# 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 ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000464916 secs variable mass_converted equal 20.1797*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 35.564309 35.564309 -105.63002 -105.63002 273.15 273.15 75482.446 75482.446 1997.9759 1997.9759 1000 114.83152 114.83152 -27.362916 -27.362916 275.08478 275.08478 111505.68 111505.68 3955.5369 3955.5369 Loop time of 269.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.920 hours/ns, 3.708 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.16 | 263.16 | 263.16 | 0.0 | 97.57 Neigh | 5.7049 | 5.7049 | 5.7049 | 0.0 | 2.12 Comm | 0.32773 | 0.32773 | 0.32773 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.44809 | 0.44809 | 0.44809 | 0.0 | 0.17 Other | | 0.06624 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17470 ave 17470 max 17470 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: 3.53622e+06 ave 3.53622e+06 max 3.53622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3536224 Ave neighs/atom = 884.056 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 114.83152 114.83152 -27.362916 -27.362916 275.08478 275.08478 111505.68 111505.68 3955.5369 3955.5369 2000 117.72832 117.72832 -23.770912 -23.770912 273.73986 273.73986 151666.79 151666.79 2047.5042 2047.5042 Loop time of 184.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.233 hours/ns, 5.422 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.27 | 179.27 | 179.27 | 0.0 | 97.20 Neigh | 4.459 | 4.459 | 4.459 | 0.0 | 2.42 Comm | 0.18435 | 0.18435 | 0.18435 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41866 | 0.41866 | 0.41866 | 0.0 | 0.23 Other | | 0.1043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14956 ave 14956 max 14956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.58281e+06 ave 2.58281e+06 max 2.58281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2582812 Ave neighs/atom = 645.703 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 117.72832 117.72832 -23.770912 -23.770912 273.73986 273.73986 151666.79 151666.79 2047.5042 2047.5042 3000 121.15836 121.15836 -20.520166 -20.520166 274.08672 274.08672 194426.48 194426.48 1284.8958 1284.8958 Loop time of 137.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.234 hours/ns, 7.265 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.7 | 133.7 | 133.7 | 0.0 | 97.14 Neigh | 3.1316 | 3.1316 | 3.1316 | 0.0 | 2.28 Comm | 0.27228 | 0.27228 | 0.27228 | 0.0 | 0.20 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.48023 | 0.48023 | 0.48023 | 0.0 | 0.35 Other | | 0.05405 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13252 ave 13252 max 13252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.029e+06 ave 2.029e+06 max 2.029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2029000 Ave neighs/atom = 507.25 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 121.15836 121.15836 -20.520166 -20.520166 274.08672 274.08672 194426.48 194426.48 1284.8958 1284.8958 4000 124.22265 124.22265 -17.395834 -17.395834 273.97056 273.97056 242269.16 242269.16 891.93782 891.93782 Loop time of 109.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.434 hours/ns, 9.127 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.88 | 105.88 | 105.88 | 0.0 | 96.64 Neigh | 2.7662 | 2.7662 | 2.7662 | 0.0 | 2.52 Comm | 0.28209 | 0.28209 | 0.28209 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58697 | 0.58697 | 0.58697 | 0.0 | 0.54 Other | | 0.04197 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11954 ave 11954 max 11954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.62216e+06 ave 1.62216e+06 max 1.62216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1622164 Ave neighs/atom = 405.541 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 124.22265 124.22265 -17.395834 -17.395834 273.97056 273.97056 242269.16 242269.16 891.93782 891.93782 5000 126.61876 126.61876 -13.897559 -13.897559 271.83835 271.83835 297953.26 297953.26 675.93643 675.93643 Loop time of 88.