# 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 ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458956 secs variable mass_converted equal 20.1797*${_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_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 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) = 7.004 | 7.004 | 7.004 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 32.6795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.078 hours/ns, 30.600 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.162 | 31.162 | 31.162 | 0.0 | 95.36 Neigh | 0.95347 | 0.95347 | 0.95347 | 0.0 | 2.92 Comm | 0.095734 | 0.095734 | 0.095734 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42851 | 0.42851 | 0.42851 | 0.0 | 1.31 Other | | 0.03958 | | | 0.12 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 118.94469 118.94469 -22.013029 -22.013029 272.69226 272.69226 116520.53 116520.53 3775.1089 3775.1089 2000 119.39526 119.39526 -21.357795 -21.357795 272.29632 272.29632 158432.82 158432.82 1873.4075 1873.4075 Loop time of 24.1418 on 1 procs for 1000 steps with 4000 atoms Performance: 3.579 ns/day, 6.706 hours/ns, 41.422 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.883 | 22.883 | 22.883 | 0.0 | 94.79 Neigh | 0.68428 | 0.68428 | 0.68428 | 0.0 | 2.83 Comm | 0.099531 | 0.099531 | 0.099531 | 0.0 | 0.41 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.39593 | 0.39593 | 0.39593 | 0.0 | 1.64 Other | | 0.07897 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6502 ave 6502 max 6502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442188 ave 442188 max 442188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442188 Ave neighs/atom = 110.547 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.009 | 7.009 | 7.009 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 119.39526 119.39526 -21.357795 -21.357795 272.29632 272.29632 158432.82 158432.82 1873.4075 1873.4075 3000 122.99369 122.99369 -17.496147 -17.496147 271.78712 271.78712 203605.61 203605.61 1194.3388 1194.3388 Loop time of 17.8984 on 1 procs for 1000 steps with 4000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.871 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.915 | 16.915 | 16.915 | 0.0 | 94.51 Neigh | 0.5765 | 0.5765 | 0.5765 | 0.0 | 3.22 Comm | 0.043492 | 0.043492 | 0.043492 | 0.0 | 0.24 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.30498 | 0.30498 | 0.30498 | 0.0 | 1.70 Other | | 0.0583 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344174 ave 344174 max 344174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344174 Ave neighs/atom = 86.0435 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.012 | 7.012 | 7.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 122.99369 122.99369 -17.496147 -17.496147 271.78712 271.78712 203605.61 203605.61 1194.3388 1194.3388 4000 126.51546 126.51546 -14.000338 -14.000338 271.83734 271.83734 254660.41 254660.41 859.83943 859.83943 Loop time of 15.1341 on 1 procs for 1000 steps with 4000 atoms Performance: 5.709 ns/day, 4.204 hours/ns, 66.076 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 93.14 Neigh | 0.44616 | 0.44616 | 0.44616 | 0.0 | 2.95 Comm | 0.1797 | 0.1797 | 0.1797 | 0.0 | 1.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33385 | 0.33385 | 0.33385 | 0.0 | 2.21 Other | | 0.078 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5283 ave 5283 max 5283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275528 ave 275528 max 275528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275528 Ave neighs/atom = 68.882 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.016 | 7.016 | 7.016 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 126.51546 126.51546 -14.000338 -14.000338 271.83734 271.83734 254660.41 254660.41 859.83943 859.83943 5000 126.98908 126.98908 -12.209524 -12.209524 269.28913 269.28913 313556.8 313556.8 615.35181 615.35181 Loop time of 12.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 6.954 ns/day, 3.451 hours/ns, 80.482 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.457 | 11.457 | 11.457 | 0.0 | 92.21 Neigh | 0.47992 | 0.47992 | 0.47992 | 0.0 | 3.86 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 0.94 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35361 | 0.35361 | 0.35361 | 0.0 | 2.85 Other | | 0.01737 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222030 ave 222030 max 222030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222030 Ave neighs/atom = 55.5075 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.845005936257, Press = 624.576951556007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.02 | 7.