# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000348806 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 29.57051 29.57051 -111.62382 -111.62382 273.15 273.15 79482.639 79482.639 1897.4229 1897.4229 1000 118.94469 118.94469 -22.013029 -22.013029 272.69226 272.69226 116520.53 116520.53 3775.1089 3775.1089 Loop time of 12.4715 on 1 procs for 1000 steps with 4000 atoms Performance: 6.928 ns/day, 3.464 hours/ns, 80.183 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.915 | 11.915 | 11.915 | 0.0 | 95.54 Neigh | 0.34578 | 0.34578 | 0.34578 | 0.0 | 2.77 Comm | 0.048446 | 0.048446 | 0.048446 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 1.16 Other | | 0.01726 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7399 ave 7399 max 7399 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: 601756 ave 601756 max 601756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601756 Ave neighs/atom = 150.439 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 118.94469 118.94469 -22.013029 -22.013029 272.69226 272.69226 116520.53 116520.53 3775.1089 3775.1089 2000 119.39526 119.39526 -21.357795 -21.357795 272.29632 272.29632 158432.82 158432.82 1873.4075 1873.4075 Loop time of 8.91491 on 1 procs for 1000 steps with 4000 atoms Performance: 9.692 ns/day, 2.476 hours/ns, 112.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4174 | 8.4174 | 8.4174 | 0.0 | 94.42 Neigh | 0.29452 | 0.29452 | 0.29452 | 0.0 | 3.30 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1433 | 0.1433 | 0.1433 | 0.0 | 1.61 Other | | 0.01653 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6502 ave 6502 max 6502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442188 ave 442188 max 442188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442188 Ave neighs/atom = 110.547 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 119.39526 119.39526 -21.357795 -21.357795 272.29632 272.29632 158432.82 158432.82 1873.4075 1873.4075 3000 122.99369 122.99369 -17.496147 -17.496147 271.78712 271.78712 203605.61 203605.61 1194.3388 1194.3388 Loop time of 6.69412 on 1 procs for 1000 steps with 4000 atoms Performance: 12.907 ns/day, 1.859 hours/ns, 149.385 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2769 | 6.2769 | 6.2769 | 0.0 | 93.77 Neigh | 0.22172 | 0.22172 | 0.22172 | 0.0 | 3.31 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14153 | 0.14153 | 0.14153 | 0.0 | 2.11 Other | | 0.01573 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344174 ave 344174 max 344174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344174 Ave neighs/atom = 86.0435 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 122.99369 122.99369 -17.496147 -17.496147 271.78712 271.78712 203605.61 203605.61 1194.3388 1194.3388 4000 126.51546 126.51546 -14.000338 -14.000338 271.83734 271.83734 254660.41 254660.41 859.83943 859.83943 Loop time of 5.27697 on 1 procs for 1000 steps with 4000 atoms Performance: 16.373 ns/day, 1.466 hours/ns, 189.503 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.903 | 4.903 | 4.903 | 0.0 | 92.91 Neigh | 0.18548 | 0.18548 | 0.18548 | 0.0 | 3.51 Comm | 0.034377 | 0.034377 | 0.034377 | 0.0 | 0.65 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13903 | 0.13903 | 0.13903 | 0.0 | 2.63 Other | | 0.01508 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5283 ave 5283 max 5283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275528 ave 275528 max 275528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275528 Ave neighs/atom = 68.882 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 126.51546 126.51546 -14.000338 -14.000338 271.83734 271.83734 254660.41 254660.41 859.83943 859.83943 5000 126.98908 126.98908 -12.209524 -12.209524 269.28913 269.28913 313556.8 313556.8 615.35181 615.35181 Loop time of 4.44247 on 1 procs for 1000 steps with 4000 atoms Performance: 19.449 ns/day, 1.234 hours/ns, 225.100 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0867 | 4.0867 | 4.0867 | 0.0 | 91.99 Neigh | 0.16872 | 0.16872 | 0.16872 | 0.0 | 3.80 Comm | 0.031593 | 0.031593 | 0.031593 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14081 | 0.14081 | 0.14081 | 0.0 | 3.17 Other | | 0.01466 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222030 ave 222030 max 222030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222030 Ave neighs/atom = 55.5075 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.845005936257, Press = 624.576951556007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 126.98908 126.98908 -12.209524 -12.209524 269.28913 269.28913 313556.8 313556.8 615.35181 615.35181 6000 128.56175 128.56175 -9.9701238 -9.9701238 267.99931 267.99931 381968.62 381968.62 485.07928 485.07928 Loop time of 3.69262 on 1 procs for 1000 steps with 4000 atoms Performance: 23.398 ns/day, 1.026 hours/ns, 270.