# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.615000009536743*${_u_distance} variable latticeconst_converted equal 3.615000009536743*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61500000953674 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000472069 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47241.6337488848 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6337488848/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6337488848/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6337488848/(1*1*${_u_distance}) variable V0_metal equal 47241.6337488848/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6337488848*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6337488848 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47241.634 47241.634 3192.24 3192.24 1000 -13864.665 -13864.665 -14013.025 -14013.025 287.01187 287.01187 47985.242 47985.242 -1469.6696 -1469.6696 Loop time of 19.4688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.364 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 | 18.917 | 18.917 | 18.917 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099367 | 0.099367 | 0.099367 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43248 | 0.43248 | 0.43248 | 0.0 | 2.22 Other | | 0.01988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13864.665 -13864.665 -14013.025 -14013.025 287.01187 287.01187 47985.242 47985.242 -1469.6696 -1469.6696 2000 -13878.282 -13878.282 -14018.5 -14018.5 271.26007 271.26007 47909.156 47909.156 -92.761089 -92.761089 Loop time of 20.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.197 ns/day, 5.718 hours/ns, 48.581 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.113 | 20.113 | 20.113 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29227 | 0.29227 | 0.29227 | 0.0 | 1.42 Other | | 0.05972 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520104 ave 520104 max 520104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520104 Ave neighs/atom = 130.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13878.282 -13878.282 -14018.5 -14018.5 271.26007 271.26007 47909.156 47909.156 -92.761089 -92.761089 3000 -13869.866 -13869.866 -14008.599 -14008.599 268.3888 268.3888 47914.561 47914.561 849.85379 849.85379 Loop time of 21.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.336 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.563 | 20.563 | 20.563 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38372 | 0.38372 | 0.38372 | 0.0 | 1.82 Other | | 0.05968 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521974 ave 521974 max 521974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521974 Ave neighs/atom = 130.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13869.866 -13869.866 -14008.599 -14008.599 268.3888 268.3888 47914.561 47914.561 849.85379 849.85379 4000 -13877.578 -13877.578 -14014.686 -14014.686 265.24399 265.24399 47891.237 47891.237 771.43877 771.43877 Loop time of 19.9227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.194 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.384 | 19.384 | 19.384 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059845 | 0.059845 | 0.059845 | 0.0 | 0.30 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.43896 | 0.43896 | 0.43896 | 0.0 | 2.20 Other | | 0.03984 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520444 ave 520444 max 520444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520444 Ave neighs/atom = 130.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.578 -13877.578 -14014.686 -14014.686 265.24399 265.24399 47891.237 47891.237 771.43877 771.43877 5000 -13870.798 -13870.798 -14013.816 -14013.816 276.67762 276.67762 47944.068 47944.068 -559.53949 -559.53949 Loop time of 19.8909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.274 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.459 | 19.459 | 19.459 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099773 | 0.099773 | 0.099773 | 0.0 | 0.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31247 | 0.31247 | 0.31247 | 0.0 | 1.57 Other | | 0.01983 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521890 ave 521890 max 521890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521890 Ave neighs/atom = 130.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.526096332886, Press = -271.678072109455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13870.798 -13870.798 -14013.816 -14013.816 276.67762 276.67762 47944.068 47944.068 -559.53949 -559.53949 6000 -13877.591 -13877.591 -14018.135 -14018.135 271.8921 271.8921 47915.901 47915.901 -287.12874 -287.12874 Loop time of 20.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.723 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.633 | 19.633 | 19.633 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059754 | 0.059754 | 0.059754 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37927 | 0.37927 | 0.37927 | 0.0 | 1.89 Other | | 0.03998 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520306 ave 520306 max 520306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520306 Ave neighs/atom = 130.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.284794484606, Press = 3.73116491237442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13877.591 -13877.591 -14018.135 -14018.135 271.8921 271.8921 47915.901 47915.901 -287.12874 -287.12874 7000 -13871.605 -13871.605 -14012.091 -14012.091 271.78014 271.78014 47929.94 47929.94 11.025448 11.025448 Loop time of 19.4169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.394 hours/ns, 51.502 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.75 | 18.75 | 18.75 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.62 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.48741 | 0.48741 | 0.48741 | 0.0 | 2.51 Other | | 0.05985 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521760 ave 521760 max 521760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521760 Ave neighs/atom = 130.