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 126.98908 126.98908 -12.209524 -12.209524 269.28913 269.28913 313556.8 313556.8 615.35181 615.35181 6000 128.56175 128.56175 -9.9701238 -9.9701238 267.99931 267.99931 381968.62 381968.62 485.07928 485.07928 Loop time of 10.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 8.545 ns/day, 2.809 hours/ns, 98.906 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2128 | 9.2128 | 9.2128 | 0.0 | 91.12 Neigh | 0.45774 | 0.45774 | 0.45774 | 0.0 | 4.53 Comm | 0.073766 | 0.073766 | 0.073766 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34911 | 0.34911 | 0.34911 | 0.0 | 3.45 Other | | 0.01716 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182352 ave 182352 max 182352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182352 Ave neighs/atom = 45.588 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.637320348223, Press = 571.817511779208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.024 | 7.024 | 7.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 128.56175 128.56175 -9.9701238 -9.9701238 267.99931 267.99931 381968.62 381968.62 485.07928 485.07928 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 Loop time of 7.987 on 1 procs for 1000 steps with 4000 atoms Performance: 10.818 ns/day, 2.219 hours/ns, 125.203 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9944 | 6.9944 | 6.9944 | 0.0 | 87.57 Neigh | 0.43895 | 0.43895 | 0.43895 | 0.0 | 5.50 Comm | 0.0914 | 0.0914 | 0.0914 | 0.0 | 1.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42562 | 0.42562 | 0.42562 | 0.0 | 5.33 Other | | 0.03657 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4215 ave 4215 max 4215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151266 ave 151266 max 151266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151266 Ave neighs/atom = 37.8165 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.659443953584, Press = 511.057497644628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 Loop time of 6.9838 on 1 procs for 1000 steps with 4000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.189 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1593 | 6.1593 | 6.1593 | 0.0 | 88.19 Neigh | 0.2558 | 0.2558 | 0.2558 | 0.0 | 3.66 Comm | 0.079753 | 0.079753 | 0.079753 | 0.0 | 1.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45323 | 0.45323 | 0.45323 | 0.0 | 6.49 Other | | 0.03567 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3864 ave 3864 max 3864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125262 ave 125262 max 125262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125262 Ave neighs/atom = 31.3155 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.853745928131, Press = 459.751313256106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.034 | 7.034 | 7.034 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 Loop time of 6.55285 on 1 procs for 1000 steps with 4000 atoms Performance: 13.185 ns/day, 1.820 hours/ns, 152.605 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6552 | 5.6552 | 5.6552 | 0.0 | 86.30 Neigh | 0.40533 | 0.40533 | 0.40533 | 0.0 | 6.19 Comm | 0.08848 | 0.08848 | 0.08848 | 0.0 | 1.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36775 | 0.36775 | 0.36775 | 0.0 | 5.61 Other | | 0.0361 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104688 ave 104688 max 104688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104688 Ave neighs/atom = 26.172 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.979210147505, Press = 417.179632674768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 Loop time of 5.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 15.714 ns/day, 1.527 hours/ns, 181.878 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7036 | 4.7036 | 4.7036 | 0.0 | 85.55 Neigh | 0.2642 | 0.2642 | 0.2642 | 0.0 | 4.81 Comm | 0.046368 | 0.046368 | 0.046368 | 0.0 | 0.84 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44791 | 0.44791 | 0.44791 | 0.0 | 8.15 Other | | 0.03609 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87886 ave 87886 max 87886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87886 Ave neighs/atom = 21.9715 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.011246042723, Press = 381.023086711194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 Loop time of 4.46513 on 1 procs for 1000 steps with 4000 atoms Performance: 19.350 ns/day, 1.240 hours/ns, 223.958 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8476 | 3.8476 | 3.8476 | 0.0 | 86.17 Neigh | 0.20931 | 0.20931 | 0.20931 | 0.0 | 4.69 Comm | 0.06468 | 0.06468 | 0.06468 | 0.0 | 1.