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3545 | 3.3545 | 3.3545 | 0.0 | 90.84 Neigh | 0.15217 | 0.15217 | 0.15217 | 0.0 | 4.12 Comm | 0.029199 | 0.029199 | 0.029199 | 0.0 | 0.79 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1423 | 0.1423 | 0.1423 | 0.0 | 3.85 Other | | 0.01442 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182352 ave 182352 max 182352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182352 Ave neighs/atom = 45.588 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.637320348223, Press = 571.817511779208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 128.56175 128.56175 -9.9701238 -9.9701238 267.99931 267.99931 381968.62 381968.62 485.07928 485.07928 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 Loop time of 2.88896 on 1 procs for 1000 steps with 4000 atoms Performance: 29.907 ns/day, 0.802 hours/ns, 346.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5901 | 2.5901 | 2.5901 | 0.0 | 89.66 Neigh | 0.1247 | 0.1247 | 0.1247 | 0.0 | 4.32 Comm | 0.026387 | 0.026387 | 0.026387 | 0.0 | 0.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1347 | 0.1347 | 0.1347 | 0.0 | 4.66 Other | | 0.01301 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4215 ave 4215 max 4215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151266 ave 151266 max 151266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151266 Ave neighs/atom = 37.8165 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.659443953584, Press = 511.057497644628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 Loop time of 2.73955 on 1 procs for 1000 steps with 4000 atoms Performance: 31.538 ns/day, 0.761 hours/ns, 365.023 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4206 | 2.4206 | 2.4206 | 0.0 | 88.36 Neigh | 0.13264 | 0.13264 | 0.13264 | 0.0 | 4.84 Comm | 0.026918 | 0.026918 | 0.026918 | 0.0 | 0.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14516 | 0.14516 | 0.14516 | 0.0 | 5.30 Other | | 0.01421 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3864 ave 3864 max 3864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125262 ave 125262 max 125262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125262 Ave neighs/atom = 31.3155 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.853745928131, Press = 459.751313256106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 Loop time of 2.24959 on 1 procs for 1000 steps with 4000 atoms Performance: 38.407 ns/day, 0.625 hours/ns, 444.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9554 | 1.9554 | 1.9554 | 0.0 | 86.92 Neigh | 0.1176 | 0.1176 | 0.1176 | 0.0 | 5.23 Comm | 0.024175 | 0.024175 | 0.024175 | 0.0 | 1.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13941 | 0.13941 | 0.13941 | 0.0 | 6.20 Other | | 0.01301 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104688 ave 104688 max 104688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104688 Ave neighs/atom = 26.172 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.979210147505, Press = 417.179632674768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 Loop time of 1.87305 on 1 procs for 1000 steps with 4000 atoms Performance: 46.128 ns/day, 0.520 hours/ns, 533.888 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 85.58 Neigh | 0.10051 | 0.10051 | 0.10051 | 0.0 | 5.37 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 1.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13504 | 0.13504 | 0.13504 | 0.0 | 7.21 Other | | 0.01248 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87886 ave 87886 max 87886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87886 Ave neighs/atom = 21.9715 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.011246042723, Press = 381.023086711194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 Loop time of 1.70796 on 1 procs for 1000 steps with 4000 atoms Performance: 50.587 ns/day, 0.474 hours/ns, 585.493 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4328 | 1.4328 | 1.4328 | 0.0 | 83.89 Neigh | 0.10009 | 0.10009 | 0.10009 | 0.0 | 5.86 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 1.