# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049999862909317*${_u_distance} variable latticeconst_converted equal 4.049999862909317*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999986290932 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000467062 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.1182541106 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1182541106/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1182541106/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1182541106/(1*1*${_u_distance}) variable V0_metal equal 66430.1182541106/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.1182541106*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.1182541106 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66430.118 66430.118 2270.2237 2270.2237 1000 -13142.035 -13142.035 -13284.666 -13284.666 275.92933 275.92933 67237.096 67237.096 1331.1071 1331.1071 Loop time of 38.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.621 hours/ns, 26.154 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.63 | 37.63 | 37.63 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11405 | 0.11405 | 0.11405 | 0.0 | 0.30 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.46833 | 0.46833 | 0.46833 | 0.0 | 1.22 Other | | 0.02253 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13142.035 -13142.035 -13284.666 -13284.666 275.92933 275.92933 67237.096 67237.096 1331.1071 1331.1071 2000 -13156.324 -13156.324 -13294.222 -13294.222 266.77321 266.77321 67221.718 67221.718 893.82135 893.82135 Loop time of 39.61 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.003 hours/ns, 25.246 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.067 | 39.067 | 39.067 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33763 | 0.33763 | 0.33763 | 0.0 | 0.85 Other | | 0.08216 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669568 ave 669568 max 669568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669568 Ave neighs/atom = 167.392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13156.324 -13156.324 -13294.222 -13294.222 266.77321 266.77321 67221.718 67221.718 893.82135 893.82135 3000 -13145.817 -13145.817 -13291.642 -13291.642 282.10917 282.10917 67268.386 67268.386 533.70531 533.70531 Loop time of 37.8158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.504 hours/ns, 26.444 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.232 | 37.232 | 37.232 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38786 | 0.38786 | 0.38786 | 0.0 | 1.03 Other | | 0.04234 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670054 ave 670054 max 670054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670054 Ave neighs/atom = 167.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13145.817 -13145.817 -13291.642 -13291.642 282.10917 282.10917 67268.386 67268.386 533.70531 533.70531 4000 -13154.62 -13154.62 -13294.974 -13294.974 271.5244 271.5244 67300.725 67300.725 -18.072435 -18.072435 Loop time of 39.5261 on 1 procs for 1000 steps with 4000 atoms Performance: 2.186 ns/day, 10.979 hours/ns, 25.300 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.859 | 38.859 | 38.859 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17613 | 0.17613 | 0.17613 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46877 | 0.46877 | 0.46877 | 0.0 | 1.19 Other | | 0.02206 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670234 ave 670234 max 670234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670234 Ave neighs/atom = 167.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13154.62 -13154.62 -13294.974 -13294.974 271.5244 271.5244 67300.725 67300.725 -18.072435 -18.072435 5000 -13147.675 -13147.675 -13289.598 -13289.598 274.56074 274.56074 67354.094 67354.094 -354.35618 -354.35618 Loop time of 35.9418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.404 ns/day, 9.984 hours/ns, 27.823 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.338 | 35.338 | 35.338 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1938 | 0.1938 | 0.1938 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36833 | 0.36833 | 0.36833 | 0.0 | 1.02 Other | | 0.04199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669992 ave 669992 max 669992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669992 Ave neighs/atom = 167.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 277.024054265974, Press = 122.943827992165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13147.675 -13147.675 -13289.598 -13289.598 274.56074 274.56074 67354.094 67354.094 -354.35618 -354.35618 6000 -13153.639 -13153.639 -13293.435 -13293.435 270.44424 270.44424 67348.644 67348.644 -496.01805 -496.01805 Loop time of 37.7539 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.487 hours/ns, 26.487 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.213 | 37.213 | 37.213 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093774 | 0.093774 | 0.093774 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38517 | 0.38517 | 0.38517 | 0.0 | 1.02 Other | | 0.06218 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668406 ave 668406 max 668406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668406 Ave neighs/atom = 167.