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30806 | 0.30806 | 0.30806 | 0.0 | 6.90 Other | | 0.03542 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73730 ave 73730 max 73730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73730 Ave neighs/atom = 18.4325 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.01622193806, Press = 349.865803850443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.053 | 7.053 | 7.053 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 Loop time of 4.18503 on 1 procs for 1000 steps with 4000 atoms Performance: 20.645 ns/day, 1.163 hours/ns, 238.947 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5058 | 3.5058 | 3.5058 | 0.0 | 83.77 Neigh | 0.19829 | 0.19829 | 0.19829 | 0.0 | 4.74 Comm | 0.073467 | 0.073467 | 0.073467 | 0.0 | 1.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37198 | 0.37198 | 0.37198 | 0.0 | 8.89 Other | | 0.03542 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2879 ave 2879 max 2879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62250 ave 62250 max 62250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62250 Ave neighs/atom = 15.5625 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965295291028, Press = 322.788140109935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 13000 134.54555 134.54555 -3.0934923 -3.0934923 266.27206 266.27206 1327262.5 1327262.5 115.64677 115.64677 Loop time of 3.56653 on 1 procs for 1000 steps with 4000 atoms Performance: 24.225 ns/day, 0.991 hours/ns, 280.385 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.905 | 2.905 | 2.905 | 0.0 | 81.45 Neigh | 0.20932 | 0.20932 | 0.20932 | 0.0 | 5.87 Comm | 0.04202 | 0.04202 | 0.04202 | 0.0 | 1.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39513 | 0.39513 | 0.39513 | 0.0 | 11.08 Other | | 0.01498 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53254 ave 53254 max 53254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53254 Ave neighs/atom = 13.3135 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.716570299568, Press = 299.072751637535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 134.54555 134.54555 -3.0934923 -3.0934923 266.27206 266.27206 1327262.5 1327262.5 115.64677 115.64677 14000 138.91378 138.91378 -2.2941037 -2.2941037 273.17623 273.17623 1570059.7 1570059.7 101.35844 101.35844 Loop time of 3.24443 on 1 procs for 1000 steps with 4000 atoms Performance: 26.630 ns/day, 0.901 hours/ns, 308.220 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6003 | 2.6003 | 2.6003 | 0.0 | 80.15 Neigh | 0.16508 | 0.16508 | 0.16508 | 0.0 | 5.09 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 3.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3638 | 0.3638 | 0.3638 | 0.0 | 11.21 Other | | 0.01441 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44840 ave 44840 max 44840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44840 Ave neighs/atom = 11.21 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.786870405696, Press = 278.30824917467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.077 | 7.077 | 7.077 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.91378 138.91378 -2.2941037 -2.2941037 273.17623 273.17623 1570059.7 1570059.7 101.35844 101.35844 15000 137.12785 137.12785 -2.0911443 -2.0911443 269.32858 269.32858 1855649.6 1855649.6 83.474975 83.474975 Loop time of 2.77913 on 1 procs for 1000 steps with 4000 atoms Performance: 31.089 ns/day, 0.772 hours/ns, 359.824 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1995 | 2.1995 | 2.1995 | 0.0 | 79.14 Neigh | 0.13823 | 0.13823 | 0.13823 | 0.0 | 4.97 Comm | 0.080196 | 0.080196 | 0.080196 | 0.0 | 2.89 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32651 | 0.32651 | 0.32651 | 0.0 | 11.75 Other | | 0.0347 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2346 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 9.3565 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851799853245, Press = 259.922422771045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.097 | 7.097 | 7.097 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 137.12785 137.12785 -2.0911443 -2.0911443 269.32858 269.32858 1855649.6 1855649.6 83.474975 83.474975 16000 138.84109 138.84109 -1.5641371 -1.5641371 271.62343 271.62343 2191004 2191004 71.38616 71.38616 Loop time of 2.82153 on 1 procs for 1000 steps with 4000 atoms Performance: 30.622 ns/day, 0.784 hours/ns, 354.418 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2602 | 2.2602 | 2.2602 | 0.0 | 80.11 Neigh | 0.11573 | 0.11573 | 0.11573 | 0.0 | 4.10 Comm | 0.038745 | 0.038745 | 0.038745 | 0.0 | 1.