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14074 | 0.14074 | 0.14074 | 0.0 | 8.24 Other | | 0.01284 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73730 ave 73730 max 73730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73730 Ave neighs/atom = 18.4325 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.01622193806, Press = 349.865803850443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 Loop time of 1.38884 on 1 procs for 1000 steps with 4000 atoms Performance: 62.210 ns/day, 0.386 hours/ns, 720.025 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 82.15 Neigh | 0.084386 | 0.084386 | 0.084386 | 0.0 | 6.08 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 1.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13278 | 0.13278 | 0.13278 | 0.0 | 9.56 Other | | 0.01153 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2879 ave 2879 max 2879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62250 ave 62250 max 62250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62250 Ave neighs/atom = 15.5625 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965295291028, Press = 322.788140109935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 13000 134.54555 134.54555 -3.0934923 -3.0934923 266.27206 266.27206 1327262.5 1327262.5 115.64677 115.64677 Loop time of 1.31883 on 1 procs for 1000 steps with 4000 atoms Performance: 65.512 ns/day, 0.366 hours/ns, 758.246 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0665 | 1.0665 | 1.0665 | 0.0 | 80.87 Neigh | 0.080631 | 0.080631 | 0.080631 | 0.0 | 6.11 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 1.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14006 | 0.14006 | 0.14006 | 0.0 | 10.62 Other | | 0.01246 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53254 ave 53254 max 53254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53254 Ave neighs/atom = 13.3135 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.716570299568, Press = 299.072751637535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 134.54555 134.54555 -3.0934923 -3.0934923 266.27206 266.27206 1327262.5 1327262.5 115.64677 115.64677 14000 138.91378 138.91378 -2.2941037 -2.2941037 273.17623 273.17623 1570059.7 1570059.7 101.35844 101.35844 Loop time of 1.15511 on 1 procs for 1000 steps with 4000 atoms Performance: 74.798 ns/day, 0.321 hours/ns, 865.720 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91399 | 0.91399 | 0.91399 | 0.0 | 79.13 Neigh | 0.073877 | 0.073877 | 0.073877 | 0.0 | 6.40 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 1.56 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.1373 | 0.1373 | 0.1373 | 0.0 | 11.89 Other | | 0.01191 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44840 ave 44840 max 44840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44840 Ave neighs/atom = 11.21 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.786870405696, Press = 278.30824917467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.91378 138.91378 -2.2941037 -2.2941037 273.17623 273.17623 1570059.7 1570059.7 101.35844 101.35844 15000 137.12785 137.12785 -2.0911443 -2.0911443 269.32858 269.32858 1855649.6 1855649.6 83.474975 83.474975 Loop time of 0.959465 on 1 procs for 1000 steps with 4000 atoms Performance: 90.050 ns/day, 0.267 hours/ns, 1042.247 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73705 | 0.73705 | 0.73705 | 0.0 | 76.82 Neigh | 0.064962 | 0.064962 | 0.064962 | 0.0 | 6.77 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 1.70 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 13.59 Other | | 0.01072 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2346 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 9.3565 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851799853245, Press = 259.922422771045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 137.12785 137.12785 -2.0911443 -2.0911443 269.32858 269.32858 1855649.6 1855649.6 83.474975 83.474975 16000 138.84109 138.84109 -1.5641371 -1.5641371 271.62343 271.62343 2191004 2191004 71.38616 71.38616 Loop time of 0.812436 on 1 procs for 1000 steps with 4000 atoms Performance: 106.347 ns/day, 0.226 hours/ns, 1230.866 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60452 | 0.60452 | 0.60452 | 0.0 | 74.41 Neigh | 0.05883 | 0.05883 | 0.05883 | 0.0 | 7.24 Comm | 0.014781 | 0.014781 | 0.014781 | 