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.632 hours/ns, 11.277 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.804 | 85.804 | 85.804 | 0.0 | 96.76 Neigh | 2.1746 | 2.1746 | 2.1746 | 0.0 | 2.45 Comm | 0.17576 | 0.17576 | 0.17576 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47761 | 0.47761 | 0.47761 | 0.0 | 0.54 Other | | 0.04139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10771 ave 10771 max 10771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.31529e+06 ave 1.31529e+06 max 1.31529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1315292 Ave neighs/atom = 328.823 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.307167464223, Press = 681.174787161558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 126.61876 126.61876 -13.897559 -13.897559 271.83835 271.83835 297953.26 297953.26 675.93643 675.93643 6000 130.86649 130.86649 -12.196494 -12.196494 276.76504 276.76504 362663.71 362663.71 515.04693 515.04693 Loop time of 70.7329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.648 hours/ns, 14.138 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.212 | 68.212 | 68.212 | 0.0 | 96.44 Neigh | 1.836 | 1.836 | 1.836 | 0.0 | 2.60 Comm | 0.17892 | 0.17892 | 0.17892 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46531 | 0.46531 | 0.46531 | 0.0 | 0.66 Other | | 0.04087 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9699 ave 9699 max 9699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07811e+06 ave 1.07811e+06 max 1.07811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1078110 Ave neighs/atom = 269.527 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132953973819, Press = 602.295324476249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 130.86649 130.86649 -12.196494 -12.196494 276.76504 276.76504 362663.71 362663.71 515.04693 515.04693 7000 131.55311 131.55311 -10.234139 -10.234139 274.29705 274.29705 437820.82 437820.82 406.7783 406.7783 Loop time of 61.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.066 hours/ns, 16.277 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.272 | 59.272 | 59.272 | 0.0 | 96.48 Neigh | 1.4398 | 1.4398 | 1.4398 | 0.0 | 2.34 Comm | 0.18325 | 0.18325 | 0.18325 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42186 | 0.42186 | 0.42186 | 0.0 | 0.69 Other | | 0.1206 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8829 ave 8829 max 8829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897524 ave 897524 max 897524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897524 Ave neighs/atom = 224.381 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.133591510786, Press = 535.213288298333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 131.55311 131.55311 -10.234139 -10.234139 274.29705 274.29705 437820.82 437820.82 406.7783 406.7783 8000 133.26536 133.26536 -8.0303048 -8.0303048 273.34605 273.34605 526290.21 526290.21 333.31165 333.31165 Loop time of 48.4024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.445 hours/ns, 20.660 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.53 | 46.53 | 46.53 | 0.0 | 96.13 Neigh | 1.266 | 1.266 | 1.266 | 0.0 | 2.62 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38829 | 0.38829 | 0.38829 | 0.0 | 0.80 Other | | 0.03959 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 743990 ave 743990 max 743990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743990 Ave neighs/atom = 185.998 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132741826088, Press = 482.459767080405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 133.26536 133.26536 -8.0303048 -8.0303048 273.34605 273.34605 526290.21 526290.21 333.31165 333.31165 9000 133.20677 133.20677 -6.9799594 -6.9799594 271.20073 271.20073 629247.27 629247.27 267.59904 267.59904 Loop time of 40.378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.140 ns/day, 11.216 hours/ns, 24.766 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.565 | 38.565 | 38.565 | 0.0 | 95.51 Neigh | 1.1403 | 1.1403 | 1.1403 | 0.0 | 2.82 Comm | 0.14448 | 0.14448 | 0.14448 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50923 | 0.50923 | 0.50923 | 0.0 | 1.26 Other | | 0.01918 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7606 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620392 ave 620392 max 620392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620392 Ave neighs/atom = 155.098 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.137926377427, Press = 437.395143781572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 133.20677 133.20677 -6.9799594 -6.9799594 271.20073 271.20073 629247.27 629247.27 267.59904 267.59904 10000 134.22632 134.22632 -5.8194907 -5.8194907 270.92812 270.92812 750137.56 750137.56 219.76943 219.76943 Loop time of 34.6166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.616 hours/ns, 28.888 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.923 | 32.923 | 32.923 | 0.0 | 95.11 Neigh | 1.0596 | 1.0596 | 1.0596 | 0.0 | 3.06 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48567 | 0.48567 | 0.48567 | 0.0 | 1.40 Other | | 0.03611 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519526 ave 519526 max 519526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519526 Ave neighs/atom = 129.881 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.014493475468, Press = 399.517550899751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 134.22632 134.22632 -5.8194907 -5.8194907 270.92812 270.92812 750137.56 750137.56 219.76943 219.76943 11000 135.15394 135.15394 -4.7648839 -4.7648839 270.68246 270.68246 891182.34 891182.34 182.56169 182.56169 Loop time of 28.7506 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.782 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.027 | 27.027 | 27.027 | 0.0 | 94.01 Neigh | 1.0157 | 1.0157 | 1.0157 | 0.0 | 3.53 Comm | 0.21893 | 0.21893 | 0.21893 | 0.0 | 0.