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39304 | 0.39304 | 0.39304 | 0.0 | 13.93 Other | | 0.01376 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31674 ave 31674 max 31674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31674 Ave neighs/atom = 7.9185 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874822343278, Press = 243.543704903911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.107 | 7.107 | 7.107 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 138.84109 138.84109 -1.5641371 -1.5641371 271.62343 271.62343 2191004 2191004 71.38616 71.38616 17000 138.3487 138.3487 -1.4156004 -1.4156004 270.38351 270.38351 2581971.9 2581971.9 60.053451 60.053451 Loop time of 2.21608 on 1 procs for 1000 steps with 4000 atoms Performance: 38.988 ns/day, 0.616 hours/ns, 451.247 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.519 | 1.519 | 1.519 | 0.0 | 68.54 Neigh | 0.12804 | 0.12804 | 0.12804 | 0.0 | 5.78 Comm | 0.058427 | 0.058427 | 0.058427 | 0.0 | 2.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45631 | 0.45631 | 0.45631 | 0.0 | 20.59 Other | | 0.05427 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2059 ave 2059 max 2059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26908 ave 26908 max 26908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26908 Ave neighs/atom = 6.727 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810706743541, Press = 228.803330768563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.131 | 7.131 | 7.131 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 138.3487 138.3487 -1.4156004 -1.4156004 270.38351 270.38351 2581971.9 2581971.9 60.053451 60.053451 18000 139.09109 139.09109 -1.4745838 -1.4745838 271.93382 271.93382 3041190.9 3041190.9 50.264264 50.264264 Loop time of 2.25403 on 1 procs for 1000 steps with 4000 atoms Performance: 38.331 ns/day, 0.626 hours/ns, 443.649 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6109 | 1.6109 | 1.6109 | 0.0 | 71.47 Neigh | 0.23813 | 0.23813 | 0.23813 | 0.0 | 10.56 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 1.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29376 | 0.29376 | 0.29376 | 0.0 | 13.03 Other | | 0.07385 | | | 3.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1955 ave 1955 max 1955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22704 ave 22704 max 22704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22704 Ave neighs/atom = 5.676 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817453642869, Press = 215.556542073393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.144 | 7.144 | 7.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 139.09109 139.09109 -1.4745838 -1.4745838 271.93382 271.93382 3041190.9 3041190.9 50.264264 50.264264 19000 139.8391 139.8391 -0.7671856 -0.7671856 272.0124 272.0124 3577742.2 3577742.2 43.436313 43.436313 Loop time of 2.0058 on 1 procs for 1000 steps with 4000 atoms Performance: 43.075 ns/day, 0.557 hours/ns, 498.555 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 68.41 Neigh | 0.16461 | 0.16461 | 0.16461 | 0.0 | 8.21 Comm | 0.036976 | 0.036976 | 0.036976 | 0.0 | 1.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35749 | 0.35749 | 0.35749 | 0.0 | 17.82 Other | | 0.07442 | | | 3.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1833 ave 1833 max 1833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19410 Ave neighs/atom = 4.8525 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.843388757384, Press = 203.573952741896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.172 | 7.172 | 7.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 139.8391 139.8391 -0.7671856 -0.7671856 272.0124 272.0124 3577742.2 3577742.2 43.436313 43.436313 20000 140.48852 140.48852 -0.80165065 -0.80165065 273.33542 273.33542 4208234.1 4208234.1 36.810313 36.810313 Loop time of 2.28433 on 1 procs for 1000 steps with 4000 atoms Performance: 37.823 ns/day, 0.635 hours/ns, 437.765 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6355 | 1.6355 | 1.6355 | 0.0 | 71.60 Neigh | 0.14754 | 0.14754 | 0.14754 | 0.0 | 6.46 Comm | 0.035996 | 0.035996 | 0.035996 | 0.0 | 1.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45185 | 0.45185 | 0.45185 | 0.0 | 19.78 Other | | 0.01341 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1712 ave 1712 max 1712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16600 ave 16600 max 16600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16600 Ave neighs/atom = 4.15 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.878978776391, Press = 192.717541982086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.187 | 7.187 | 7.187 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 140.48852 140.48852 -0.80165065 -0.80165065 273.33542 273.33542 4208234.1 4208234.1 36.810313 36.810313 21000 140.95614 140.95614 -0.72831555 -0.72831555 274.09819 274.09819 4945900.8 4945900.8 31.144408 31.144408 Loop time of 1.50059 on 1 procs for 1000 steps with 4000 atoms Performance: 57.577 ns/day, 0.417 hours/ns, 666.404 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.094 | 1.094 | 1.094 | 0.0 | 72.90 Neigh | 0.098502 | 0.098502 | 0.098502 | 0.0 | 6.56 Comm | 0.034861 | 0.034861 | 0.034861 | 0.0 | 2.