0.0 | 1.82 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12451 | 0.12451 | 0.12451 | 0.0 | 15.33 Other | | 0.009776 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31674 ave 31674 max 31674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31674 Ave neighs/atom = 7.9185 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874822343278, Press = 243.543704903911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 138.84109 138.84109 -1.5641371 -1.5641371 271.62343 271.62343 2191004 2191004 71.38616 71.38616 17000 138.3487 138.3487 -1.4156004 -1.4156004 270.38351 270.38351 2581971.9 2581971.9 60.053451 60.053451 Loop time of 0.817251 on 1 procs for 1000 steps with 4000 atoms Performance: 105.720 ns/day, 0.227 hours/ns, 1223.614 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59721 | 0.59721 | 0.59721 | 0.0 | 73.08 Neigh | 0.059952 | 0.059952 | 0.059952 | 0.0 | 7.34 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 1.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13395 | 0.13395 | 0.13395 | 0.0 | 16.39 Other | | 0.01096 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2059 ave 2059 max 2059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26908 ave 26908 max 26908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26908 Ave neighs/atom = 6.727 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810706743541, Press = 228.803330768563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 138.3487 138.3487 -1.4156004 -1.4156004 270.38351 270.38351 2581971.9 2581971.9 60.053451 60.053451 18000 139.09109 139.09109 -1.4745838 -1.4745838 271.93382 271.93382 3041190.9 3041190.9 50.264264 50.264264 Loop time of 0.779013 on 1 procs for 1000 steps with 4000 atoms Performance: 110.910 ns/day, 0.216 hours/ns, 1283.676 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56314 | 0.56314 | 0.56314 | 0.0 | 72.29 Neigh | 0.051811 | 0.051811 | 0.051811 | 0.0 | 6.65 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 1.92 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.13774 | 0.13774 | 0.13774 | 0.0 | 17.68 Other | | 0.01136 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1955 ave 1955 max 1955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22704 ave 22704 max 22704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22704 Ave neighs/atom = 5.676 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817453642869, Press = 215.556542073393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 139.09109 139.09109 -1.4745838 -1.4745838 271.93382 271.93382 3041190.9 3041190.9 50.264264 50.264264 19000 139.8391 139.8391 -0.7671856 -0.7671856 272.0124 272.0124 3577742.2 3577742.2 43.436313 43.436313 Loop time of 0.642982 on 1 procs for 1000 steps with 4000 atoms Performance: 134.374 ns/day, 0.179 hours/ns, 1555.253 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.448 | 0.448 | 0.448 | 0.0 | 69.68 Neigh | 0.044123 | 0.044123 | 0.044123 | 0.0 | 6.86 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 2.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12749 | 0.12749 | 0.12749 | 0.0 | 19.83 Other | | 0.01009 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1833 ave 1833 max 1833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19410 Ave neighs/atom = 4.8525 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.843388757384, Press = 203.573952741896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 139.8391 139.8391 -0.7671856 -0.7671856 272.0124 272.0124 3577742.2 3577742.2 43.436313 43.436313 20000 140.48852 140.48852 -0.80165065 -0.80165065 273.33542 273.33542 4208234.1 4208234.1 36.810313 36.810313 Loop time of 0.720563 on 1 procs for 1000 steps with 4000 atoms Performance: 119.906 ns/day, 0.200 hours/ns, 1387.803 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49776 | 0.49776 | 0.49776 | 0.0 | 69.08 Neigh | 0.048418 | 0.048418 | 0.048418 | 0.0 | 6.72 Comm | 0.014611 | 0.014611 | 0.014611 | 0.0 | 2.