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45006 | 0.45006 | 0.45006 | 0.0 | 1.57 Other | | 0.03871 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6475 ave 6475 max 6475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436734 ave 436734 max 436734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436734 Ave neighs/atom = 109.183 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.778203785487, Press = 366.765540241553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 135.15394 135.15394 -4.7648839 -4.7648839 270.68246 270.68246 891182.34 891182.34 182.56169 182.56169 12000 136.32807 136.32807 -4.0234021 -4.0234021 271.51943 271.51943 1056435.9 1056435.9 152.11415 152.11415 Loop time of 25.5267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.385 ns/day, 7.091 hours/ns, 39.175 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.135 | 24.135 | 24.135 | 0.0 | 94.55 Neigh | 0.76788 | 0.76788 | 0.76788 | 0.0 | 3.01 Comm | 0.13493 | 0.13493 | 0.13493 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45082 | 0.45082 | 0.45082 | 0.0 | 1.77 Other | | 0.03814 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370390 ave 370390 max 370390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370390 Ave neighs/atom = 92.5975 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.587175292865, Press = 338.441967217865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 136.32807 136.32807 -4.0234021 -4.0234021 271.51943 271.51943 1056435.9 1056435.9 152.11415 152.11415 13000 136.61931 136.61931 -3.1373928 -3.1373928 270.36881 270.36881 1250106.4 1250106.4 127.43595 127.43595 Loop time of 21.6996 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.028 hours/ns, 46.084 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.169 | 20.169 | 20.169 | 0.0 | 92.95 Neigh | 0.74165 | 0.74165 | 0.74165 | 0.0 | 3.42 Comm | 0.20259 | 0.20259 | 0.20259 | 0.0 | 0.93 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.54764 | 0.54764 | 0.54764 | 0.0 | 2.52 Other | | 0.0382 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313488 ave 313488 max 313488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313488 Ave neighs/atom = 78.372 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.467447008133, Press = 313.715054336957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 136.61931 136.61931 -3.1373928 -3.1373928 270.36881 270.36881 1250106.4 1250106.4 127.43595 127.43595 14000 138.21682 138.21682 -2.5194467 -2.5194467 272.26385 272.26385 1478023.2 1478023.2 109.62988 109.62988 Loop time of 17.5545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.966 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.368 | 16.368 | 16.368 | 0.0 | 93.24 Neigh | 0.63889 | 0.63889 | 0.63889 | 0.0 | 3.64 Comm | 0.099858 | 0.099858 | 0.099858 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39003 | 0.39003 | 0.39003 | 0.0 | 2.22 Other | | 0.05751 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5192 ave 5192 max 5192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264836 ave 264836 max 264836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264836 Ave neighs/atom = 66.209 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.392027484086, Press = 292.031346703885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.21682 138.21682 -2.5194467 -2.5194467 272.26385 272.26385 1478023.2 1478023.2 109.62988 109.62988 15000 137.79587 137.79587 -2.7007604 -2.7007604 271.80027 271.80027 1746195.9 1746195.9 87.980619 87.980619 Loop time of 15.1724 on 1 procs for 1000 steps with 4000 atoms Performance: 5.695 ns/day, 4.215 hours/ns, 65.909 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.903 | 13.903 | 13.903 | 0.0 | 91.63 Neigh | 0.66434 | 0.66434 | 0.66434 | 0.0 | 4.38 Comm | 0.097705 | 0.097705 | 0.097705 | 0.0 | 0.