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26022 | 0.26022 | 0.26022 | 0.0 | 17.34 Other | | 0.01302 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1622 ave 1622 max 1622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 3.5375 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.893344338984, Press = 182.833936508813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.22 | 7.22 | 7.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.95614 140.95614 -0.72831555 -0.72831555 274.09819 274.09819 4945900.8 4945900.8 31.144408 31.144408 22000 141.00716 141.00716 -0.60507638 -0.60507638 273.95848 273.95848 5807481.6 5807481.6 26.406753 26.406753 Loop time of 1.70352 on 1 procs for 1000 steps with 4000 atoms Performance: 50.718 ns/day, 0.473 hours/ns, 587.019 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 66.51 Neigh | 0.10668 | 0.10668 | 0.10668 | 0.0 | 6.26 Comm | 0.035056 | 0.035056 | 0.035056 | 0.0 | 2.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37522 | 0.37522 | 0.37522 | 0.0 | 22.03 Other | | 0.0535 | | | 3.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1540 ave 1540 max 1540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12048 ave 12048 max 12048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12048 Ave neighs/atom = 3.012 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.783810742974, Press = 173.802984270619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.257 | 7.257 | 7.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 141.00716 141.00716 -0.60507638 -0.60507638 273.95848 273.95848 5807481.6 5807481.6 26.406753 26.406753 23000 141.12904 141.12904 -0.55901983 -0.55901983 274.10515 274.10515 6814029.3 6814029.3 22.454439 22.454439 Loop time of 1.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 59.615 ns/day, 0.403 hours/ns, 689.987 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87851 | 0.87851 | 0.87851 | 0.0 | 60.62 Neigh | 0.14673 | 0.14673 | 0.14673 | 0.0 | 10.12 Comm | 0.034397 | 0.034397 | 0.034397 | 0.0 | 2.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35594 | 0.35594 | 0.35594 | 0.0 | 24.56 Other | | 0.0337 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1450 ave 1450 max 1450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10082 ave 10082 max 10082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10082 Ave neighs/atom = 2.5205 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758960216138, Press = 165.53247524789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.297 | 7.297 | 7.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 141.12904 141.12904 -0.55901983 -0.55901983 274.10515 274.10515 6814029.3 6814029.3 22.454439 22.454439 24000 142.77158 142.77158 -0.47714363 -0.47714363 277.12438 277.12438 7997265.6 7997265.6 19.375788 19.375788 Loop time of 1.62057 on 1 procs for 1000 steps with 4000 atoms Performance: 53.314 ns/day, 0.450 hours/ns, 617.066 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97797 | 0.97797 | 0.97797 | 0.0 | 60.35 Neigh | 0.083954 | 0.083954 | 0.083954 | 0.0 | 5.18 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51229 | 0.51229 | 0.51229 | 0.0 | 31.61 Other | | 0.03271 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8732 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8732 Ave neighs/atom = 2.183 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776992339474, Press = 157.948013566152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.341 | 7.341 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 142.77158 142.77158 -0.47714363 -0.47714363 277.12438 277.12438 7997265.6 7997265.6 19.375788 19.375788 25000 139.93457 139.93457 -0.44314554 -0.44314554 271.57021 271.57021 9382288.3 9382288.3 16.048323 16.048323 Loop time of 1.47613 on 1 procs for 1000 steps with 4000 atoms Performance: 58.531 ns/day, 0.410 hours/ns, 677.446 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94461 | 0.94461 | 0.94461 | 0.0 | 63.99 Neigh | 0.08454 | 0.08454 | 0.08454 | 0.0 | 5.73 Comm | 0.012797 | 0.012797 | 0.012797 | 0.0 | 0.