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 20.48 Other | | 0.01221 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1712 ave 1712 max 1712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16600 ave 16600 max 16600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16600 Ave neighs/atom = 4.15 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.878978776391, Press = 192.717541982086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 140.48852 140.48852 -0.80165065 -0.80165065 273.33542 273.33542 4208234.1 4208234.1 36.810313 36.810313 21000 140.95614 140.95614 -0.72831555 -0.72831555 274.09819 274.09819 4945900.8 4945900.8 31.144408 31.144408 Loop time of 0.623856 on 1 procs for 1000 steps with 4000 atoms Performance: 138.493 ns/day, 0.173 hours/ns, 1602.934 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41746 | 0.41746 | 0.41746 | 0.0 | 66.92 Neigh | 0.043696 | 0.043696 | 0.043696 | 0.0 | 7.00 Comm | 0.013276 | 0.013276 | 0.013276 | 0.0 | 2.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13814 | 0.13814 | 0.13814 | 0.0 | 22.14 Other | | 0.01127 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1622 ave 1622 max 1622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 3.5375 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.893344338984, Press = 182.833936508813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.95614 140.95614 -0.72831555 -0.72831555 274.09819 274.09819 4945900.8 4945900.8 31.144408 31.144408 22000 141.00716 141.00716 -0.60507638 -0.60507638 273.95848 273.95848 5807481.6 5807481.6 26.406753 26.406753 Loop time of 0.643625 on 1 procs for 1000 steps with 4000 atoms Performance: 134.240 ns/day, 0.179 hours/ns, 1553.700 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42315 | 0.42315 | 0.42315 | 0.0 | 65.75 Neigh | 0.045981 | 0.045981 | 0.045981 | 0.0 | 7.14 Comm | 0.013691 | 0.013691 | 0.013691 | 0.0 | 2.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.14851 | 0.14851 | 0.14851 | 0.0 | 23.07 Other | | 0.01225 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1540 ave 1540 max 1540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12048 ave 12048 max 12048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12048 Ave neighs/atom = 3.012 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.783810742974, Press = 173.802984270619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 141.00716 141.00716 -0.60507638 -0.60507638 273.95848 273.95848 5807481.6 5807481.6 26.406753 26.406753 23000 141.12904 141.12904 -0.55901983 -0.55901983 274.10515 274.10515 6814029.3 6814029.3 22.454439 22.454439 Loop time of 0.588167 on 1 procs for 1000 steps with 4000 atoms Performance: 146.897 ns/day, 0.163 hours/ns, 1700.197 timesteps/s 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37508 | 0.37508 | 0.37508 | 0.0 | 63.77 Neigh | 0.043881 | 0.043881 | 0.043881 | 0.0 | 7.46 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 2.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14451 | 0.14451 | 0.14451 | 0.0 | 24.57 Other | | 0.01175 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1450 ave 1450 max 1450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10082 ave 10082 max 10082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10082 Ave neighs/atom = 2.5205 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758960216138, Press = 165.53247524789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 141.12904 141.12904 -0.55901983 -0.55901983 274.10515 274.10515 6814029.3 6814029.3 22.454439 22.454439 24000 142.77158 142.77158 -0.47714363 -0.47714363 277.12438 277.12438 7997265.6 7997265.6 19.375788 19.375788 Loop time of 0.500397 on 1 procs for 1000 steps with 4000 atoms Performance: 172.663 ns/day, 0.139 hours/ns, 1998.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3069 | 0.3069 | 0.3069 | 0.0 | 61.33 Neigh | 0.038611 | 0.038611 | 0.038611 | 0.0 | 7.72 Comm | 0.011307 | 0.011307 | 0.011307 | 0.0 | 2.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 26.66 Other | | 0.01016 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8732 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8732 Ave neighs/atom = 2.183 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776992339474, Press = 157.948013566152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 142.77158 142.77158 -0.47714363 -0.47714363 277.12438 277.12438 7997265.6 7997265.6 19.375788 19.375788 25000 139.93457 139.93457 -0.44314554 -0.44314554 271.57021 271.57021 9382288.3 9382288.3 16.048323 16.048323 Loop time of 0.484771 on 1 procs for 1000 steps with 4000 atoms Performance: 178.228 ns/day, 0.135 hours/ns, 2062.830 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28953 | 0.28953 | 0.28953 | 0.0 | 59.73 Neigh | 0.039817 | 0.039817 | 0.039817 | 0.0 | 8.21 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 2.