# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.182049587368965*${_u_distance} variable latticeconst_converted equal 4.182049587368965*1 lattice fcc ${latticeconst_converted} lattice fcc 4.18204958736897 Lattice spacing in x,y,z = 4.18205 4.18205 4.18205 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (41.8205 41.8205 41.8205) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000455141 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style adp pair_coeff * * ./SM_985135773293_000-files/b'Si_Au.adp' Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 73142.1183177838 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 73142.1183177838/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 73142.1183177838/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 73142.1183177838/(1*1*${_u_distance}) variable V0_metal equal 73142.1183177838/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 73142.1183177838*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 73142.1183177838 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 8.19615 ghost atom cutoff = 8.19615 binsize = 4.09807, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15458.256 -15458.256 -15609.788 -15609.788 293.15 293.15 73142.118 73142.118 2212.8578 2212.8578 1000 -15295.575 -15295.575 -15449.026 -15449.026 296.86177 296.86177 75182.216 75182.216 -770.99155 -770.99155 Loop time of 27.7461 on 1 procs for 1000 steps with 4000 atoms Performance: 3.114 ns/day, 7.707 hours/ns, 36.041 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.385 | 27.385 | 27.385 | 0.0 | 98.70 Neigh | 0.007642 | 0.007642 | 0.007642 | 0.0 | 0.03 Comm | 0.038518 | 0.038518 | 0.038518 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27597 | 0.27597 | 0.27597 | 0.0 | 0.99 Other | | 0.03922 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266281 ave 266281 max 266281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266281 Ave neighs/atom = 66.5703 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15295.575 -15295.575 -15449.026 -15449.026 296.86177 296.86177 75182.216 75182.216 -770.99155 -770.99155 2000 -15316.288 -15316.288 -15465.634 -15465.634 288.9194 288.9194 75036.237 75036.237 -934.46743 -934.46743 Loop time of 30.2108 on 1 procs for 1000 steps with 4000 atoms Performance: 2.860 ns/day, 8.392 hours/ns, 33.101 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.815 | 29.815 | 29.815 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059023 | 0.059023 | 0.059023 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31744 | 0.31744 | 0.31744 | 0.0 | 1.05 Other | | 0.01974 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5891 ave 5891 max 5891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265804 ave 265804 max 265804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265804 Ave neighs/atom = 66.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15316.288 -15316.288 -15465.634 -15465.634 288.9194 288.9194 75036.237 75036.237 -934.46743 -934.46743 3000 -15299.589 -15299.589 -15456.626 -15456.626 303.79972 303.79972 75125.555 75125.555 -867.33814 -867.33814 Loop time of 29.0489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.069 hours/ns, 34.425 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.655 | 28.655 | 28.655 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03845 | 0.03845 | 0.03845 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29622 | 0.29622 | 0.29622 | 0.0 | 1.02 Other | | 0.05953 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266530 ave 266530 max 266530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266530 Ave neighs/atom = 66.6325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15299.589 -15299.589 -15456.626 -15456.626 303.79972 303.79972 75125.555 75125.555 -867.33814 -867.33814 4000 -15312.71 -15312.71 -15462.856 -15462.856 290.46701 290.46701 75055.275 75055.275 -810.65768 -810.65768 Loop time of 28.319 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.866 hours/ns, 35.312 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.902 | 27.902 | 27.902 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078919 | 0.078919 | 0.078919 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29782 | 0.29782 | 0.29782 | 0.0 | 1.05 Other | | 0.03971 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266151 ave 266151 max 266151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266151 Ave neighs/atom = 66.5378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15312.71 -15312.71 -15462.856 -15462.856 290.46701 290.46701 75055.275 75055.275 -810.65768 -810.65768 5000 -15304.894 -15304.894 -15457.435 -15457.435 295.10112 295.10112 75026.021 75026.021 -95.23162 -95.23162 Loop time of 26.3059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.307 hours/ns, 38.014 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.869 | 25.869 | 25.869 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26782 | 0.26782 | 0.26782 | 0.0 | 1.02 Other | | 0.03945 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266476 ave 266476 max 266476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266476 Ave neighs/atom = 66.