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4214 | 0.4214 | 0.4214 | 0.0 | 28.55 Other | | 0.01275 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7332 ave 7332 max 7332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7332 Ave neighs/atom = 1.833 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80413630019, Press = 150.964600951017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.39 | 7.39 | 7.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 139.93457 139.93457 -0.44314554 -0.44314554 271.57021 271.57021 9382288.3 9382288.3 16.048323 16.048323 26000 141.90806 141.90806 -0.386116 -0.386116 275.27774 275.27774 10999976 10999976 13.86136 13.86136 Loop time of 1.2695 on 1 procs for 1000 steps with 4000 atoms Performance: 68.059 ns/day, 0.353 hours/ns, 787.715 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84825 | 0.84825 | 0.84825 | 0.0 | 66.82 Neigh | 0.10192 | 0.10192 | 0.10192 | 0.0 | 8.03 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 0.97 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25392 | 0.25392 | 0.25392 | 0.0 | 20.00 Other | | 0.05308 | | | 4.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1190 ave 1190 max 1190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6336 ave 6336 max 6336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6336 Ave neighs/atom = 1.584 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.81404840861, Press = 144.519239559289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.442 | 7.442 | 7.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 141.90806 141.90806 -0.386116 -0.386116 275.27774 275.27774 10999976 10999976 13.86136 13.86136 27000 140.62805 140.62805 -0.12028527 -0.12028527 272.2872 272.2872 12894951 12894951 11.808057 11.808057 Loop time of 1.22461 on 1 procs for 1000 steps with 4000 atoms Performance: 70.553 ns/day, 0.340 hours/ns, 816.583 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66076 | 0.66076 | 0.66076 | 0.0 | 53.96 Neigh | 0.14509 | 0.14509 | 0.14509 | 0.0 | 11.85 Comm | 0.032103 | 0.032103 | 0.032103 | 0.0 | 2.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37376 | 0.37376 | 0.37376 | 0.0 | 30.52 Other | | 0.01287 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1118 ave 1118 max 1118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5392 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5392 Ave neighs/atom = 1.348 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.819082872165, Press = 138.557808096884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.53 | 7.53 | 7.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.62805 140.62805 -0.12028527 -0.12028527 272.2872 272.2872 12894951 12894951 11.808057 11.808057 28000 140.45568 140.45568 -0.23501296 -0.23501296 272.17569 272.17569 15108901 15108901 9.9799859 9.9799859 Loop time of 1.25498 on 1 procs for 1000 steps with 4000 atoms Performance: 68.846 ns/day, 0.349 hours/ns, 796.825 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75488 | 0.75488 | 0.75488 | 0.0 | 60.15 Neigh | 0.10195 | 0.10195 | 0.10195 | 0.0 | 8.12 Comm | 0.031364 | 0.031364 | 0.031364 | 0.0 | 2.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35412 | 0.35412 | 0.35412 | 0.0 | 28.22 Other | | 0.01264 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4736 Ave neighs/atom = 1.184 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.833708202792, Press = 133.030498922869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.594 | 7.594 | 7.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 140.45568 140.45568 -0.23501296 -0.23501296 272.17569 272.17569 15108901 15108901 9.9799859 9.9799859 29000 142.85762 142.85762 -0.20717265 -0.20717265 276.76854 276.76854 17699466 17699466 8.6675144 8.6675144 Loop time of 1.07879 on 1 procs for 1000 steps with 4000 atoms Performance: 80.090 ns/day, 0.300 hours/ns, 926.965 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62232 | 0.62232 | 0.62232 | 0.0 | 57.69 Neigh | 0.063606 | 0.063606 | 0.063606 | 0.0 | 5.90 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37004 | 0.37004 | 0.37004 | 0.0 | 34.30 Other | | 0.01208 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1018 ave 1018 max 1018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3976 Ave neighs/atom = 0.994 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868733217435, Press = 127.896185072964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.7 | 7.7 | 7.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 142.85762 142.85762 -0.20717265 -0.20717265 276.76854 276.76854 17699466 17699466 8.6675144 8.6675144 30000 139.89953 139.89953 -0.2487382 -0.2487382 271.12632 271.12632 20715963 20715963 7.2236633 7.2236633 Loop time of 1.20732 on 1 procs for 1000 steps with 4000 atoms Performance: 71.563 ns/day, 0.335 hours/ns, 828.280 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57984 | 0.57984 | 0.57984 | 0.0 | 48.03 Neigh | 0.12671 | 0.12671 | 0.12671 | 0.0 | 10.49 Comm | 0.031038 | 0.031038 | 0.031038 | 0.0 | 2.