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.13418 | 0.13418 | 0.13418 | 0.0 | 27.68 Other | | 0.01015 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7332 ave 7332 max 7332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7332 Ave neighs/atom = 1.833 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80413630019, Press = 150.964600951017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 139.93457 139.93457 -0.44314554 -0.44314554 271.57021 271.57021 9382288.3 9382288.3 16.048323 16.048323 26000 141.90806 141.90806 -0.386116 -0.386116 275.27774 275.27774 10999976 10999976 13.86136 13.86136 Loop time of 0.444216 on 1 procs for 1000 steps with 4000 atoms Performance: 194.500 ns/day, 0.123 hours/ns, 2251.157 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25867 | 0.25867 | 0.25867 | 0.0 | 58.23 Neigh | 0.034331 | 0.034331 | 0.034331 | 0.0 | 7.73 Comm | 0.010198 | 0.010198 | 0.010198 | 0.0 | 2.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.13113 | 0.13113 | 0.13113 | 0.0 | 29.52 Other | | 0.009866 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1190 ave 1190 max 1190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6336 ave 6336 max 6336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6336 Ave neighs/atom = 1.584 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.81404840861, Press = 144.519239559289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 141.90806 141.90806 -0.386116 -0.386116 275.27774 275.27774 10999976 10999976 13.86136 13.86136 27000 140.62805 140.62805 -0.12028527 -0.12028527 272.2872 272.2872 12894951 12894951 11.808057 11.808057 Loop time of 0.399418 on 1 procs for 1000 steps with 4000 atoms Performance: 216.315 ns/day, 0.111 hours/ns, 2503.644 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22339 | 0.22339 | 0.22339 | 0.0 | 55.93 Neigh | 0.033926 | 0.033926 | 0.033926 | 0.0 | 8.49 Comm | 0.0091503 | 0.0091503 | 0.0091503 | 0.0 | 2.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 31.05 Other | | 0.008885 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1118 ave 1118 max 1118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5392 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5392 Ave neighs/atom = 1.348 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.819082872165, Press = 138.557808096884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.62805 140.62805 -0.12028527 -0.12028527 272.2872 272.2872 12894951 12894951 11.808057 11.808057 28000 140.45568 140.45568 -0.23501296 -0.23501296 272.17569 272.17569 15108901 15108901 9.9799859 9.9799859 Loop time of 0.410221 on 1 procs for 1000 steps with 4000 atoms Performance: 210.618 ns/day, 0.114 hours/ns, 2437.710 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22574 | 0.22574 | 0.22574 | 0.0 | 55.03 Neigh | 0.035719 | 0.035719 | 0.035719 | 0.0 | 8.71 Comm | 0.009156 | 0.009156 | 0.009156 | 0.0 | 2.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.12999 | 0.12999 | 0.12999 | 0.0 | 31.69 Other | | 0.009588 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4736 Ave neighs/atom = 1.184 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833708202792, Press = 133.030498922869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 140.45568 140.45568 -0.23501296 -0.23501296 272.17569 272.17569 15108901 15108901 9.9799859 9.9799859 29000 142.85762 142.85762 -0.20717265 -0.20717265 276.76854 276.76854 17699466 17699466 8.6675144 8.6675144 Loop time of 0.391298 on 1 procs for 1000 steps with 4000 atoms Performance: 220.804 ns/day, 0.109 hours/ns, 2555.598 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21003 | 0.21003 | 0.21003 | 0.0 | 53.67 Neigh | 0.034977 | 0.034977 | 0.034977 | 0.0 | 8.94 Comm | 0.0088067 | 0.0088067 | 0.0088067 | 0.0 | 2.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 32.77 Other | | 0.009207 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1018 ave 1018 max 1018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3976 Ave neighs/atom = 0.994 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868733217435, Press = 127.896185072964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 142.85762 142.85762 -0.20717265 -0.20717265 276.76854 276.76854 17699466 17699466 8.6675144 8.6675144 30000 139.89953 139.89953 -0.2487382 -0.2487382 271.12632 271.12632 20715963 20715963 7.2236633 7.2236633 Loop time of 0.426413 on 1 procs for 1000 steps with 4000 atoms Performance: 202.620 ns/day, 0.118 hours/ns, 2345.144 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22835 | 0.22835 | 0.22835 | 0.0 | 53.55 Neigh | 0.03927 | 0.03927 | 0.03927 | 0.0 | 9.21 Comm | 0.0093155 | 0.0093155 | 0.0093155 | 0.0 | 2.