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.304657591598, Press = -10.9239105255974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13871.605 -13871.605 -14012.091 -14012.091 271.78014 271.78014 47929.94 47929.94 11.025448 11.025448 8000 -13877.135 -13877.135 -14017.455 -14017.455 271.45836 271.45836 47930.179 47930.179 -658.36854 -658.36854 Loop time of 19.2633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.912 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.764 | 18.764 | 18.764 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15936 | 0.15936 | 0.15936 | 0.0 | 0.83 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28017 | 0.28017 | 0.28017 | 0.0 | 1.45 Other | | 0.05945 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520444 ave 520444 max 520444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520444 Ave neighs/atom = 130.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.059007052624, Press = 3.74888194085483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13877.135 -13877.135 -14017.455 -14017.455 271.45836 271.45836 47930.179 47930.179 -658.36854 -658.36854 9000 -13872.577 -13872.577 -14014.257 -14014.257 274.08914 274.08914 47850.367 47850.367 1995.419 1995.419 Loop time of 19.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.371 ns/day, 5.491 hours/ns, 50.585 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.312 | 19.312 | 19.312 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039406 | 0.039406 | 0.039406 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37743 | 0.37743 | 0.37743 | 0.0 | 1.91 Other | | 0.0397 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521000 ave 521000 max 521000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521000 Ave neighs/atom = 130.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.002761922888, Press = -7.45203656098405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13872.577 -13872.577 -14014.257 -14014.257 274.08914 274.08914 47850.367 47850.367 1995.419 1995.419 10000 -13871.042 -13871.042 -14012.682 -14012.682 274.01159 274.01159 47970.623 47970.623 -1206.5105 -1206.5105 Loop time of 17.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.920 ns/day, 4.878 hours/ns, 56.947 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.136 | 17.136 | 17.136 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079227 | 0.079227 | 0.079227 | 0.0 | 0.45 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.32555 | 0.32555 | 0.32555 | 0.0 | 1.85 Other | | 0.01985 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521544 ave 521544 max 521544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521544 Ave neighs/atom = 130.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.070106368233, Press = -10.6114830275555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13871.042 -13871.042 -14012.682 -14012.682 274.01159 274.01159 47970.623 47970.623 -1206.5105 -1206.5105 11000 -13875.983 -13875.983 -14016.785 -14016.785 272.39122 272.39122 47940.022 47940.022 -824.06434 -824.06434 Loop time of 17.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.822 ns/day, 4.978 hours/ns, 55.806 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.52 | 17.52 | 17.52 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24953 | 0.24953 | 0.24953 | 0.0 | 1.39 Other | | 0.0398 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519794 ave 519794 max 519794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519794 Ave neighs/atom = 129.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.829068174199, Press = 4.17238866258821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13875.983 -13875.983 -14016.785 -14016.785 272.39122 272.39122 47940.022 47940.022 -824.06434 -824.06434 12000 -13872.305 -13872.305 -14014.435 -14014.435 274.9598 274.9598 47914.292 47914.292 248.36055 248.36055 Loop time of 18.1002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.248 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.706 | 17.706 | 17.706 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079383 | 0.079383 | 0.079383 | 0.0 | 0.44 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28492 | 0.28492 | 0.28492 | 0.0 | 1.57 Other | | 0.02956 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521314 ave 521314 max 521314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521314 Ave neighs/atom = 130.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.66220757025, Press = -0.920188240159011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13872.305 -13872.305 -14014.435 -14014.435 274.9598 274.9598 47914.292 47914.292 248.36055 248.36055 13000 -13874.632 -13874.632 -14014.927 -14014.927 271.4113 271.4113 47916.23 47916.23 79.112407 79.112407 Loop time of 19.2236 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.019 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38743 | 0.38743 | 0.38743 | 0.0 | 2.02 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521092 ave 521092 max 521092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521092 Ave neighs/atom = 130.