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45048 | 0.45048 | 0.45048 | 0.0 | 2.97 Other | | 0.05734 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4863 ave 4863 max 4863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223906 ave 223906 max 223906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223906 Ave neighs/atom = 55.9765 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.440762271883, Press = 272.834312124943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 137.79587 137.79587 -2.7007604 -2.7007604 271.80027 271.80027 1746195.9 1746195.9 87.980619 87.980619 16000 137.07654 137.07654 -2.1265422 -2.1265422 269.29779 269.29779 2060034 2060034 74.591925 74.591925 Loop time of 13.2282 on 1 procs for 1000 steps with 4000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.596 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.084 | 12.084 | 12.084 | 0.0 | 91.35 Neigh | 0.56774 | 0.56774 | 0.56774 | 0.0 | 4.29 Comm | 0.094745 | 0.094745 | 0.094745 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44479 | 0.44479 | 0.44479 | 0.0 | 3.36 Other | | 0.03701 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190566 ave 190566 max 190566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190566 Ave neighs/atom = 47.6415 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.494806104619, Press = 255.676693933155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 137.07654 137.07654 -2.1265422 -2.1265422 269.29779 269.29779 2060034 2060034 74.591925 74.591925 17000 136.40127 136.40127 -1.9113769 -1.9113769 267.57519 267.57519 2428311.6 2428311.6 62.235715 62.235715 Loop time of 11.2338 on 1 procs for 1000 steps with 4000 atoms Performance: 7.691 ns/day, 3.120 hours/ns, 89.017 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.222 | 10.222 | 10.222 | 0.0 | 90.99 Neigh | 0.37305 | 0.37305 | 0.37305 | 0.0 | 3.32 Comm | 0.072181 | 0.072181 | 0.072181 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49724 | 0.49724 | 0.49724 | 0.0 | 4.43 Other | | 0.06924 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4170 ave 4170 max 4170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161338 ave 161338 max 161338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161338 Ave neighs/atom = 40.3345 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.570783830572, Press = 240.295802749612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 136.40127 136.40127 -1.9113769 -1.9113769 267.57519 267.57519 2428311.6 2428311.6 62.235715 62.235715 18000 140.10258 140.10258 -1.5378668 -1.5378668 274.01306 274.01306 2858251.3 2858251.3 54.227185 54.227185 Loop time of 9.72139 on 1 procs for 1000 steps with 4000 atoms Performance: 8.888 ns/day, 2.700 hours/ns, 102.866 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.812 | 8.812 | 8.812 | 0.0 | 90.65 Neigh | 0.4444 | 0.4444 | 0.4444 | 0.0 | 4.57 Comm | 0.070206 | 0.070206 | 0.070206 | 0.0 | 0.72 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35828 | 0.35828 | 0.35828 | 0.0 | 3.69 Other | | 0.03644 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3936 ave 3936 max 3936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137308 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 34.327 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.527543189062, Press = 226.420338474898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 140.10258 140.10258 -1.5378668 -1.5378668 274.01306 274.01306 2858251.3 2858251.3 54.227185 54.227185 19000 140.51336 140.51336 -1.1731781 -1.1731781 274.10222 274.10222 3361154.4 3361154.4 46.137618 46.137618 Loop time of 8.81013 on 1 procs for 1000 steps with 4000 atoms Performance: 9.807 ns/day, 2.447 hours/ns, 113.506 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.739 | 7.739 | 7.739 | 0.0 | 87.84 Neigh | 0.44875 | 0.44875 | 0.44875 | 0.0 | 5.09 Comm | 0.089006 | 0.089006 | 0.089006 | 0.0 | 1.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47713 | 0.47713 | 0.47713 | 0.0 | 5.42 Other | | 0.05616 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3679 ave 3679 max 3679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116692 ave 116692 max 116692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116692 Ave neighs/atom = 29.173 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.524265280994, Press = 213.864646854585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 140.51336 140.51336 -1.1731781 -1.1731781 274.10222 274.10222 3361154.4 3361154.4 46.137618 46.137618 20000 142.18394 142.18394 -0.97446399 -0.97446399 276.94964 276.94964 3952444.5 3952444.5 39.663539 39.663539 Loop time of 7.99567 on 1 procs for 1000 steps with 4000 atoms Performance: 10.806 ns/day, 2.221 hours/ns, 125.068 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9951 | 6.9951 | 6.9951 | 0.0 | 87.49 Neigh | 0.34022 | 0.34022 | 0.34022 | 0.0 | 4.26 Comm | 0.16803 | 0.16803 | 0.16803 | 0.0 | 2.