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 297.900788317268, Press = 123.366932120957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15304.894 -15304.894 -15457.435 -15457.435 295.10112 295.10112 75026.021 75026.021 -95.23162 -95.23162 6000 -15306.055 -15306.055 -15461.586 -15461.586 300.88491 300.88491 74999.994 74999.994 -31.523864 -31.523864 Loop time of 28.7815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.745 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.503 | 28.503 | 28.503 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038678 | 0.038678 | 0.038678 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22102 | 0.22102 | 0.22102 | 0.0 | 0.77 Other | | 0.01923 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266315 ave 266315 max 266315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266315 Ave neighs/atom = 66.5787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.968932996729, Press = -1.39913839030601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15306.055 -15306.055 -15461.586 -15461.586 300.88491 300.88491 74999.994 74999.994 -31.523864 -31.523864 7000 -15308.65 -15308.65 -15459.074 -15459.074 291.00475 291.00475 74936.859 74936.859 643.01659 643.01659 Loop time of 26.4873 on 1 procs for 1000 steps with 4000 atoms Performance: 3.262 ns/day, 7.358 hours/ns, 37.754 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.147 | 26.147 | 26.147 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059031 | 0.059031 | 0.059031 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26163 | 0.26163 | 0.26163 | 0.0 | 0.99 Other | | 0.01949 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266485 ave 266485 max 266485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266485 Ave neighs/atom = 66.6213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.325318612096, Press = 4.52523322322283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15308.65 -15308.65 -15459.074 -15459.074 291.00475 291.00475 74936.859 74936.859 643.01659 643.01659 8000 -15301.944 -15301.944 -15456.102 -15456.102 298.22927 298.22927 74907.419 74907.419 1255.691 1255.691 Loop time of 28.3549 on 1 procs for 1000 steps with 4000 atoms Performance: 3.047 ns/day, 7.876 hours/ns, 35.267 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.994 | 27.994 | 27.994 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039377 | 0.039377 | 0.039377 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26168 | 0.26168 | 0.26168 | 0.0 | 0.92 Other | | 0.05945 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266640 ave 266640 max 266640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266640 Ave neighs/atom = 66.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.693134246055, Press = 0.802075570718195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15301.944 -15301.944 -15456.102 -15456.102 298.22927 298.22927 74907.419 74907.419 1255.691 1255.691 9000 -15309.199 -15309.199 -15461.765 -15461.765 295.14943 295.14943 74918.241 74918.241 596.56277 596.56277 Loop time of 24.2007 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.722 hours/ns, 41.321 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.876 | 23.876 | 23.876 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060201 | 0.060201 | 0.060201 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24366 | 0.24366 | 0.24366 | 0.0 | 1.01 Other | | 0.02078 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5884 ave 5884 max 5884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266579 ave 266579 max 266579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266579 Ave neighs/atom = 66.6448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.561814425479, Press = -2.30150393326471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15309.199 -15309.199 -15461.765 -15461.765 295.14943 295.14943 74918.241 74918.241 596.56277 596.56277 10000 -15306.23 -15306.23 -15458.848 -15458.848 295.25072 295.25072 74897.886 74897.886 884.52639 884.52639 Loop time of 21.8841 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.695 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.581 | 21.581 | 21.581 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038764 | 0.038764 | 0.038764 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24511 | 0.24511 | 0.24511 | 0.0 | 1.12 Other | | 0.01944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266788 ave 266788 max 266788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266788 Ave neighs/atom = 66.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.517844841735, Press = 4.35106033553373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15306.23 -15306.23 -15458.848 -15458.848 295.25072 295.25072 74897.886 74897.886 884.52639 884.52639 11000 -15306.2 -15306.2 -15456.802 -15456.802 291.35004 291.35004 74973.385 74973.385 653.07395 653.07395 Loop time of 23.6694 on 1 procs for 1000 steps with 4000 atoms Performance: 3.650 ns/day, 6.575 hours/ns, 42.249 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.251 | 23.251 | 23.251 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059297 | 0.059297 | 0.059297 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30449 | 0.30449 | 0.30449 | 0.0 | 1.29 Other | | 0.05492 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266579 ave 266579 max 266579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266579 Ave neighs/atom = 66.6448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391958849278, Press = 3.92549084389526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15306.2 -15306.2 -15456.802 -15456.802 291.35004 291.35004 74973.385 74973.385 653.07395 653.07395 12000 -15308.416 -15308.416 -15462.049 -15462.049 297.21348 297.21348 74940.379 74940.379 256.83836 256.83836 Loop time of 26.0109 on 1 procs for 1000 steps with 4000 atoms Performance: 3.322 ns/day, 7.225 hours/ns, 38.445 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.73 | 25.73 | 25.73 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038386 | 0.038386 | 0.038386 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22285 | 0.22285 | 0.22285 | 0.0 | 0.86 Other | | 0.01939 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266546 ave 266546 max 266546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266546 Ave neighs/atom = 66.6365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.522046815032, Press = 4.28183180874893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15308.416 -15308.416 -15462.049 -15462.049 297.21348 297.21348 74940.379 74940.379 256.83836 256.83836 13000 -15303.849 -15303.849 -15457.049 -15457.049 296.37547 296.37547 75018.725 75018.725 73.815052 73.815052 Loop time of 26.986 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.496 hours/ns, 37.056 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.728 | 26.728 | 26.728 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038603 | 0.038603 | 0.038603 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20011 | 0.20011 | 0.20011 | 0.0 | 0.74 Other | | 0.01921 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266673 ave 266673 max 266673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266673 Ave neighs/atom = 66.6683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.622360776014, Press = 6.31464680870302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15303.849 -15303.849 -15457.049 -15457.049 296.37547 296.37547 75018.725 75018.725 73.815052 73.815052 14000 -15308.982 -15308.982 -15460.41 -15460.41 292.94867 292.94867 74923.766 74923.766 568.19882 568.19882 Loop time of 28.2678 on 1 procs for 1000 steps with 4000 atoms Performance: 3.056 ns/day, 7.852 hours/ns, 35.376 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.845 | 27.845 | 27.845 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058832 | 0.058832 | 0.058832 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32415 | 0.32415 | 0.32415 | 0.0 | 1.15 Other | | 0.03959 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266380 ave 266380 max 266380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266380 Ave neighs/atom = 66.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.74282894826, Press = 1.95439276712374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15308.982 -15308.982 -15460.41 -15460.41 292.94867 292.94867 74923.766 74923.766 568.19882 568.19882 15000 -15302.096 -15302.096 -15457.518 -15457.518 300.67474 300.67474 75052.666 75052.666 -351.44537 -351.44537 Loop time of 24.0102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.598 ns/day, 6.670 hours/ns, 41.649 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.691 | 23.691 | 23.691 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079088 | 0.079088 | 0.079088 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 0.92 Other | | 0.01935 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266626 ave 266626 max 266626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266626 Ave neighs/atom = 66.6565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.703122161555, Press = 3.00650749462946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15302.096 -15302.096 -15457.518 -15457.518 300.67474 300.67474 75052.666 75052.666 -351.44537 -351.44537 16000 -15305.46 -15305.46 -15460.491 -15460.491 299.91679 299.91679 74943.941 74943.941 470.11266 470.11266 Loop time of 24.1726 on 1 procs for 1000 steps with 4000 atoms Performance: 3.574 ns/day, 6.715 hours/ns, 41.369 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.89 | 23.89 | 23.89 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0592 | 0.0592 | 0.0592 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18385 | 0.18385 | 0.18385 | 0.0 | 0.76 Other | | 0.0395 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266439 ave 266439 max 266439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266439 Ave neighs/atom = 66.6098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.822115550032, Press = 0.969350514894838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15305.46 -15305.46 -15460.491 -15460.491 299.91679 299.91679 74943.941 74943.941 470.11266 470.11266 17000 -15307.824 -15307.824 -15458.065 -15458.065 290.65128 290.65128 74985.734 74985.734 360.62852 360.62852 Loop time of 25.6103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.374 ns/day, 7.114 hours/ns, 39.047 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.27 | 25.27 | 25.27 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039092 | 0.039092 | 0.039092 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26127 | 0.26127 | 0.26127 | 0.0 | 1.02 Other | | 0.03953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266702 ave 266702 max 266702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266702 Ave neighs/atom = 66.6755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.721446312229, Press = 2.56324939355748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15307.824 -15307.824 -15458.065 -15458.065 290.65128 290.65128 74985.734 74985.734 360.62852 360.62852 18000 -15307.924 -15307.924 -15458.454 -15458.454 291.20977 291.20977 75106.839 75106.839 -818.74036 -818.74036 Loop time of 29.4353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.935 ns/day, 8.176 hours/ns, 33.973 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.07 | 29.07 | 29.07 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099283 | 0.099283 | 0.099283 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24621 | 0.24621 | 0.24621 | 0.0 | 0.84 Other | | 0.01946 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5891 