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.775413110951, Press = -2.76721323230178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13874.632 -13874.632 -14014.927 -14014.927 271.4113 271.4113 47916.23 47916.23 79.112407 79.112407 14000 -13873.735 -13873.735 -14013.365 -14013.365 270.12403 270.12403 47945.061 47945.061 -594.82678 -594.82678 Loop time of 19.7225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.703 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.206 | 19.206 | 19.206 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099729 | 0.099729 | 0.099729 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35702 | 0.35702 | 0.35702 | 0.0 | 1.81 Other | | 0.05997 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521194 ave 521194 max 521194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521194 Ave neighs/atom = 130.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.587875456339, Press = 3.05556032239722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13873.735 -13873.735 -14013.365 -14013.365 270.12403 270.12403 47945.061 47945.061 -594.82678 -594.82678 15000 -13875.929 -13875.929 -14016.058 -14016.058 271.0896 271.0896 47829.431 47829.431 2369.2884 2369.2884 Loop time of 19.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.456 hours/ns, 50.913 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.049 | 19.049 | 19.049 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42239 | 0.42239 | 0.42239 | 0.0 | 2.15 Other | | 0.05986 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520492 ave 520492 max 520492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520492 Ave neighs/atom = 130.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.576873646736, Press = -1.24103815006146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13875.929 -13875.929 -14016.058 -14016.058 271.0896 271.0896 47829.431 47829.431 2369.2884 2369.2884 16000 -13870.527 -13870.527 -14013.46 -14013.46 276.51331 276.51331 47972.269 47972.269 -1285.5489 -1285.5489 Loop time of 20.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.586 hours/ns, 49.731 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.59 Output | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.10 Modify | 0.48244 | 0.48244 | 0.48244 | 0.0 | 2.40 Other | | 0.03969 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522220 ave 522220 max 522220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522220 Ave neighs/atom = 130.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.550977964858, Press = -4.89618612284004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13870.527 -13870.527 -14013.46 -14013.46 276.51331 276.51331 47972.269 47972.269 -1285.5489 -1285.5489 17000 -13874.188 -13874.188 -14013.819 -14013.819 270.12701 270.12701 47927.87 47927.87 -174.66501 -174.66501 Loop time of 18.2484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.799 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079586 | 0.079586 | 0.079586 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3665 | 0.3665 | 0.3665 | 0.0 | 2.01 Other | | 0.05981 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520322 ave 520322 max 520322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520322 Ave neighs/atom = 130.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.71552762812, Press = 1.42240224616821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13874.188 -13874.188 -14013.819 -14013.819 270.12701 270.12701 47927.87 47927.87 -174.66501 -174.66501 18000 -13871.061 -13871.061 -14012.325 -14012.325 273.28506 273.28506 47894.135 47894.135 1021.1717 1021.1717 Loop time of 16.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 5.091 ns/day, 4.714 hours/ns, 58.920 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.506 | 16.506 | 16.506 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079433 | 0.079433 | 0.079433 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34698 | 0.34698 | 0.34698 | 0.0 | 2.04 Other | | 0.03967 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520708 ave 520708 max 520708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520708 Ave neighs/atom = 130.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.791259886751, Press = -0.958261625230236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13871.061 -13871.061 -14012.325 -14012.325 273.28506 273.28506 47894.135 47894.135 1021.1717 1021.1717 19000 -13876.541 -13876.541 -14015.156 -14015.156 268.15987 268.15987 47958.981 47958.981 -1232.8405 -1232.8405 Loop time of 17.8816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.924 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.476 | 17.476 | 17.476 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099802 | 0.099802 | 0.099802 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28637 | 0.28637 | 0.28637 | 0.0 | 1.60 Other | | 0.01973 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520722 ave 520722 max 520722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520722 Ave neighs/atom = 130.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.72132147488, Press = -3.36173478614729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13876.541 -13876.541 -14015.156 -14015.156 268.15987 268.15987 47958.981 47958.981 -1232.8405 -1232.8405 20000 -13876.794 -13876.794 -14016.721 -14016.721 270.69828 270.69828 47902.833 47902.833 191.25687 191.25687 Loop time of 16.8036 on 1 procs for 1000 steps with 4000 atoms Performance: 5.142 ns/day, 4.668 hours/ns, 59.511 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.299 | 16.299 | 16.299 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34579 | 0.34579 | 0.34579 | 0.0 | 2.06 Other | | 0.03955 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520670 ave 520670 max 520670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520670 Ave neighs/atom = 130.