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41669 | 0.41669 | 0.41669 | 0.0 | 5.21 Other | | 0.07559 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3466 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99490 ave 99490 max 99490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99490 Ave neighs/atom = 24.8725 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.582916296292, Press = 202.49262851772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 142.18394 142.18394 -0.97446399 -0.97446399 276.94964 276.94964 3952444.5 3952444.5 39.663539 39.663539 21000 139.56255 139.56255 -1.0311986 -1.0311986 271.98813 271.98813 4647421.6 4647421.6 32.734699 32.734699 Loop time of 7.27577 on 1 procs for 1000 steps with 4000 atoms Performance: 11.875 ns/day, 2.021 hours/ns, 137.443 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3366 | 6.3366 | 6.3366 | 0.0 | 87.09 Neigh | 0.36822 | 0.36822 | 0.36822 | 0.0 | 5.06 Comm | 0.096568 | 0.096568 | 0.096568 | 0.0 | 1.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43915 | 0.43915 | 0.43915 | 0.0 | 6.04 Other | | 0.03523 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84534 ave 84534 max 84534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84534 Ave neighs/atom = 21.1335 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.647369527586, Press = 192.14577016392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 139.56255 139.56255 -1.0311986 -1.0311986 271.98813 271.98813 4647421.6 4647421.6 32.734699 32.734699 22000 138.10964 138.10964 -0.91862882 -0.91862882 268.95961 268.95961 5454483.9 5454483.9 27.428541 27.428541 Loop time of 5.76038 on 1 procs for 1000 steps with 4000 atoms Performance: 14.999 ns/day, 1.600 hours/ns, 173.600 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9271 | 4.9271 | 4.9271 | 0.0 | 85.53 Neigh | 0.3567 | 0.3567 | 0.3567 | 0.0 | 6.19 Comm | 0.064972 | 0.064972 | 0.064972 | 0.0 | 1.13 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.37653 | 0.37653 | 0.37653 | 0.0 | 6.54 Other | | 0.03504 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3022 ave 3022 max 3022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71692 ave 71692 max 71692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71692 Ave neighs/atom = 17.923 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.551474757042, Press = 182.674630165332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 138.10964 138.10964 -0.91862882 -0.91862882 268.95961 268.95961 5454483.9 5454483.9 27.428541 27.428541 23000 140.66672 140.66672 -0.75570441 -0.75570441 273.59126 273.59126 6399728.4 6399728.4 23.738976 23.738976 Loop time of 5.21157 on 1 procs for 1000 steps with 4000 atoms Performance: 16.579 ns/day, 1.448 hours/ns, 191.881 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3372 | 4.3372 | 4.3372 | 0.0 | 83.22 Neigh | 0.40078 | 0.40078 | 0.40078 | 0.0 | 7.69 Comm | 0.063371 | 0.063371 | 0.063371 | 0.0 | 1.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39537 | 0.39537 | 0.39537 | 0.0 | 7.59 Other | | 0.01478 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2784 ave 2784 max 2784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60702 ave 60702 max 60702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60702 Ave neighs/atom = 15.1755 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.53329844389, Press = 174.001500669742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 140.66672 140.66672 -0.75570441 -0.75570441 273.59126 273.59126 6399728.4 6399728.4 23.738976 23.738976 24000 140.79959 140.79959 -0.63404336 -0.63404336 273.61295 273.61295 7509479.3 7509479.3 20.301418 20.301418 Loop time of 4.65976 on 1 procs for 1000 steps with 4000 atoms Performance: 18.542 ns/day, 1.294 hours/ns, 214.603 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8751 | 3.8751 | 3.8751 | 0.0 | 83.16 Neigh | 0.31143 | 0.31143 | 0.31143 | 0.0 | 6.68 Comm | 0.062227 | 0.062227 | 0.062227 | 0.0 | 1.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37613 | 0.37613 | 0.37613 | 0.0 | 8.07 Other | | 0.03481 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 13.0365 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.541238237296, Press = 166.041358923004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 140.79959 140.79959 -0.63404336 -0.63404336 273.61295 273.61295 7509479.3 7509479.3 20.301418 20.301418 25000 142.02283 142.02283 -0.53355742 -0.53355742 275.785 275.785 8807872.2 8807872.2 17.445568 17.445568 Loop time of 4.31331 on 1 procs for 1000 steps with 4000 atoms Performance: 20.031 ns/day, 1.198 hours/ns, 231.840 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5934 | 3.5934 | 3.5934 | 0.0 | 83.31 Neigh | 0.27006 | 0.27006 | 0.27006 | 0.0 | 6.26 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35457 | 0.35457 | 0.35457 | 0.0 | 8.22 Other | | 0.07442 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2440 ave 2440 max 2440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44686 ave 44686 max 44686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44686 Ave neighs/atom = 11.1715 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.572437749572, Press = 158.711211774736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.2 | 26.2 | 26.