ave 5891 max 5891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266507 ave 266507 max 266507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266507 Ave neighs/atom = 66.6268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.725740634544, Press = 1.72207082233849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15307.924 -15307.924 -15458.454 -15458.454 291.20977 291.20977 75106.839 75106.839 -818.74036 -818.74036 19000 -15311.775 -15311.775 -15461.322 -15461.322 289.30979 289.30979 74940.028 74940.028 287.88566 287.88566 Loop time of 31.6904 on 1 procs for 1000 steps with 4000 atoms Performance: 2.726 ns/day, 8.803 hours/ns, 31.555 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.348 | 31.348 | 31.348 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039367 | 0.039367 | 0.039367 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24396 | 0.24396 | 0.24396 | 0.0 | 0.77 Other | | 0.05939 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266286 ave 266286 max 266286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266286 Ave neighs/atom = 66.5715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.582481551418, Press = 3.40871151509293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15311.775 -15311.775 -15461.322 -15461.322 289.30979 289.30979 74940.028 74940.028 287.88566 287.88566 20000 -15309.889 -15309.889 -15462.688 -15462.688 295.60016 295.60016 74988.357 74988.357 -261.57906 -261.57906 Loop time of 31.5413 on 1 procs for 1000 steps with 4000 atoms Performance: 2.739 ns/day, 8.761 hours/ns, 31.704 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.119 | 31.119 | 31.119 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059258 | 0.059258 | 0.059258 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28115 | 0.28115 | 0.28115 | 0.0 | 0.89 Other | | 0.0818 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266606 ave 266606 max 266606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266606 Ave neighs/atom = 66.6515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.585223269085, Press = -0.191694280305596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15309.889 -15309.889 -15462.688 -15462.688 295.60016 295.60016 74988.357 74988.357 -261.57906 -261.57906 21000 -15306.939 -15306.939 -15458.758 -15458.758 293.70301 293.70301 75006.593 75006.593 8.0916675 8.0916675 Loop time of 28.038 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.788 hours/ns, 35.666 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.698 | 27.698 | 27.698 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058855 | 0.058855 | 0.058855 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24132 | 0.24132 | 0.24132 | 0.0 | 0.86 Other | | 0.03936 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266636 ave 266636 max 266636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266636 Ave neighs/atom = 66.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.629570801514, Press = -0.0889940230392816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15306.939 -15306.939 -15458.758 -15458.758 293.70301 293.70301 75006.593 75006.593 8.0916675 8.0916675 22000 -15306.412 -15306.412 -15458.62 -15458.62 294.45679 294.45679 74953.965 74953.965 420.65729 420.65729 Loop time of 29.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.954 ns/day, 8.125 hours/ns, 34.190 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.89 | 28.89 | 28.89 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078768 | 0.078768 | 0.078768 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26025 | 0.26025 | 0.26025 | 0.0 | 0.89 Other | | 0.01922 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266409 ave 266409 max 266409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266409 Ave neighs/atom = 66.6022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.536440607076, Press = 0.109094945675776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15306.412 -15306.412 -15458.62 -15458.62 294.45679 294.45679 74953.965 74953.965 420.65729 420.65729 23000 -15311.822 -15311.822 -15460.771 -15460.771 288.15232 288.15232 75012.212 75012.212 -204.88527 -204.88527 Loop time of 29.5461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.924 ns/day, 8.207 hours/ns, 33.845 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.205 | 29.205 | 29.205 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059189 | 0.059189 | 0.059189 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26233 | 0.26233 | 0.26233 | 0.0 | 0.89 Other | | 0.01939 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266594 ave 266594 max 266594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266594 Ave neighs/atom = 66.6485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.536569668305, Press = 0.384480865981026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15311.822 -15311.822 -15460.771 -15460.771 288.15232 288.15232 75012.212 75012.212 -204.88527 -204.88527 24000 -15306.154 -15306.154 -15459.148 -15459.148 295.97727 295.97727 75036.072 75036.072 -204.80402 -204.80402 Loop time of 27.9473 on 1 procs for 1000 steps with 4000 atoms Performance: 3.092 ns/day, 7.763 hours/ns, 35.782 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.607 | 27.607 | 27.607 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099575 | 0.099575 | 0.099575 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22123 | 0.22123 | 0.22123 | 0.0 | 0.79 Other | | 0.01965 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5902 ave 5902 max 5902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266587 ave 266587 max 266587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266587 Ave neighs/atom = 66.6467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.436178522911, Press = 1.03889414254808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15306.154 -15306.154 -15459.148 -15459.148 295.97727 295.97727 75036.072 75036.072 -204.80402 -204.80402 25000 -15305.535 -15305.535 -15458.545 -15458.545 296.00907 296.00907 74993.713 74993.713 251.81555 251.81555 Loop time of 26.