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.996633922344, Press = -4.4167561090576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13153.639 -13153.639 -13293.435 -13293.435 270.44424 270.44424 67348.644 67348.644 -496.01805 -496.01805 7000 -13149.469 -13149.469 -13291.93 -13291.93 275.60214 275.60214 67384.789 67384.789 -700.77241 -700.77241 Loop time of 36.6026 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.167 hours/ns, 27.320 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.057 | 36.057 | 36.057 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.31 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36963 | 0.36963 | 0.36963 | 0.0 | 1.01 Other | | 0.06229 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668688 ave 668688 max 668688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668688 Ave neighs/atom = 167.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366902261674, Press = -9.82177238436244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13149.469 -13149.469 -13291.93 -13291.93 275.60214 275.60214 67384.789 67384.789 -700.77241 -700.77241 8000 -13156.507 -13156.507 -13292.188 -13292.188 262.48496 262.48496 67380.785 67380.785 -793.02707 -793.02707 Loop time of 32.958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.342 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.356 | 32.356 | 32.356 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13301 | 0.13301 | 0.13301 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3715 | 0.3715 | 0.3715 | 0.0 | 1.13 Other | | 0.0978 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667752 ave 667752 max 667752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667752 Ave neighs/atom = 166.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.717278854049, Press = -7.35473435964832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13156.507 -13156.507 -13292.188 -13292.188 262.48496 262.48496 67380.785 67380.785 -793.02707 -793.02707 9000 -13151.428 -13151.428 -13294.126 -13294.126 276.05913 276.05913 67367.3 67367.3 -715.18128 -715.18128 Loop time of 31.7039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.725 ns/day, 8.807 hours/ns, 31.542 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.095 | 31.095 | 31.095 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41287 | 0.41287 | 0.41287 | 0.0 | 1.30 Other | | 0.04211 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668052 ave 668052 max 668052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668052 Ave neighs/atom = 167.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761244973135, Press = -5.48296486110295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13151.428 -13151.428 -13294.126 -13294.126 276.05913 276.05913 67367.3 67367.3 -715.18128 -715.18128 10000 -13144.723 -13144.723 -13287.4 -13287.4 276.01837 276.01837 67365.497 67365.497 -240.59868 -240.59868 Loop time of 33.9794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.439 hours/ns, 29.430 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.474 | 33.474 | 33.474 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073482 | 0.073482 | 0.073482 | 0.0 | 0.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.40962 | 0.40962 | 0.40962 | 0.0 | 1.21 Other | | 0.02181 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668854 ave 668854 max 668854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668854 Ave neighs/atom = 167.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.984154603072, Press = 0.219387891788594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13144.723 -13144.723 -13287.4 -13287.4 276.01837 276.01837 67365.497 67365.497 -240.59868 -240.59868 11000 -13151.818 -13151.818 -13290.342 -13290.342 267.9844 267.9844 67294.361 67294.361 232.16722 232.16722 Loop time of 33.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.991 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.933 | 32.933 | 32.933 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23392 | 0.23392 | 0.23392 | 0.0 | 0.70 Other | | 0.04185 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667758 ave 667758 max 667758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667758 Ave neighs/atom = 166.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.264554840806, Press = 0.768661263274719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13151.818 -13151.818 -13290.342 -13290.342 267.9844 267.9844 67294.361 67294.361 232.16722 232.16722 12000 -13144.469 -13144.469 -13289.291 -13289.291 280.16925 280.16925 67277.024 67277.024 587.37313 587.37313 Loop time of 35.1637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.457 ns/day, 9.768 hours/ns, 28.438 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.565 | 34.565 | 34.565 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18395 | 0.18395 | 0.18395 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3527 | 0.3527 | 0.3527 | 0.0 | 1.00 Other | | 0.06231 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669176 ave 669176 max 669176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669176 Ave neighs/atom = 167.