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.13904 | 0.13904 | 0.13904 | 0.0 | 32.61 Other | | 0.01041 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3358 Ave neighs/atom = 0.8395 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.834575252149, Press = 123.114437607762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 139.89953 139.89953 -0.2487382 -0.2487382 271.12632 271.12632 20715963 20715963 7.2236633 7.2236633 31000 137.7911 137.7911 -0.10299752 -0.10299752 266.76547 266.76547 24240870 24240870 6.1089353 6.1089353 Loop time of 0.422073 on 1 procs for 1000 steps with 4000 atoms Performance: 204.704 ns/day, 0.117 hours/ns, 2369.258 timesteps/s 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22102 | 0.22102 | 0.22102 | 0.0 | 52.37 Neigh | 0.039302 | 0.039302 | 0.039302 | 0.0 | 9.31 Comm | 0.0090985 | 0.0090985 | 0.0090985 | 0.0 | 2.16 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 33.64 Other | | 0.01063 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2814 ave 2814 max 2814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2814 Ave neighs/atom = 0.7035 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810165431623, Press = 118.655496502755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 137.7911 137.7911 -0.10299752 -0.10299752 266.76547 266.76547 24240870 24240870 6.1089353 6.1089353 32000 140.79262 140.79262 -0.045072752 -0.045072752 272.46008 272.46008 28344650 28344650 5.3453764 5.3453764 Loop time of 0.434966 on 1 procs for 1000 steps with 4000 atoms Performance: 198.636 ns/day, 0.121 hours/ns, 2299.031 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22088 | 0.22088 | 0.22088 | 0.0 | 50.78 Neigh | 0.043356 | 0.043356 | 0.043356 | 0.0 | 9.97 Comm | 0.0094287 | 0.0094287 | 0.0094287 | 0.0 | 2.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.14996 | 0.14996 | 0.14996 | 0.0 | 34.48 Other | | 0.01132 | | | 2.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2402 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 0.6005 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.76501786926, Press = 114.489065484312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.79262 140.79262 -0.045072752 -0.045072752 272.46008 272.46008 28344650 28344650 5.3453764 5.3453764 33000 141.05131 141.05131 -0.12795849 -0.12795849 273.12087 273.12087 33157380 33157380 4.5533405 4.5533405 Loop time of 0.388977 on 1 procs for 1000 steps with 4000 atoms Performance: 222.121 ns/day, 0.108 hours/ns, 2570.846 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19153 | 0.19153 | 0.19153 | 0.0 | 49.24 Neigh | 0.042015 | 0.042015 | 0.042015 | 0.0 | 10.80 Comm | 0.0082059 | 0.0082059 | 0.0082059 | 0.0 | 2.11 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.13721 | 0.13721 | 0.13721 | 0.0 | 35.27 Other | | 0.01 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2148 Ave neighs/atom = 0.537 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.770614396839, Press = 110.590199564616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 141.05131 141.05131 -0.12795849 -0.12795849 273.12087 273.12087 33157380 33157380 4.5533405 4.5533405 34000 143.44429 143.44429 -0.1187201 -0.1187201 277.73239 277.73239 38786127 38786127 3.9598419 3.9598419 Loop time of 0.382704 on 1 procs for 1000 steps with 4000 atoms Performance: 225.762 ns/day, 0.106 hours/ns, 2612.987 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18324 | 0.18324 | 0.18324 | 0.0 | 47.88 Neigh | 0.044519 | 0.044519 | 0.044519 | 0.0 | 11.63 Comm | 0.0080814 | 0.0080814 | 0.0080814 | 0.0 | 2.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.13686 | 0.13686 | 0.13686 | 0.0 | 35.76 Other | | 0.009971 | | | 2.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1884 Ave neighs/atom = 0.471 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80208556171, Press = 106.935155924617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.418 | 8.418 | 8.418 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 143.44429 143.44429 -0.1187201 -0.1187201 277.73239 277.73239 38786127 38786127 3.9598419 3.9598419 35000 139.9348 139.9348 -0.1072096 -0.1072096 270.92077 270.92077 45350107 45350107 3.3006777 3.3006777 Loop time of 0.406798 on 1 procs for 1000 steps with 4000 atoms Performance: 212.390 ns/day, 0.113 hours/ns, 2458.223 timesteps/s 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19138 | 0.19138 | 0.19138 | 0.0 | 47.05 Neigh | 0.050576 | 0.050576 | 0.050576 | 0.0 | 12.43 Comm | 0.0084445 | 0.0084445 | 0.0084445 | 0.0 | 2.