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 3.201 ns/day, 7.499 hours/ns, 37.043 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.696 | 26.696 | 26.696 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059028 | 0.059028 | 0.059028 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22124 | 0.22124 | 0.22124 | 0.0 | 0.82 Other | | 0.01949 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266453 ave 266453 max 266453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266453 Ave neighs/atom = 66.6132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.388428735862, Press = 1.87533666323413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15305.535 -15305.535 -15458.545 -15458.545 296.00907 296.00907 74993.713 74993.713 251.81555 251.81555 26000 -15310.038 -15310.038 -15460.018 -15460.018 290.14734 290.14734 74906.66 74906.66 877.33156 877.33156 Loop time of 34.0183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.450 hours/ns, 29.396 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.584 | 33.584 | 33.584 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26499 | 0.26499 | 0.26499 | 0.0 | 0.78 Other | | 0.03957 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266438 ave 266438 max 266438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266438 Ave neighs/atom = 66.6095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.40641139282, Press = 1.4013870842816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15310.038 -15310.038 -15460.018 -15460.018 290.14734 290.14734 74906.66 74906.66 877.33156 877.33156 27000 -15312.026 -15312.026 -15462.38 -15462.38 290.87029 290.87029 74916.607 74916.607 383.02963 383.02963 Loop time of 38.2156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.615 hours/ns, 26.167 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.687 | 37.687 | 37.687 | 0.0 | 98.62 Neigh | 0.0075769 | 0.0075769 | 0.0075769 | 0.0 | 0.02 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2914 | 0.2914 | 0.2914 | 0.0 | 0.76 Other | | 0.07971 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266548 ave 266548 max 266548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266548 Ave neighs/atom = 66.637 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.405559262449, Press = 1.0016904806553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15312.026 -15312.026 -15462.38 -15462.38 290.87029 290.87029 74916.607 74916.607 383.02963 383.02963 28000 -15310.421 -15310.421 -15462.643 -15462.643 294.4851 294.4851 74899.867 74899.867 540.37412 540.37412 Loop time of 35.4526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.207 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.92 | 34.92 | 34.92 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08909 | 0.08909 | 0.08909 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36169 | 0.36169 | 0.36169 | 0.0 | 1.02 Other | | 0.08206 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266738 ave 266738 max 266738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266738 Ave neighs/atom = 66.6845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488510091793, Press = -0.0678816054629671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15310.421 -15310.421 -15462.643 -15462.643 294.4851 294.4851 74899.867 74899.867 540.37412 540.37412 29000 -15307.969 -15307.969 -15459.118 -15459.118 292.40758 292.40758 75065.741 75065.741 -480.06653 -480.06653 Loop time of 33.136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.204 hours/ns, 30.179 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.716 | 32.716 | 32.716 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04132 | 0.04132 | 0.04132 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31888 | 0.31888 | 0.31888 | 0.0 | 0.96 Other | | 0.05955 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266722 ave 266722 max 266722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266722 Ave neighs/atom = 66.6805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.437200335599, Press = 1.10425243740904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15307.969 -15307.969 -15459.118 -15459.118 292.40758 292.40758 75065.741 75065.741 -480.06653 -480.06653 30000 -15311.005 -15311.005 -15459.773 -15459.773 287.80106 287.80106 74955.882 74955.882 231.59512 231.59512 Loop time of 34.2311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.509 hours/ns, 29.213 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.85 | 33.85 | 33.85 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06909 | 0.06909 | 0.06909 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27164 | 0.27164 | 0.27164 | 0.0 | 0.79 Other | | 0.03984 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266433 ave 266433 max 266433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266433 Ave neighs/atom = 66.6082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465945831964, Press = 0.549943945978323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15311.005 -15311.005 -15459.773 -15459.773 287.80106 287.80106 74955.882 74955.882 231.59512 231.59512 31000 -15308.702 -15308.702 -15462.669 -15462.669 297.85922 297.85922 74980.087 74980.087 -114.05921 -114.05921 Loop time of 32.4303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.664 ns/day, 9.008 hours/ns, 30.835 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.96 | 31.96 | 31.96 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32191 | 0.32191 | 0.32191 | 0.0 | 0.99 Other | | 0.02959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5875 ave 5875 max 5875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266544 ave 266544 max 266544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266544 Ave neighs/atom = 66.