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 142.02283 142.02283 -0.53355742 -0.53355742 275.785 275.785 8807872.2 8807872.2 17.445568 17.445568 26000 141.67865 141.67865 -0.51389738 -0.51389738 275.08113 275.08113 10327170 10327170 14.694001 14.694001 Loop time of 3.69266 on 1 procs for 1000 steps with 4000 atoms Performance: 23.398 ns/day, 1.026 hours/ns, 270.808 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.993 | 2.993 | 2.993 | 0.0 | 81.05 Neigh | 0.27214 | 0.27214 | 0.27214 | 0.0 | 7.37 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37342 | 0.37342 | 0.37342 | 0.0 | 10.11 Other | | 0.03426 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2317 ave 2317 max 2317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38082 ave 38082 max 38082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38082 Ave neighs/atom = 9.5205 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.627885707063, Press = 151.945398371848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 141.67865 141.67865 -0.51389738 -0.51389738 275.08113 275.08113 10327170 10327170 14.694001 14.694001 27000 142.49493 142.49493 -0.30582772 -0.30582772 276.25775 276.25775 12101898 12101898 12.678385 12.678385 Loop time of 3.75849 on 1 procs for 1000 steps with 4000 atoms Performance: 22.988 ns/day, 1.044 hours/ns, 266.064 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8935 | 2.8935 | 2.8935 | 0.0 | 76.99 Neigh | 0.23634 | 0.23634 | 0.23634 | 0.0 | 6.29 Comm | 0.079186 | 0.079186 | 0.079186 | 0.0 | 2.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51547 | 0.51547 | 0.51547 | 0.0 | 13.71 Other | | 0.03397 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32174 ave 32174 max 32174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32174 Ave neighs/atom = 8.0435 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.643589360524, Press = 145.684143985153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 142.49493 142.49493 -0.30582772 -0.30582772 276.25775 276.25775 12101898 12101898 12.678385 12.678385 28000 139.84151 139.84151 -0.31129839 -0.31129839 271.13511 271.13511 14178069 14178069 10.598052 10.598052 Loop time of 3.05817 on 1 procs for 1000 steps with 4000 atoms Performance: 28.252 ns/day, 0.849 hours/ns, 326.993 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3912 | 2.3912 | 2.3912 | 0.0 | 78.19 Neigh | 0.22282 | 0.22282 | 0.22282 | 0.0 | 7.29 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3723 | 0.3723 | 0.3723 | 0.0 | 12.17 Other | | 0.05356 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27534 ave 27534 max 27534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27534 Ave neighs/atom = 6.8835 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.667424353333, Press = 139.878545418159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 139.84151 139.84151 -0.31129839 -0.31129839 271.13511 271.13511 14178069 14178069 10.598052 10.598052 29000 141.35743 141.35743 -0.22781729 -0.22781729 273.90627 273.90627 16603620 16603620 9.1528537 9.1528537 Loop time of 2.9973 on 1 procs for 1000 steps with 4000 atoms Performance: 28.826 ns/day, 0.833 hours/ns, 333.633 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2107 | 2.2107 | 2.2107 | 0.0 | 73.76 Neigh | 0.19772 | 0.19772 | 0.19772 | 0.0 | 6.60 Comm | 0.078285 | 0.078285 | 0.078285 | 0.0 | 2.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41651 | 0.41651 | 0.41651 | 0.0 | 13.90 Other | | 0.09407 | | | 3.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1962 ave 1962 max 1962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23414 ave 23414 max 23414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23414 Ave neighs/atom = 5.8535 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.682783286568, Press = 134.484437835106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.35743 141.35743 -0.22781729 -0.22781729 273.90627 273.90627 16603620 16603620 9.1528537 9.1528537 30000 142.39805 142.39805 -0.30402126 -0.30402126 276.06683 276.06683 19440411 19440411 7.8208762 7.8208762 Loop time of 2.56119 on 1 procs for 1000 steps with 4000 atoms Performance: 33.734 ns/day, 0.711 hours/ns, 390.444 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8077 | 1.8077 | 1.8077 | 0.0 | 70.58 Neigh | 0.17508 | 0.17508 | 0.17508 | 0.0 | 6.84 Comm | 0.057562 | 0.057562 | 0.057562 | 0.0 | 2.