 | 0.0 | 27.06 Other | | 0.03191 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1138 ave 1138 max 1138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5652 Ave neighs/atom = 1.413 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848667556045, Press = 120.610081408156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 174.82181 174.82181 -0.0012519813 -0.0012519813 338.20706 338.20706 68860755 68860755 2.7199292 2.7199292 39000 170.23396 170.23396 0.042242792 0.042242792 329.24742 329.24742 80418618 80418618 2.2701902 2.2701902 Loop time of 1.54996 on 1 procs for 1000 steps with 4000 atoms Performance: 55.743 ns/day, 0.431 hours/ns, 645.179 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96511 | 0.96511 | 0.96511 | 0.0 | 62.27 Neigh | 0.20387 | 0.20387 | 0.20387 | 0.0 | 13.15 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 0.82 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35619 | 0.35619 | 0.35619 | 0.0 | 22.98 Other | | 0.012 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1075 ave 1075 max 1075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4666 Ave neighs/atom = 1.1665 Neighbor list builds = 44 Dangerous builds = 0 if "${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 80418617.7994146 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:21:02