# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.322974419593815*${_u_distance} variable latticeconst_converted equal 4.322974419593815*1 lattice bcc ${latticeconst_converted} lattice bcc 4.32297441959382 Lattice spacing in x,y,z = 4.32297 4.32297 4.32297 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00028491 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 80788.2121103464 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 80788.2121103464*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 80788.2121103464 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2147.6113 -2147.6113 -2218.1908 -2218.1908 273.15 273.15 80788.212 80788.212 933.14846 933.14846 1000 -2069.6617 -2069.6617 -2139.6545 -2139.6545 270.87958 270.87958 83889.343 83889.343 67.668383 67.668383 Loop time of 103.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.811 hours/ns, 9.641 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.13 | 102.13 | 102.13 | 0.0 | 98.47 Neigh | 1.0868 | 1.0868 | 1.0868 | 0.0 | 1.05 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29106 | 0.29106 | 0.29106 | 0.0 | 0.28 Other | | 0.05558 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67837e+06 ave 1.67837e+06 max 1.67837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678366 Ave neighs/atom = 839.183 Neighbor list builds = 11 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2069.6617 -2069.6617 -2139.6545 -2139.6545 270.87958 270.87958 83889.343 83889.343 67.668383 67.668383 2000 -2073.0292 -2073.0292 -2144.4225 -2144.4225 276.2994 276.2994 84087.117 84087.117 -135.0343 -135.0343 Loop time of 98.5712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.381 hours/ns, 10.145 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.595 | 96.595 | 96.595 | 0.0 | 98.00 Neigh | 1.4244 | 1.4244 | 1.4244 | 0.0 | 1.45 Comm | 0.28523 | 0.28523 | 0.28523 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23072 | 0.23072 | 0.23072 | 0.0 | 0.23 Other | | 0.03561 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6775e+06 ave 1.6775e+06 max 1.6775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677500 Ave neighs/atom = 838.75 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2073.0292 -2073.0292 -2144.4225 -2144.4225 276.2994 276.2994 84087.117 84087.117 -135.0343 -135.0343 3000 -2075.084 -2075.084 -2145.3387 -2145.3387 271.89306 271.89306 83946.441 83946.441 -80.693536 -80.693536 Loop time of 98.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.324 hours/ns, 10.166 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.827 | 96.827 | 96.827 | 0.0 | 98.43 Neigh | 1.0082 | 1.0082 | 1.0082 | 0.0 | 1.02 Comm | 0.25264 | 0.25264 | 0.25264 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24291 | 0.24291 | 0.24291 | 0.0 | 0.25 Other | | 0.03587 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12793 ave 12793 max 12793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67786e+06 ave 1.67786e+06 max 1.67786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677856 Ave neighs/atom = 838.928 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2075.084 -2075.084 -2145.3387 -2145.3387 271.89306 271.89306 83946.441 83946.441 -80.693536 -80.693536 4000 -2073.3033 -2073.3033 -2144.0475 -2144.0475 273.78723 273.78723 84016.108 84016.108 -94.559092 -94.559092 Loop time of 94.7266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.313 hours/ns, 10.557 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.036 | 93.036 | 93.036 | 0.0 | 98.22 Neigh | 1.1803 | 1.1803 | 1.1803 | 0.0 | 1.25 Comm | 0.26532 | 0.26532 | 0.26532 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2093 | 0.2093 | 0.2093 | 0.0 | 0.22 Other | | 0.03546 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67692e+06 ave 1.67692e+06 max 1.67692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676918 Ave neighs/atom = 838.459 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2073.3033 -2073.3033 -2144.0475 -2144.0475 273.78723 273.78723 84016.108 84016.108 -94.559092 -94.559092 5000 -2074.4637 -2074.4637 -2144.0948 -2144.0948 269.47954 269.47954 84022.298 84022.298 -112.625 -112.625 Loop time of 96.3801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.772 hours/ns, 10.376 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.906 | 94.906 | 94.906 | 0.0 | 98.47 Neigh | 1.0749 | 1.0749 | 1.0749 | 0.0 | 1.12 Comm | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18152 | 0.18152 | 0.18152 | 0.0 | 0.19 Other | | 0.07561 