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.746479870865, Press = 2.59569669284591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13876.794 -13876.794 -14016.721 -14016.721 270.69828 270.69828 47902.833 47902.833 191.25687 191.25687 21000 -13871.112 -13871.112 -14013.765 -14013.765 275.9706 275.9706 47878.189 47878.189 1295.3708 1295.3708 Loop time of 16.8469 on 1 procs for 1000 steps with 4000 atoms Performance: 5.129 ns/day, 4.680 hours/ns, 59.358 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.328 | 16.328 | 16.328 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099904 | 0.099904 | 0.099904 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39958 | 0.39958 | 0.39958 | 0.0 | 2.37 Other | | 0.01986 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521210 ave 521210 max 521210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521210 Ave neighs/atom = 130.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.82828812841, Press = -2.41561132928916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13871.112 -13871.112 -14013.765 -14013.765 275.9706 275.9706 47878.189 47878.189 1295.3708 1295.3708 22000 -13876.866 -13876.866 -14015.646 -14015.646 268.4811 268.4811 47954.552 47954.552 -1167.4167 -1167.4167 Loop time of 14.5021 on 1 procs for 1000 steps with 4000 atoms Performance: 5.958 ns/day, 4.028 hours/ns, 68.956 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.079 | 14.079 | 14.079 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099409 | 0.099409 | 0.099409 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26384 | 0.26384 | 0.26384 | 0.0 | 1.82 Other | | 0.05947 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521484 ave 521484 max 521484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521484 Ave neighs/atom = 130.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.818019182825, Press = 0.303278178272378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13876.866 -13876.866 -14015.646 -14015.646 268.4811 268.4811 47954.552 47954.552 -1167.4167 -1167.4167 23000 -13872.865 -13872.865 -14014.326 -14014.326 273.6662 273.6662 47844.839 47844.839 2104.435 2104.435 Loop time of 15.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 5.451 ns/day, 4.403 hours/ns, 63.086 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.522 | 15.522 | 15.522 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059448 | 0.059448 | 0.059448 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24992 | 0.24992 | 0.24992 | 0.0 | 1.58 Other | | 0.01982 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520356 ave 520356 max 520356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520356 Ave neighs/atom = 130.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.821906359385, Press = 0.818161616968888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13872.865 -13872.865 -14014.326 -14014.326 273.6662 273.6662 47844.839 47844.839 2104.435 2104.435 24000 -13875.084 -13875.084 -14016.363 -14016.363 273.31343 273.31343 47910.314 47910.314 82.452989 82.452989 Loop time of 16.5439 on 1 procs for 1000 steps with 4000 atoms Performance: 5.222 ns/day, 4.596 hours/ns, 60.445 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.16 | 16.16 | 16.16 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099374 | 0.099374 | 0.099374 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24461 | 0.24461 | 0.24461 | 0.0 | 1.48 Other | | 0.03947 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521588 ave 521588 max 521588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521588 Ave neighs/atom = 130.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.827185119647, Press = -2.31685393629782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13875.084 -13875.084 -14016.363 -14016.363 273.31343 273.31343 47910.314 47910.314 82.452989 82.452989 25000 -13872.596 -13872.596 -14012.631 -14012.631 270.90695 270.90695 47950.606 47950.606 -621.64676 -621.64676 Loop time of 14.745 on 1 procs for 1000 steps with 4000 atoms Performance: 5.860 ns/day, 4.096 hours/ns, 67.820 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.27 | 14.27 | 14.27 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12938 | 0.12938 | 0.12938 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28594 | 0.28594 | 0.28594 | 0.0 | 1.94 Other | | 0.06006 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521666 ave 521666 max 521666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521666 Ave neighs/atom = 130.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.834064380813, Press = 0.478518365444593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13872.596 -13872.596 -14012.631 -14012.631 270.90695 270.90695 47950.606 47950.606 -621.64676 -621.64676 26000 -13872.605 -13872.605 -14013.802 -14013.802 273.15581 273.15581 47887.387 47887.387 1059.934 1059.934 Loop time of 16.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 5.382 ns/day, 4.460 hours/ns, 62.286 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.705 | 15.705 | 15.705 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29051 | 0.29051 | 0.29051 | 0.0 | 1.81 Other | | 0.02005 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520908 ave 520908 max 520908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520908 Ave neighs/atom = 130.