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48759 | 0.48759 | 0.48759 | 0.0 | 19.04 Other | | 0.03324 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1858 ave 1858 max 1858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19968 ave 19968 max 19968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19968 Ave neighs/atom = 4.992 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.711054212247, Press = 129.462704429352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 142.39805 142.39805 -0.30402126 -0.30402126 276.06683 276.06683 19440411 19440411 7.8208762 7.8208762 31000 139.89694 139.89694 -0.23225964 -0.23225964 271.08944 271.08944 22750251 22750251 6.581882 6.581882 Loop time of 2.61146 on 1 procs for 1000 steps with 4000 atoms Performance: 33.085 ns/day, 0.725 hours/ns, 382.927 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.038 | 2.038 | 2.038 | 0.0 | 78.04 Neigh | 0.14872 | 0.14872 | 0.14872 | 0.0 | 5.69 Comm | 0.076936 | 0.076936 | 0.076936 | 0.0 | 2.95 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.2745 | 0.2745 | 0.2745 | 0.0 | 10.51 Other | | 0.07331 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1763 ave 1763 max 1763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17130 ave 17130 max 17130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17130 Ave neighs/atom = 4.2825 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.741534801563, Press = 124.777923905357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 139.89694 139.89694 -0.23225964 -0.23225964 271.08944 271.08944 22750251 22750251 6.581882 6.581882 32000 141.73149 141.73149 -0.13407298 -0.13407298 274.44856 274.44856 26616767 26616767 5.7157654 5.7157654 Loop time of 2.01223 on 1 procs for 1000 steps with 4000 atoms Performance: 42.937 ns/day, 0.559 hours/ns, 496.960 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4871 | 1.4871 | 1.4871 | 0.0 | 73.90 Neigh | 0.12524 | 0.12524 | 0.12524 | 0.0 | 6.22 Comm | 0.035745 | 0.035745 | 0.035745 | 0.0 | 1.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33157 | 0.33157 | 0.33157 | 0.0 | 16.48 Other | | 0.03251 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1637 ave 1637 max 1637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 3.656 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.757770582122, Press = 120.400478241598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 141.73149 141.73149 -0.13407298 -0.13407298 274.44856 274.44856 26616767 26616767 5.7157654 5.7157654 33000 142.49577 142.49577 -0.17582219 -0.17582219 276.00786 276.00786 31131563 31131563 4.8967577 4.8967577 Loop time of 2.23339 on 1 procs for 1000 steps with 4000 atoms Performance: 38.686 ns/day, 0.620 hours/ns, 447.751 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6129 | 1.6129 | 1.6129 | 0.0 | 72.22 Neigh | 0.14477 | 0.14477 | 0.14477 | 0.0 | 6.48 Comm | 0.036092 | 0.036092 | 0.036092 | 0.0 | 1.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42667 | 0.42667 | 0.42667 | 0.0 | 19.10 Other | | 0.01291 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12436 ave 12436 max 12436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12436 Ave neighs/atom = 3.109 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.766643891279, Press = 116.302642481694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.36 | 26.36 | 26.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 142.49577 142.49577 -0.17582219 -0.17582219 276.00786 276.00786 31131563 31131563 4.8967577 4.8967577 34000 140.70539 140.70539 -0.15328804 -0.15328804 272.50066 272.50066 36401955 36401955 4.1318897 4.1318897 Loop time of 1.85112 on 1 procs for 1000 steps with 4000 atoms Performance: 46.674 ns/day, 0.514 hours/ns, 540.214 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 71.80 Neigh | 0.16062 | 0.16062 | 0.16062 | 0.0 | 8.68 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 0.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33395 | 0.33395 | 0.33395 | 0.0 | 18.04 Other | | 0.01285 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10726 ave 10726 max 10726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10726 Ave neighs/atom = 2.6815 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.772722815197, Press = 112.460147060936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.39 | 26.39 | 26.