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438505309078, Press = 0.516236920813697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15308.702 -15308.702 -15462.669 -15462.669 297.85922 297.85922 74980.087 74980.087 -114.05921 -114.05921 32000 -15310.07 -15310.07 -15457 -15457 284.24671 284.24671 74935.243 74935.243 694.99581 694.99581 Loop time of 34.1292 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.480 hours/ns, 29.300 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.686 | 33.686 | 33.686 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28639 | 0.28639 | 0.28639 | 0.0 | 0.84 Other | | 0.03921 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266695 ave 266695 max 266695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266695 Ave neighs/atom = 66.6737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.394296799728, Press = 0.172425831129311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15310.07 -15310.07 -15457 -15457 284.24671 284.24671 74935.243 74935.243 694.99581 694.99581 33000 -15303.429 -15303.429 -15456.253 -15456.253 295.64837 295.64837 74912.591 74912.591 1191.0159 1191.0159 Loop time of 35.0187 on 1 procs for 1000 steps with 4000 atoms Performance: 2.467 ns/day, 9.727 hours/ns, 28.556 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.493 | 34.493 | 34.493 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078892 | 0.078892 | 0.078892 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40663 | 0.40663 | 0.40663 | 0.0 | 1.16 Other | | 0.03972 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266540 ave 266540 max 266540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266540 Ave neighs/atom = 66.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.394673960466, Press = 0.465989234631867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15303.429 -15303.429 -15456.253 -15456.253 295.64837 295.64837 74912.591 74912.591 1191.0159 1191.0159 34000 -15301.751 -15301.751 -15455.885 -15455.885 298.18319 298.18319 74893.962 74893.962 1367.0299 1367.0299 Loop time of 34.825 on 1 procs for 1000 steps with 4000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.315 | 34.315 | 34.315 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098959 | 0.098959 | 0.098959 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37121 | 0.37121 | 0.37121 | 0.0 | 1.07 Other | | 0.0393 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266549 ave 266549 max 266549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266549 Ave neighs/atom = 66.6372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410602023946, Press = -0.695760983720422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15301.751 -15301.751 -15455.885 -15455.885 298.18319 298.18319 74893.962 74893.962 1367.0299 1367.0299 35000 -15308.88 -15308.88 -15460.6 -15460.6 293.51284 293.51284 74926.459 74926.459 608.36505 608.36505 Loop time of 32.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 2.675 ns/day, 8.971 hours/ns, 30.963 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.735 | 31.735 | 31.735 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079288 | 0.079288 | 0.079288 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42303 | 0.42303 | 0.42303 | 0.0 | 1.31 Other | | 0.05965 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5885 ave 5885 max 5885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266628 ave 266628 max 266628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266628 Ave neighs/atom = 66.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.440418637623, Press = -0.622942222021956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15308.88 -15308.88 -15460.6 -15460.6 293.51284 293.51284 74926.459 74926.459 608.36505 608.36505 36000 -15303.309 -15303.309 -15456.882 -15456.882 297.09639 297.09639 75028.208 75028.208 88.721201 88.721201 Loop time of 32.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.893 hours/ns, 31.236 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.44 | 31.44 | 31.44 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36574 | 0.36574 | 0.36574 | 0.0 | 1.14 Other | | 0.04959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266700 ave 266700 max 266700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266700 Ave neighs/atom = 66.