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.792233571068, Press = 0.522972567524427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13872.605 -13872.605 -14013.802 -14013.802 273.15581 273.15581 47887.387 47887.387 1059.934 1059.934 27000 -13876.607 -13876.607 -14015.522 -14015.522 268.73945 268.73945 47901.691 47901.691 370.86497 370.86497 Loop time of 14.636 on 1 procs for 1000 steps with 4000 atoms Performance: 5.903 ns/day, 4.066 hours/ns, 68.325 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.281 | 14.281 | 14.281 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069704 | 0.069704 | 0.069704 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26552 | 0.26552 | 0.26552 | 0.0 | 1.81 Other | | 0.01974 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521560 ave 521560 max 521560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521560 Ave neighs/atom = 130.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.822175684416, Press = -2.34793578177525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13876.607 -13876.607 -14015.522 -14015.522 268.73945 268.73945 47901.691 47901.691 370.86497 370.86497 28000 -13873.254 -13873.254 -14012.993 -14012.993 270.3332 270.3332 47975.234 47975.234 -1441.0372 -1441.0372 Loop time of 14.6262 on 1 procs for 1000 steps with 4000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.370 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.124 | 14.124 | 14.124 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039057 | 0.039057 | 0.039057 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42374 | 0.42374 | 0.42374 | 0.0 | 2.90 Other | | 0.03938 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521498 ave 521498 max 521498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521498 Ave neighs/atom = 130.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.882876965323, Press = 1.08874045830235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13873.254 -13873.254 -14012.993 -14012.993 270.3332 270.3332 47975.234 47975.234 -1441.0372 -1441.0372 29000 -13876.277 -13876.277 -14015.249 -14015.249 268.85072 268.85072 47833.645 47833.645 2368.7749 2368.7749 Loop time of 15.7641 on 1 procs for 1000 steps with 4000 atoms Performance: 5.481 ns/day, 4.379 hours/ns, 63.435 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.441 | 15.441 | 15.441 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078999 | 0.078999 | 0.078999 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2241 | 0.2241 | 0.2241 | 0.0 | 1.42 Other | | 0.01951 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519620 ave 519620 max 519620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519620 Ave neighs/atom = 129.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.866667293025, Press = 0.0194610342080305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13876.277 -13876.277 -14015.249 -14015.249 268.85072 268.85072 47833.645 47833.645 2368.7749 2368.7749 30000 -13877.506 -13877.506 -14016.24 -14016.24 268.38892 268.38892 47908.166 47908.166 126.47149 126.47149 Loop time of 14.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 5.885 ns/day, 4.078 hours/ns, 68.116 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.296 | 14.296 | 14.296 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059716 | 0.059716 | 0.059716 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30555 | 0.30555 | 0.30555 | 0.0 | 2.08 Other | | 0.01962 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522266 ave 522266 max 522266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522266 Ave neighs/atom = 130.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.872667375688, Press = -1.22775192387903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13877.506 -13877.506 -14016.24 -14016.24 268.38892 268.38892 47908.166 47908.166 126.47149 126.47149 31000 -13873.034 -13873.034 -14016.245 -14016.245 277.05199 277.05199 47980.85 47980.85 -1818.7871 -1818.7871 Loop time of 14.8432 on 1 procs for 1000 steps with 4000 atoms Performance: 5.821 ns/day, 4.123 hours/ns, 67.371 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.327 | 14.327 | 14.327 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10989 | 0.10989 | 0.10989 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38603 | 0.38603 | 0.38603 | 0.0 | 2.60 Other | | 0.01976 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521322 ave 521322 max 521322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521322 Ave neighs/atom = 130.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825116234247, Press = -0.502031972945834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13873.034 -13873.034 -14016.245 -14016.245 277.05199 277.05199 47980.85 47980.85 -1818.7871 -1818.7871 32000 -13877.772 -13877.772 -14018.03 -14018.03 271.33813 271.33813 47915.636 47915.636 -235.13644 -235.13644 Loop time of 13.4353 on 1 procs for 1000 steps with 4000 atoms Performance: 6.431 ns/day, 3.732 hours/ns, 74.431 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.127 | 13.127 | 13.127 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24808 | 0.24808 | 0.24808 | 0.0 | 1.85 Other | | 0.02029 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520760 ave 520760 max 520760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520760 Ave neighs/atom = 130.