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39718 | 0.39718 | 0.39718 | 0.0 | 32.90 Other | | 0.07253 | | | 6.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3358 Ave neighs/atom = 0.8395 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.834575252149, Press = 123.114437607762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.818 | 7.818 | 7.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 139.89953 139.89953 -0.2487382 -0.2487382 271.12632 271.12632 20715963 20715963 7.2236633 7.2236633 31000 137.7911 137.7911 -0.10299752 -0.10299752 266.76547 266.76547 24240870 24240870 6.1089353 6.1089353 Loop time of 1.03539 on 1 procs for 1000 steps with 4000 atoms Performance: 83.447 ns/day, 0.288 hours/ns, 965.820 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47577 | 0.47577 | 0.47577 | 0.0 | 45.95 Neigh | 0.10359 | 0.10359 | 0.10359 | 0.0 | 10.01 Comm | 0.030162 | 0.030162 | 0.030162 | 0.0 | 2.91 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37353 | 0.37353 | 0.37353 | 0.0 | 36.08 Other | | 0.0523 | | | 5.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2814 ave 2814 max 2814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2814 Ave neighs/atom = 0.7035 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810165431623, Press = 118.655496502755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.947 | 7.947 | 7.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 137.7911 137.7911 -0.10299752 -0.10299752 266.76547 266.76547 24240870 24240870 6.1089353 6.1089353 32000 140.79262 140.79262 -0.045072752 -0.045072752 272.46008 272.46008 28344650 28344650 5.3453764 5.3453764 Loop time of 1.01153 on 1 procs for 1000 steps with 4000 atoms Performance: 85.415 ns/day, 0.281 hours/ns, 988.598 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4354 | 0.4354 | 0.4354 | 0.0 | 43.04 Neigh | 0.10674 | 0.10674 | 0.10674 | 0.0 | 10.55 Comm | 0.010061 | 0.010061 | 0.010061 | 0.0 | 0.99 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.44706 | 0.44706 | 0.44706 | 0.0 | 44.20 Other | | 0.01226 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2402 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 0.6005 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.76501786926, Press = 114.489065484312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.09 | 8.09 | 8.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.79262 140.79262 -0.045072752 -0.045072752 272.46008 272.46008 28344650 28344650 5.3453764 5.3453764 33000 141.05131 141.05131 -0.12795849 -0.12795849 273.12087 273.12087 33157380 33157380 4.5533405 4.5533405 Loop time of 1.02892 on 1 procs for 1000 steps with 4000 atoms Performance: 83.972 ns/day, 0.286 hours/ns, 971.897 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50158 | 0.50158 | 0.50158 | 0.0 | 48.75 Neigh | 0.070216 | 0.070216 | 0.070216 | 0.0 | 6.82 Comm | 0.029878 | 0.029878 | 0.029878 | 0.0 | 2.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39496 | 0.39496 | 0.39496 | 0.0 | 38.39 Other | | 0.03224 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2148 Ave neighs/atom = 0.537 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.770614396839, Press = 110.590199564616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.247 | 8.247 | 8.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 141.05131 141.05131 -0.12795849 -0.12795849 273.12087 273.12087 33157380 33157380 4.5533405 4.5533405 34000 143.44429 143.44429 -0.1187201 -0.1187201 277.73239 277.73239 38786127 38786127 3.9598419 3.9598419 Loop time of 1.10529 on 1 procs for 1000 steps with 4000 atoms Performance: 78.169 ns/day, 0.307 hours/ns, 904.739 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57814 | 0.57814 | 0.57814 | 0.0 | 52.31 Neigh | 0.15265 | 0.15265 | 0.15265 | 0.0 | 13.81 Comm | 0.0093443 | 0.0093443 | 0.0093443 | 0.0 | 0.85 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33317 | 0.33317 | 0.33317 | 0.0 | 30.14 Other | | 0.03194 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1884 Ave neighs/atom = 0.471 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80208556171, Press = 106.935155924617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.417 | 8.417 | 8.417 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 143.44429 143.44429 -0.1187201 -0.1187201 277.73239 277.73239 38786127 38786127 3.9598419 3.9598419 35000 139.9348 139.9348 -0.1072096 -0.1072096 270.92077 270.92077 45350107 45350107 3.3006777 3.3006777 Loop time of 1.00777 on 1 procs for 1000 steps with 4000 atoms Performance: 85.734 ns/day, 0.280 hours/ns, 992.289 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52951 | 0.52951 | 0.52951 | 0.0 | 52.54 Neigh | 0.085214 | 0.085214 | 0.085214 | 0.0 | 8.46 Comm | 0.0090327 | 0.0090327 | 0.0090327 | 0.0 | 0.