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428002735205, Press = 0.716449894299618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15303.309 -15303.309 -15456.882 -15456.882 297.09639 297.09639 75028.208 75028.208 88.721201 88.721201 37000 -15310.27 -15310.27 -15462.702 -15462.702 294.89075 294.89075 74964.021 74964.021 -33.363314 -33.363314 Loop time of 32.1702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.936 hours/ns, 31.085 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.7 | 31.7 | 31.7 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33137 | 0.33137 | 0.33137 | 0.0 | 1.03 Other | | 0.01935 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266385 ave 266385 max 266385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266385 Ave neighs/atom = 66.5962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449393923948, Press = 0.306852139422441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15310.27 -15310.27 -15462.702 -15462.702 294.89075 294.89075 74964.021 74964.021 -33.363314 -33.363314 38000 -15304.292 -15304.292 -15458.099 -15458.099 297.55104 297.55104 75008.989 75008.989 -6.7239645 -6.7239645 Loop time of 32.3961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.667 ns/day, 8.999 hours/ns, 30.868 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.013 | 32.013 | 32.013 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039127 | 0.039127 | 0.039127 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28243 | 0.28243 | 0.28243 | 0.0 | 0.87 Other | | 0.06113 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266639 ave 266639 max 266639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266639 Ave neighs/atom = 66.6598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411456216568, Press = 0.153835620190399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15304.292 -15304.292 -15458.099 -15458.099 297.55104 297.55104 75008.989 75008.989 -6.7239645 -6.7239645 39000 -15303.715 -15303.715 -15457.605 -15457.605 297.71159 297.71159 74995.304 74995.304 392.15892 392.15892 Loop time of 32.3447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.985 hours/ns, 30.917 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.804 | 31.804 | 31.804 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059545 | 0.059545 | 0.059545 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44121 | 0.44121 | 0.44121 | 0.0 | 1.36 Other | | 0.03945 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266433 ave 266433 max 266433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266433 Ave neighs/atom = 66.6082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402324325625, Press = -0.482697249873364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15303.715 -15303.715 -15457.605 -15457.605 297.71159 297.71159 74995.304 74995.304 392.15892 392.15892 40000 -15306.702 -15306.702 -15461.724 -15461.724 299.90021 299.90021 74858.111 74858.111 1101.734 1101.734 Loop time of 32.1793 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.939 hours/ns, 31.076 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.789 | 31.789 | 31.789 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058782 | 0.058782 | 0.058782 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31225 | 0.31225 | 0.31225 | 0.0 | 0.97 Other | | 0.01938 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266303 ave 266303 max 266303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266303 Ave neighs/atom = 66.5757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.385205452135, Press = -0.390518894390328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15306.702 -15306.702 -15461.724 -15461.724 299.90021 299.90021 74858.111 74858.111 1101.734 1101.734 41000 -15304.458 -15304.458 -15457.926 -15457.926 296.89336 296.89336 74955.628 74955.628 544.65381 544.65381 Loop time of 32.5206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.033 hours/ns, 30.750 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.09 | 32.09 | 32.09 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059085 | 0.059085 | 0.059085 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35207 | 0.35207 | 0.35207 | 0.0 | 1.08 Other | | 0.01945 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266820 ave 266820 max 266820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266820 Ave neighs/atom = 66.705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37433806408, Press = -0.444127371540098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15304.458 -15304.458 -15457.926 -15457.926 296.89336 296.89336 74955.628 74955.628 544.65381 544.65381 42000 -15310.972 -15310.972 -15460.693 -15460.693 289.64568 289.64568 75006.834 75006.834 -217.90924 -217.90924 Loop time of 32.3528 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.987 hours/ns, 30.909 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.891 | 31.891 | 31.891 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079479 | 0.079479 | 0.079479 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34253 | 0.34253 | 0.34253 | 0.0 | 1.06 Other | | 0.03962 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266556 ave 266556 max 266556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266556 Ave neighs/atom = 66.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363026544559, Press = -0.197212554415174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15310.972 -15310.972 -15460.693 -15460.693 289.64568 289.64568 75006.834 75006.834 -217.90924 -217.90924 43000 -15311.382 -15311.382 -15462.252 -15462.252 291.86828 291.86828 75026.705 75026.705 -443.63259 -443.63259 Loop time of 32.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.675 ns/day, 8.973 hours/ns, 30.956 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.934 | 31.934 | 31.934 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059103 | 0.059103 | 0.059103 | 0.0 | 0.