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 140.70539 140.70539 -0.15328804 -0.15328804 272.50066 272.50066 36401955 36401955 4.1318897 4.1318897 35000 139.93084 139.93084 -0.11627945 -0.11627945 270.93065 270.93065 42567112 42567112 3.5160138 3.5160138 Loop time of 1.69198 on 1 procs for 1000 steps with 4000 atoms Performance: 51.064 ns/day, 0.470 hours/ns, 591.023 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 66.61 Neigh | 0.18175 | 0.18175 | 0.18175 | 0.0 | 10.74 Comm | 0.054412 | 0.054412 | 0.054412 | 0.0 | 3.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3161 | 0.3161 | 0.3161 | 0.0 | 18.68 Other | | 0.01259 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9010 ave 9010 max 9010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9010 Ave neighs/atom = 2.2525 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.797623014804, Press = 108.851814022232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.93084 139.93084 -0.11627945 -0.11627945 270.93065 270.93065 42567112 42567112 3.5160138 3.5160138 36000 139.63483 139.63483 -0.12359143 -0.12359143 270.37215 270.37215 49714266 49714266 2.9998454 2.9998454 Loop time of 1.63275 on 1 procs for 1000 steps with 4000 atoms Performance: 52.917 ns/day, 0.454 hours/ns, 612.466 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 63.11 Neigh | 0.20087 | 0.20087 | 0.20087 | 0.0 | 12.30 Comm | 0.033977 | 0.033977 | 0.033977 | 0.0 | 2.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33468 | 0.33468 | 0.33468 | 0.0 | 20.50 Other | | 0.03283 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 1.9155 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.749477875671, Press = 105.456719322332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.48 | 26.48 | 26.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 139.63483 139.63483 -0.12359143 -0.12359143 270.37215 270.37215 49714266 49714266 2.9998454 2.9998454 37000 141.11743 141.11743 -0.031471398 -0.031471398 273.06212 273.06212 58070791 58070791 2.604332 2.604332 Loop time of 1.63561 on 1 procs for 1000 steps with 4000 atoms Performance: 52.824 ns/day, 0.454 hours/ns, 611.393 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9658 | 0.9658 | 0.9658 | 0.0 | 59.05 Neigh | 0.14181 | 0.14181 | 0.14181 | 0.0 | 8.67 Comm | 0.053436 | 0.053436 | 0.053436 | 0.0 | 3.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.38222 | 0.38222 | 0.38222 | 0.0 | 23.37 Other | | 0.09232 | | | 5.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6532 ave 6532 max 6532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6532 Ave neighs/atom = 1.633 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.736306210286, Press = 102.258773682696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 141.11743 141.11743 -0.031471398 -0.031471398 273.06212 273.06212 58070791 58070791 2.604332 2.604332 38000 140.90583 140.90583 -0.084583241 -0.084583241 272.75552 272.75552 67845292 67845292 2.2187602 2.2187602 Loop time of 1.47924 on 1 procs for 1000 steps with 4000 atoms Performance: 58.408 ns/day, 0.411 hours/ns, 676.021 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92148 | 0.92148 | 0.92148 | 0.0 | 62.29 Neigh | 0.16085 | 0.16085 | 0.16085 | 0.0 | 10.87 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 2.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31209 | 0.31209 | 0.31209 | 0.0 | 21.10 Other | | 0.05175 | | | 3.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1167 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5616 Ave neighs/atom = 1.404 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.746432929228, Press = 99.2420881714309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.90583 140.90583 -0.084583241 -0.084583241 272.75552 272.75552 67845292 67845292 2.2187602 2.2187602 39000 142.78568 142.78568 -0.073047578 -0.073047578 276.3699 276.3699 79238091 79238091 1.9261809 1.9261809 Loop time of 1.61911 on 1 procs for 1000 steps with 4000 atoms Performance: 53.363 ns/day, 0.450 hours/ns, 617.624 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 63.21 Neigh | 0.20095 | 0.20095 | 0.20095 | 0.0 | 12.41 Comm | 0.033262 | 0.033262 | 0.033262 | 0.0 | 2.05 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.35006 | 0.35006 | 0.35006 | 0.0 | 21.62 Other | | 0.01137 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1129 ave 1129 max 1129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4880 Ave neighs/atom = 1.22 Neighbor list builds = 44 Dangerous builds = 0 if "${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 79238090.6793292 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:21:08