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831742474119, Press = 1.16745502184801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13877.772 -13877.772 -14018.03 -14018.03 271.33813 271.33813 47915.636 47915.636 -235.13644 -235.13644 33000 -13871.56 -13871.56 -14013.475 -14013.475 274.54376 274.54376 47881.869 47881.869 1204.7882 1204.7882 Loop time of 13.7179 on 1 procs for 1000 steps with 4000 atoms Performance: 6.298 ns/day, 3.811 hours/ns, 72.898 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059652 | 0.059652 | 0.059652 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21605 | 0.21605 | 0.21605 | 0.0 | 1.57 Other | | 0.03984 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521584 ave 521584 max 521584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521584 Ave neighs/atom = 130.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.795650985248, Press = -0.681854309406633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13871.56 -13871.56 -14013.475 -14013.475 274.54376 274.54376 47881.869 47881.869 1204.7882 1204.7882 34000 -13876.725 -13876.725 -14014.725 -14014.725 266.97037 266.97037 47938.281 47938.281 -573.60115 -573.60115 Loop time of 13.2981 on 1 procs for 1000 steps with 4000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.198 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039076 | 0.039076 | 0.039076 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26507 | 0.26507 | 0.26507 | 0.0 | 1.99 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521240 ave 521240 max 521240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521240 Ave neighs/atom = 130.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.809558432099, Press = -0.147772568354455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13876.725 -13876.725 -14014.725 -14014.725 266.97037 266.97037 47938.281 47938.281 -573.60115 -573.60115 35000 -13871.187 -13871.187 -14014.051 -14014.051 276.37949 276.37949 47899.079 47899.079 710.85647 710.85647 Loop time of 14.4873 on 1 procs for 1000 steps with 4000 atoms Performance: 5.964 ns/day, 4.024 hours/ns, 69.026 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.126 | 14.126 | 14.126 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28164 | 0.28164 | 0.28164 | 0.0 | 1.94 Other | | 0.01958 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521272 ave 521272 max 521272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521272 Ave neighs/atom = 130.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.782759339419, Press = -0.371966048194731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13871.187 -13871.187 -14014.051 -14014.051 276.37949 276.37949 47899.079 47899.079 710.85647 710.85647 36000 -13873.795 -13873.795 -14015.671 -14015.671 274.46867 274.46867 47932.506 47932.506 -433.96892 -433.96892 Loop time of 13.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 6.372 ns/day, 3.767 hours/ns, 73.745 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.274 | 13.274 | 13.274 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059557 | 0.059557 | 0.059557 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18667 | 0.18667 | 0.18667 | 0.0 | 1.38 Other | | 0.03972 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521418 ave 521418 max 521418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521418 Ave neighs/atom = 130.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.791117991351, Press = -0.315596606248262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13873.795 -13873.795 -14015.671 -14015.671 274.46867 274.46867 47932.506 47932.506 -433.96892 -433.96892 37000 -13871.938 -13871.938 -14013.462 -14013.462 273.78964 273.78964 47934.021 47934.021 -258.55561 -258.55561 Loop time of 13.2165 on 1 procs for 1000 steps with 4000 atoms Performance: 6.537 ns/day, 3.671 hours/ns, 75.663 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040058 | 0.040058 | 0.040058 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22685 | 0.22685 | 0.22685 | 0.0 | 1.72 Other | | 0.04031 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521098 ave 521098 max 521098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521098 Ave neighs/atom = 130.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.834257449406, Press = 0.785131463434708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13871.938 -13871.938 -14013.462 -14013.462 273.78964 273.78964 47934.021 47934.021 -258.55561 -258.55561 38000 -13871.955 -13871.955 -14016.219 -14016.219 279.08811 279.08811 47837.188 47837.188 2201.7623 2201.7623 Loop time of 13.2522 on 1 procs for 1000 steps with 4000 atoms Performance: 6.520 ns/day, 3.681 hours/ns, 75.459 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.77 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20578 | 0.20578 | 0.20578 | 0.0 | 1.55 Other | | 0.01973 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520582 ave 520582 max 520582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520582 Ave neighs/atom = 130.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861290928041, Press = -0.443818562569966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13871.955 -13871.955 -14016.219 -14016.219 279.08811 279.08811 47837.188 47837.188 2201.7623 2201.7623 39000 -13875.532 -13875.532 -14016.53 -14016.53 272.77057 272.77057 47958.157 47958.157 -1282.9685 -1282.9685 Loop time of 14.4154 on 1 procs for 1000 steps with 4000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.370 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.992 | 13.992 | 13.992 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079297 | 0.079297 | 0.079297 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32456 | 0.32456 | 0.32456 | 0.0 | 2.25 Other | | 0.01968 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522394 ave 522394 max 522394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522394 Ave neighs/atom = 130.