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27092 | 0.27092 | 0.27092 | 0.0 | 0.84 Other | | 0.03921 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266535 ave 266535 max 266535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266535 Ave neighs/atom = 66.6338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.35062752629, Press = 0.136994527230067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15311.382 -15311.382 -15462.252 -15462.252 291.86828 291.86828 75026.705 75026.705 -443.63259 -443.63259 44000 -15305.39 -15305.39 -15459.154 -15459.154 297.46795 297.46795 74945.351 74945.351 676.83188 676.83188 Loop time of 32.1524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.931 hours/ns, 31.102 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.673 | 31.673 | 31.673 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099161 | 0.099161 | 0.099161 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32109 | 0.32109 | 0.32109 | 0.0 | 1.00 Other | | 0.0593 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266589 ave 266589 max 266589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266589 Ave neighs/atom = 66.6472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.352280317475, Press = 0.899711387134495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15305.39 -15305.39 -15459.154 -15459.154 297.46795 297.46795 74945.351 74945.351 676.83188 676.83188 45000 -15307.995 -15307.995 -15460.434 -15460.434 294.90338 294.90338 74898.285 74898.285 890.62212 890.62212 Loop time of 32.2684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.678 ns/day, 8.963 hours/ns, 30.990 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.929 | 31.929 | 31.929 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099248 | 0.099248 | 0.099248 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22093 | 0.22093 | 0.22093 | 0.0 | 0.68 Other | | 0.01931 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266703 ave 266703 max 266703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266703 Ave neighs/atom = 66.6757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.341663439477, Press = 0.718834802778928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15307.995 -15307.995 -15460.434 -15460.434 294.90338 294.90338 74898.285 74898.285 890.62212 890.62212 46000 -15307.391 -15307.391 -15460.941 -15460.941 297.05278 297.05278 74889.436 74889.436 945.50461 945.50461 Loop time of 31.9907 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.886 hours/ns, 31.259 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.581 | 31.581 | 31.581 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058926 | 0.058926 | 0.058926 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31157 | 0.31157 | 0.31157 | 0.0 | 0.97 Other | | 0.03953 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266670 ave 266670 max 266670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266670 Ave neighs/atom = 66.6675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324410300278, Press = 0.586829626921471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15307.391 -15307.391 -15460.941 -15460.941 297.05278 297.05278 74889.436 74889.436 945.50461 945.50461 47000 -15312.644 -15312.644 -15462.468 -15462.468 289.84407 289.84407 74968.436 74968.436 54.514749 54.514749 Loop time of 32.1859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.684 ns/day, 8.941 hours/ns, 31.069 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.847 | 31.847 | 31.847 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099126 | 0.099126 | 0.099126 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22066 | 0.22066 | 0.22066 | 0.0 | 0.69 Other | | 0.01926 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266742 ave 266742 max 266742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266742 Ave neighs/atom = 66.6855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.332366629132, Press = 0.776557620112178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15312.644 -15312.644 -15462.468 -15462.468 289.84407 289.84407 74968.436 74968.436 54.514749 54.514749 48000 -15307.812 -15307.812 -15461.29 -15461.29 296.91406 296.91406 74920.641 74920.641 607.9892 607.9892 Loop time of 32.1432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.929 hours/ns, 31.111 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.744 | 31.744 | 31.744 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099221 | 0.099221 | 0.099221 | 0.0 | 0.31 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.26094 | 0.26094 | 0.26094 | 0.0 | 0.81 Other | | 0.03931 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5894 ave 5894 max 5894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266685 ave 266685 max 266685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266685 Ave neighs/atom = 66.6713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324093922966, Press = 0.986992981022008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15307.812 -15307.812 -15461.29 -15461.29 296.91406 296.91406 74920.641 74920.641 607.9892 607.9892 49000 -15302.353 -15302.353 -15455.675 -15455.675 296.61229 296.61229 74993.973 74993.973 464.79374 464.79374 Loop time of 32.106 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.918 hours/ns, 31.147 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.746 | 31.746 | 31.746 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059166 | 0.059166 | 0.059166 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22185 | 0.22185 | 0.22185 | 0.0 | 0.69 Other | | 0.07933 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266761 ave 266761 max 266761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266761 Ave neighs/atom = 66.6903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 74998.7351883464 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0