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.14575 | 0.14575 | 0.14575 | 0.0 | 35.83 Other | | 0.01061 | | | 2.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 689 ave 689 max 689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1618 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1618 Ave neighs/atom = 0.4045 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811731037003, Press = 103.50224758593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.9348 139.9348 -0.1072096 -0.1072096 270.92077 270.92077 45350107 45350107 3.3006777 3.3006777 36000 142.03132 142.03132 -0.080060396 -0.080060396 274.9241 274.9241 53023583 53023583 2.8627694 2.8627694 Loop time of 0.381782 on 1 procs for 1000 steps with 4000 atoms Performance: 226.307 ns/day, 0.106 hours/ns, 2619.297 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17393 | 0.17393 | 0.17393 | 0.0 | 45.56 Neigh | 0.050488 | 0.050488 | 0.050488 | 0.0 | 13.22 Comm | 0.0076687 | 0.0076687 | 0.0076687 | 0.0 | 2.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.13965 | 0.13965 | 0.13965 | 0.0 | 36.58 Other | | 0.01002 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 641 ave 641 max 641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1290 Ave neighs/atom = 0.3225 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.851186851566, Press = 100.27364748818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 142.03132 142.03132 -0.080060396 -0.080060396 274.9241 274.9241 53023583 53023583 2.8627694 2.8627694 37000 140.36852 140.36852 -0.099118235 -0.099118235 271.74418 271.74418 61943260 61943260 2.4231079 2.4231079 Loop time of 0.394736 on 1 procs for 1000 steps with 4000 atoms Performance: 218.880 ns/day, 0.110 hours/ns, 2533.338 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1745 | 0.1745 | 0.1745 | 0.0 | 44.21 Neigh | 0.055812 | 0.055812 | 0.055812 | 0.0 | 14.14 Comm | 0.007818 | 0.007818 | 0.007818 | 0.0 | 1.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.14603 | 0.14603 | 0.14603 | 0.0 | 36.99 Other | | 0.01055 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 0.27 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841303644285, Press = 97.2317534394269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 140.36852 140.36852 -0.099118235 -0.099118235 271.74418 271.74418 61943260 61943260 2.4231079 2.4231079 38000 140.2251 140.2251 -0.060359202 -0.060359202 271.39174 271.39174 72368135 72368135 2.0696062 2.0696062 Loop time of 0.386325 on 1 procs for 1000 steps with 4000 atoms Performance: 223.646 ns/day, 0.107 hours/ns, 2588.495 timesteps/s 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16567 | 0.16567 | 0.16567 | 0.0 | 42.88 Neigh | 0.06096 | 0.06096 | 0.06096 | 0.0 | 15.78 Comm | 0.0074708 | 0.0074708 | 0.0074708 | 0.0 | 1.93 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.1422 | 0.1422 | 0.1422 | 0.0 | 36.81 Other | | 0.01 | | | 2.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 589 ave 589 max 589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1006 Ave neighs/atom = 0.2515 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851792652, Press = 94.3624200077311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.776 | 9.776 | 9.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.2251 140.2251 -0.060359202 -0.060359202 271.39174 271.39174 72368135 72368135 2.0696062 2.0696062 39000 142.24748 142.24748 -0.012821028 -0.012821028 275.2122 275.2122 84494181 84494181 1.8008073 1.8008073 Loop time of 0.315071 on 1 procs for 1000 steps with 4000 atoms Performance: 274.224 ns/day, 0.088 hours/ns, 3173.887 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12816 | 0.12816 | 0.12816 | 0.0 | 40.68 Neigh | 0.051018 | 0.051018 | 0.051018 | 0.0 | 16.19 Comm | 0.0061107 | 0.0061107 | 0.0061107 | 0.0 | 1.94 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 38.68 Other | | 0.00789 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792 Ave neighs/atom = 0.198 Neighbor list builds = 44 Dangerous builds = 0 if "${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 84494180.8123142 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:01:10