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.921719683988, Press = -1.44403803515182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13875.532 -13875.532 -14016.53 -14016.53 272.77057 272.77057 47958.157 47958.157 -1282.9685 -1282.9685 40000 -13872.149 -13872.149 -14014.506 -14014.506 275.39875 275.39875 47953.289 47953.289 -889.12696 -889.12696 Loop time of 12.4712 on 1 procs for 1000 steps with 4000 atoms Performance: 6.928 ns/day, 3.464 hours/ns, 80.185 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039619 | 0.039619 | 0.039619 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2255 | 0.2255 | 0.2255 | 0.0 | 1.81 Other | | 0.01974 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521514 ave 521514 max 521514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521514 Ave neighs/atom = 130.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.928483881059, Press = 0.205074999965786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13872.149 -13872.149 -14014.506 -14014.506 275.39875 275.39875 47953.289 47953.289 -889.12696 -889.12696 41000 -13874.357 -13874.357 -14015.93 -14015.93 273.8837 273.8837 47925.976 47925.976 -283.12514 -283.12514 Loop time of 12.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 7.020 ns/day, 3.419 hours/ns, 81.250 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.958 | 11.958 | 11.958 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095163 | 0.095163 | 0.095163 | 0.0 | 0.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23481 | 0.23481 | 0.23481 | 0.0 | 1.91 Other | | 0.01964 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520964 ave 520964 max 520964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520964 Ave neighs/atom = 130.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.895678442801, Press = -0.332243725036626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13874.357 -13874.357 -14015.93 -14015.93 273.8837 273.8837 47925.976 47925.976 -283.12514 -283.12514 42000 -13874.439 -13874.439 -14016.969 -14016.969 275.73401 275.73401 47948.703 47948.703 -1014.1887 -1014.1887 Loop time of 12.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 6.910 ns/day, 3.473 hours/ns, 79.982 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.22 | 12.22 | 12.22 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039424 | 0.039424 | 0.039424 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20394 | 0.20394 | 0.20394 | 0.0 | 1.63 Other | | 0.0395 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520864 ave 520864 max 520864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520864 Ave neighs/atom = 130.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.927469252829, Press = -0.572515517065273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13874.439 -13874.439 -14016.969 -14016.969 275.73401 275.73401 47948.703 47948.703 -1014.1887 -1014.1887 43000 -13870.541 -13870.541 -14014.485 -14014.485 278.46984 278.46984 47894.758 47894.758 737.21424 737.21424 Loop time of 12.1696 on 1 procs for 1000 steps with 4000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.172 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.771 | 11.771 | 11.771 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079353 | 0.079353 | 0.079353 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27967 | 0.27967 | 0.27967 | 0.0 | 2.30 Other | | 0.03964 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521568 ave 521568 max 521568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521568 Ave neighs/atom = 130.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.980335690994, Press = 0.968999505280019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13870.541 -13870.541 -14014.485 -14014.485 278.46984 278.46984 47894.758 47894.758 737.21424 737.21424 44000 -13875.668 -13875.668 -14017.607 -14017.607 274.59124 274.59124 47873.402 47873.402 997.67217 997.67217 Loop time of 12.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 6.844 ns/day, 3.506 hours/ns, 79.218 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.282 | 12.282 | 12.282 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080595 | 0.080595 | 0.080595 | 0.0 | 0.64 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22103 | 0.22103 | 0.22103 | 0.0 | 1.75 Other | | 0.03942 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521352 ave 521352 max 521352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521352 Ave neighs/atom = 130.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.966238032076, Press = -1.4697497925596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13875.668 -13875.668 -14017.607 -14017.607 274.59124 274.59124 47873.402 47873.402 997.67217 997.67217 45000 -13875.879 -13875.879 -14015.503 -14015.503 270.11287 270.11287 47967.84 47967.84 -1475.8041 -1475.8041 Loop time of 11.5471 on 1 procs for 1000 steps with 4000 atoms Performance: 7.482 ns/day, 3.208 hours/ns, 86.602 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.304 | 11.304 | 11.304 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039152 | 0.039152 | 0.039152 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18435 | 0.18435 | 0.18435 | 0.0 | 1.60 Other | | 0.01952 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521860 ave 521860 max 521860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521860 Ave neighs/atom = 130.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 47918.7299822648 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0