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33047 | 0.33047 | 0.33047 | 0.0 | 32.79 Other | | 0.0535 | | | 5.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 689 ave 689 max 689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1618 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1618 Ave neighs/atom = 0.4045 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811731037003, Press = 103.50224758593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.668 | 8.668 | 8.668 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.9348 139.9348 -0.1072096 -0.1072096 270.92077 270.92077 45350107 45350107 3.3006777 3.3006777 36000 142.03132 142.03132 -0.080060396 -0.080060396 274.9241 274.9241 53023583 53023583 2.8627694 2.8627694 Loop time of 0.976558 on 1 procs for 1000 steps with 4000 atoms Performance: 88.474 ns/day, 0.271 hours/ns, 1024.005 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50587 | 0.50587 | 0.50587 | 0.0 | 51.80 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 11.61 Comm | 0.0084884 | 0.0084884 | 0.0084884 | 0.0 | 0.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33758 | 0.33758 | 0.33758 | 0.0 | 34.57 Other | | 0.01121 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 641 ave 641 max 641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1290 Ave neighs/atom = 0.3225 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851186851566, Press = 100.27364748818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.947 | 8.947 | 8.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 142.03132 142.03132 -0.080060396 -0.080060396 274.9241 274.9241 53023583 53023583 2.8627694 2.8627694 37000 140.36852 140.36852 -0.099118235 -0.099118235 271.74418 271.74418 61943260 61943260 2.4231079 2.4231079 Loop time of 0.898381 on 1 procs for 1000 steps with 4000 atoms Performance: 96.173 ns/day, 0.250 hours/ns, 1113.113 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4246 | 0.4246 | 0.4246 | 0.0 | 47.26 Neigh | 0.10266 | 0.10266 | 0.10266 | 0.0 | 11.43 Comm | 0.0086863 | 0.0086863 | 0.0086863 | 0.0 | 0.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32795 | 0.32795 | 0.32795 | 0.0 | 36.51 Other | | 0.03444 | | | 3.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 0.27 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.841303644285, Press = 97.2317534394269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.175 | 9.175 | 9.175 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 140.36852 140.36852 -0.099118235 -0.099118235 271.74418 271.74418 61943260 61943260 2.4231079 2.4231079 38000 140.2251 140.2251 -0.060359202 -0.060359202 271.39174 271.39174 72368135 72368135 2.0696062 2.0696062 Loop time of 0.700469 on 1 procs for 1000 steps with 4000 atoms Performance: 123.346 ns/day, 0.195 hours/ns, 1427.615 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35697 | 0.35697 | 0.35697 | 0.0 | 50.96 Neigh | 0.10179 | 0.10179 | 0.10179 | 0.0 | 14.53 Comm | 0.0084023 | 0.0084023 | 0.0084023 | 0.0 | 1.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20177 | 0.20177 | 0.20177 | 0.0 | 28.81 Other | | 0.03151 | | | 4.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 589 ave 589 max 589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1006 Ave neighs/atom = 0.2515 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851792652, Press = 94.3624200077311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.775 | 9.775 | 9.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.2251 140.2251 -0.060359202 -0.060359202 271.39174 271.39174 72368135 72368135 2.0696062 2.0696062 39000 142.24748 142.24748 -0.012821028 -0.012821028 275.2122 275.2122 84494181 84494181 1.8008073 1.8008073 Loop time of 0.724819 on 1 procs for 1000 steps with 4000 atoms Performance: 119.202 ns/day, 0.201 hours/ns, 1379.655 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31468 | 0.31468 | 0.31468 | 0.0 | 43.42 Neigh | 0.096186 | 0.096186 | 0.096186 | 0.0 | 13.27 Comm | 0.028769 | 0.028769 | 0.028769 | 0.0 | 3.97 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27323 | 0.27323 | 0.27323 | 0.0 | 37.70 Other | | 0.01192 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792 Ave neighs/atom = 0.198 Neighbor list builds = 44 Dangerous builds = 0 if "${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: 0:03:12