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67492e+06 ave 1.67492e+06 max 1.67492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674918 Ave neighs/atom = 837.459 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.837617386941, Press = -140.463245720026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2074.4637 -2074.4637 -2144.0948 -2144.0948 269.47954 269.47954 84022.298 84022.298 -112.625 -112.625 6000 -2072.6247 -2072.6247 -2142.8608 -2142.8608 271.82108 271.82108 83801.69 83801.69 55.671056 55.671056 Loop time of 94.1116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.918 ns/day, 26.142 hours/ns, 10.626 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.538 | 92.538 | 92.538 | 0.0 | 98.33 Neigh | 1.1788 | 1.1788 | 1.1788 | 0.0 | 1.25 Comm | 0.074636 | 0.074636 | 0.074636 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26504 | 0.26504 | 0.26504 | 0.0 | 0.28 Other | | 0.05552 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6781e+06 ave 1.6781e+06 max 1.6781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678102 Ave neighs/atom = 839.051 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.202508808183, Press = -22.29478061016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2072.6247 -2072.6247 -2142.8608 -2142.8608 271.82108 271.82108 83801.69 83801.69 55.671056 55.671056 7000 -2070.624 -2070.624 -2142.9178 -2142.9178 279.78442 279.78442 83463.042 83463.042 306.57085 306.57085 Loop time of 95.2416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.456 hours/ns, 10.500 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.673 | 93.673 | 93.673 | 0.0 | 98.35 Neigh | 1.1016 | 1.1016 | 1.1016 | 0.0 | 1.16 Comm | 0.26591 | 0.26591 | 0.26591 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.17 Other | | 0.03577 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12815 ave 12815 max 12815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6875e+06 ave 1.6875e+06 max 1.6875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687496 Ave neighs/atom = 843.748 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.653169025592, Press = 0.39181187375553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2070.624 -2070.624 -2142.9178 -2142.9178 279.78442 279.78442 83463.042 83463.042 306.57085 306.57085 8000 -2074.3086 -2074.3086 -2144.8532 -2144.8532 273.01516 273.01516 83615.109 83615.109 160.31786 160.31786 Loop time of 96.2286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.730 hours/ns, 10.392 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.766 | 94.766 | 94.766 | 0.0 | 98.48 Neigh | 1.207 | 1.207 | 1.207 | 0.0 | 1.25 Comm | 0.095179 | 0.095179 | 0.095179 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14492 | 0.14492 | 0.14492 | 0.0 | 0.15 Other | | 0.01542 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12809 ave 12809 max 12809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68857e+06 ave 1.68857e+06 max 1.68857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1688570 Ave neighs/atom = 844.285 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.846246332653, Press = 4.64087268233133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2074.3086 -2074.3086 -2144.8532 -2144.8532 273.01516 273.01516 83615.109 83615.109 160.31786 160.31786 9000 -2073.6882 -2073.6882 -2144.5593 -2144.5593 274.27844 274.27844 83879.75 83879.75 -13.635948 -13.635948 Loop time of 91.0445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.290 hours/ns, 10.984 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.605 | 89.605 | 89.605 | 0.0 | 98.42 Neigh | 1.0836 | 1.0836 | 1.0836 | 0.0 | 1.19 Comm | 0.17536 | 0.17536 | 0.17536 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16475 | 0.16475 | 0.16475 | 0.0 | 0.18 Other | | 0.01556 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68035e+06 ave 1.68035e+06 max 1.68035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1680346 Ave neighs/atom = 840.173 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.927820681191, Press = -0.814398828114341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2073.6882 -2073.6882 -2144.5593 -2144.5593 274.27844 274.27844 83879.75 83879.75 -13.635948 -13.635948 10000 -2073.4265 -2073.4265 -2144.8432 -2144.8432 276.38983 276.38983 84014.943 84014.943 -101.95471 -101.95471 Loop time of 90.2543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.071 hours/ns, 11.080 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.818 | 88.818 | 88.818 | 0.0 | 98.41 Neigh | 1.0303 | 1.0303 | 1.0303 | 0.0 | 1.14 Comm | 0.2052 | 0.2052 | 0.2052 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18485 | 0.18485 | 0.18485 | 0.0 | 0.20 Other | | 0.01551 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67759e+06 ave 1.67759e+06 max 1.67759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677586 Ave neighs/atom = 838.793 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.045074790802, Press = -1.18820362787459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2073.4265 -2073.4265 -2144.8432 -2144.8432 276.38983 276.38983 84014.943 84014.943 -101.95471 -101.95471 11000 -2073.1014 -2073.1014 -2143.5042 -2143.5042 272.46626 272.46626 84029.547 84029.547 -97.871497 -97.871497 Loop time of 90.9696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.950 ns/day, 25.269 hours/ns, 10.993 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.443 | 89.443 | 89.443 | 0.0 | 98.32 Neigh | 1.1104 | 1.1104 | 1.1104 | 0.0 | 1.22 Comm | 0.2142 | 0.2142 | 0.2142 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 0.21 Other | | 0.0155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67532e+06 ave 1.67532e+06 max 1.67532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675316 Ave neighs/atom = 837.658 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.240180578653, Press = -3.45752648376417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2073.1014 -2073.1014 -2143.5042 -2143.5042 272.46626 272.46626 84029.547 84029.547 -97.871497 -97.871497 12000 -2071.76 -2071.76 -2143.7451 -2143.7451 278.58971 278.58971 83698.409 83698.409 133.03675 133.03675 Loop time of 91.1465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.948 ns/day, 25.318 hours/ns, 10.971 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.589 | 89.589 | 89.589 | 0.0 | 98.29 Neigh | 1.1217 | 1.1217 | 1.1217 | 0.0 | 1.23 Comm | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22471 | 0.22471 | 0.22471 | 0.0 | 0.25 Other | | 0.05556 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12811 ave 12811 max 12811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67571e+06 ave 1.67571e+06 max 1.67571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675710 Ave neighs/atom = 837.855 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.312891972008, Press = -2.59613571139088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2071.76 -2071.76 -2143.7451 -2143.7451 278.58971 278.58971 83698.409 83698.409 133.03675 133.03675 13000 -2075.4506 -2075.4506 -2145.1122 -2145.1122 269.59749 269.59749 83270.024 83270.024 375.3461 375.3461 Loop time of 90.2168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.060 hours/ns, 11.084 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.672 | 88.672 | 88.672 | 0.0 | 98.29 Neigh | 1.0696 | 1.0696 | 1.0696 | 0.0 | 1.19 Comm | 0.25505 | 0.25505 | 0.25505 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1247 | 0.1247 | 0.1247 | 0.0 | 0.14 Other | | 0.09562 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12823 ave 12823 max 12823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.69496e+06 ave 1.69496e+06 max 1.69496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1694960 Ave neighs/atom = 847.48 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.198218952356, Press = 1.50320976210852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2075.4506 -2075.4506 -2145.1122 -2145.1122 269.59749 269.59749 83270.024 83270.024 375.3461 375.3461 14000 -2072.6792 -2072.6792 -2143.3521 -2143.3521 273.51153 273.51153 83897.816 83897.816 -4.2562559 -4.2562559 Loop time of 91.7234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.942 ns/day, 25.479 hours/ns, 10.902 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.398 | 90.398 | 90.398 | 0.0 | 98.56 Neigh | 0.95737 | 0.95737 | 0.95737 | 0.0 | 1.04 Comm | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.17 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1976 | 0.1976 | 0.1976 | 0.0 | 0.22 Other | | 0.01553 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68662e+06 ave 1.68662e+06 max 1.68662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1686624 Ave neighs/atom = 843.312 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.243341787673, Press = 1.56400614859421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2072.6792 -2072.6792 -2143.3521 -2143.3521 273.51153 273.51153 83897.816 83897.816 -4.2562559 -4.2562559 15000 -2076.4248 -2076.4248 -2145.9277 -2145.9277 268.98316 268.98316 83896.447 83896.447 -57.407839 -57.407839 Loop time of 86.4482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.013 hours/ns, 11.568 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.978 | 84.978 | 84.978 | 0.0 | 98.30 Neigh | 0.98353 | 0.98353 | 0.98353 | 0.0 | 1.14 Comm | 0.18543 | 0.18543 | 0.18543 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23521 | 0.23521 | 0.23521 | 0.0 | 0.27 Other | | 0.0658 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67734e+06 ave 1.67734e+06 max 1.67734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677336 Ave neighs/atom = 838.668 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.249571034623, Press = -0.993773293557859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2076.4248 -2076.4248 -2145.9277 -2145.9277 268.98316 268.98316 83896.447 83896.447 -57.407839 -57.407839 16000 -2072.8437 -2072.8437 -2144.1128 -2144.1128 275.81885 275.81885 83727.539 83727.539 114.30262 114.30262 Loop time of 79.4969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.087 ns/day, 22.082 hours/ns, 12.579 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.218 | 78.218 | 78.218 | 0.0 | 98.39 Neigh | 0.98347 | 0.98347 | 0.98347 | 0.0 | 1.24 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14542 | 0.14542 | 0.14542 | 0.0 | 0.18 Other | | 0.01588 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68102e+06 ave 1.68102e+06 max 1.68102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1681020 Ave neighs/atom = 840.51 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.221476726199, Press = -0.58997708975333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2072.8437 -2072.8437 -2144.1128 -2144.1128 275.81885 275.81885 83727.539 83727.539 114.30262 114.30262 17000 -2070.7996 -2070.7996 -2142.4773 -2142.4773 277.40014 277.40014 83697.356 83697.356 156.7708 156.7708 Loop time of 75.2774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.148 ns/day, 20.910 hours/ns, 13.284 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.041 | 74.041 | 74.041 | 0.0 | 98.36 Neigh | 0.90089 | 0.90089 | 0.90089 | 0.0 | 1.20 Comm | 0.19548 | 0.19548 | 0.19548 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12483 | 0.12483 | 0.12483 | 0.0 | 0.17 Other | | 0.01558 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12815 ave 12815 max 12815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68282e+06 ave 1.68282e+06 max 1.68282e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682818 Ave neighs/atom = 841.409 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366366262936, Press = 0.0088417753190784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2070.7996 -2070.7996 -2142.4773 -2142.4773 277.40014 277.40014 83697.356 83697.356 156.7708 156.7708 18000 -2074.3273 -2074.3273 -2144.0336 -2144.0336 269.77046 269.77046 83671.532 83671.532 113.65484 113.65484 Loop time of 71.002 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.861 | 69.861 | 69.861 | 0.0 | 98.39 Neigh | 0.8672 | 0.8672 | 0.8672 | 0.0 | 1.22 Comm | 0.074528 | 0.074528 | 0.074528 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14345 | 0.14345 | 0.14345 | 0.0 | 0.20 Other | | 0.05549 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12819 ave 12819 max 12819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.69007e+06 ave 1.69007e+06 max 1.69007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1690070 Ave neighs/atom = 845.035 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.324589369799, Press = 1.99320783451889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2074.3273 -2074.3273 -2144.0336 -2144.0336 269.77046 269.77046 83671.532 83671.532 113.65484 113.65484 19000 -2073.7233 -2073.7233 -2143.1246 -2143.1246 268.59024 268.59024 84238.139 84238.139 -236.46925 -236.46925 Loop time of 66.3042 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.418 hours/ns, 15.082 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.21 | 65.21 | 65.21 | 0.0 | 98.35 Neigh | 0.8688 | 0.8688 | 0.8688 | 0.0 | 1.31 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.16 Other | | 0.01566 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67398e+06 ave 1.67398e+06 max 1.67398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673984 Ave neighs/atom = 836.992 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.29880454275, Press = 0.673795021521361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2073.7233 -2073.7233 -2143.1246 -2143.1246 268.59024 268.59024 84238.139 84238.139 -236.46925 -236.46925 20000 -2071.9093 -2071.9093 -2142.1526 -2142.1526 271.84855 271.84855 84096.974 84096.974 -127.12518 -127.12518 Loop time of 60.9911 on 1 procs for 1000 steps with 2000 atoms Performance: 1.417 ns/day, 16.942 hours/ns, 16.396 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.985 | 59.985 | 59.985 | 0.0 | 98.35 Neigh | 0.7501 | 0.7501 | 0.7501 | 0.0 | 1.23 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.21 Other | | 0.01555 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12733 ave 12733 max 12733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67405e+06 ave 1.67405e+06 max 1.67405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674052 Ave neighs/atom = 837.026 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.255546329733, Press = -0.628550583720793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2071.9093 -2071.9093 -2142.1526 -2142.1526 271.84855 271.84855 84096.974 84096.974 -127.12518 -127.12518 21000 -2073.5608 -2073.5608 -2143.681 -2143.681 271.37225 271.37225 83782.807 83782.807 56.67287 56.67287 Loop time of 56.9337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.518 ns/day, 15.815 hours/ns, 17.564 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.956 | 55.956 | 55.956 | 0.0 | 98.28 Neigh | 0.73189 | 0.73189 | 0.73189 | 0.0 | 1.29 Comm | 0.10499 | 0.10499 | 0.10499 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1052 | 0.1052 | 0.1052 | 0.0 | 0.18 Other | | 0.03534 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12801 ave 12801 max 12801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67956e+06 ave 1.67956e+06 max 1.67956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679558 Ave neighs/atom = 839.779 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.280130793072, Press = -0.423778829457472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2073.5608 -2073.5608 -2143.681 -2143.681 271.37225 271.37225 83782.807 83782.807 56.67287 56.67287 22000 -2070.8535 -2070.8535 -2141.9848 -2141.9848 275.28559 275.28559 83860.444 83860.444 46.444329 46.444329 Loop time of 57.1035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.862 hours/ns, 17.512 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.225 | 56.225 | 56.225 | 0.0 | 98.46 Neigh | 0.61321 | 0.61321 | 0.61321 | 0.0 | 1.07 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.22 Other | | 0.01572 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68288e+06 ave 1.68288e+06 max 1.68288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682884 Ave neighs/atom = 841.442 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159213713458, Press = 0.558670883479367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2070.8535 -2070.8535 -2141.9848 -2141.9848 275.28559 275.28559 83860.444 83860.444 46.444329 46.444329 23000 -2072.4789 -2072.4789 -2142.52 -2142.52 271.06632 271.06632 84197.089 84197.089 -198.43997 -198.43997 Loop time of 59.7139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.447 ns/day, 16.587 hours/ns, 16.747 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.577 | 58.577 | 58.577 | 0.0 | 98.10 Neigh | 0.78136 | 0.78136 | 0.78136 | 0.0 | 1.31 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18482 | 0.18482 | 0.18482 | 0.0 | 0.31 Other | | 0.01546 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67504e+06 ave 1.67504e+06 max 1.67504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675038 Ave neighs/atom = 837.519 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.279432659528, Press = 0.722884523896058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2072.4789 -2072.4789 -2142.52 -2142.52 271.06632 271.06632 84197.089 84197.089 -198.43997 -198.43997 24000 -2071.6381 -2071.6381 -2141.6266 -2141.6266 270.86275 270.86275 84504.857 84504.857 -376.75688 -376.75688 Loop time of 57.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.078 hours/ns, 17.277 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.887 | 56.887 | 56.887 | 0.0 | 98.28 Neigh | 0.67781 | 0.67781 | 0.67781 | 0.0 | 1.17 Comm | 0.17528 | 0.17528 | 0.17528 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.18 Other | | 0.03555 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12713 ave 12713 max 12713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66935e+06 ave 1.66935e+06 max 1.66935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669354 Ave neighs/atom = 834.677 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 83891.0872466197 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0