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45400962921, Press = 1.81705683541204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13144.469 -13144.469 -13289.291 -13289.291 280.16925 280.16925 67277.024 67277.024 587.37313 587.37313 13000 -13150.865 -13150.865 -13292.98 -13292.98 274.93069 274.93069 67205.54 67205.54 1164.6918 1164.6918 Loop time of 33.2999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.250 hours/ns, 30.030 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.67 | 32.67 | 32.67 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19478 | 0.19478 | 0.19478 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.39364 | 0.39364 | 0.39364 | 0.0 | 1.18 Other | | 0.04191 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669720 ave 669720 max 669720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669720 Ave neighs/atom = 167.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.520418332549, Press = 1.17615708547774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13150.865 -13150.865 -13292.98 -13292.98 274.93069 274.93069 67205.54 67205.54 1164.6918 1164.6918 14000 -13151.456 -13151.456 -13292.448 -13292.448 272.75786 272.75786 67237.424 67237.424 819.28862 819.28862 Loop time of 35.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.449 ns/day, 9.799 hours/ns, 28.346 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.771 | 34.771 | 34.771 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13314 | 0.13314 | 0.13314 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33177 | 0.33177 | 0.33177 | 0.0 | 0.94 Other | | 0.04189 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671550 ave 671550 max 671550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671550 Ave neighs/atom = 167.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.50314879053, Press = 1.303144088644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13151.456 -13151.456 -13292.448 -13292.448 272.75786 272.75786 67237.424 67237.424 819.28862 819.28862 15000 -13150.12 -13150.12 -13292.307 -13292.307 275.06976 275.06976 67257.271 67257.271 609.39399 609.39399 Loop time of 33.3883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.275 hours/ns, 29.951 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.843 | 32.843 | 32.843 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073694 | 0.073694 | 0.073694 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38938 | 0.38938 | 0.38938 | 0.0 | 1.17 Other | | 0.08211 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670048 ave 670048 max 670048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670048 Ave neighs/atom = 167.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432511799844, Press = 0.972483191425694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13150.12 -13150.12 -13292.307 -13292.307 275.06976 275.06976 67257.271 67257.271 609.39399 609.39399 16000 -13151.346 -13151.346 -13293.008 -13293.008 274.05396 274.05396 67227.328 67227.328 873.71067 873.71067 Loop time of 31.0732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.182 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.54 | 30.54 | 30.54 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35056 | 0.35056 | 0.35056 | 0.0 | 1.13 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669838 ave 669838 max 669838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669838 Ave neighs/atom = 167.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.393083096226, Press = 1.37172581172838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13151.346 -13151.346 -13293.008 -13293.008 274.05396 274.05396 67227.328 67227.328 873.71067 873.71067 17000 -13148.327 -13148.327 -13291.285 -13291.285 276.56103 276.56103 67246.894 67246.894 865.16072 865.16072 Loop time of 33.4297 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.286 hours/ns, 29.914 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.962 | 32.962 | 32.962 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093467 | 0.093467 | 0.093467 | 0.0 | 0.28 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.35234 | 0.35234 | 0.35234 | 0.0 | 1.05 Other | | 0.02214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670436 ave 670436 max 670436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670436 Ave neighs/atom = 167.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.48316902759, Press = 1.21196313359053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13148.327 -13148.327 -13291.285 -13291.285 276.56103 276.56103 67246.894 67246.894 865.16072 865.16072 18000 -13151.103 -13151.103 -13293.29 -13293.29 275.07027 275.07027 67242.421 67242.421 780.24122 780.24122 Loop time of 38.3775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.251 ns/day, 10.660 hours/ns, 26.057 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.779 | 37.779 | 37.779 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083728 | 0.083728 | 0.083728 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45281 | 0.45281 | 0.45281 | 0.0 | 1.18 Other | | 0.06192 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670482 ave 670482 max 670482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670482 Ave neighs/atom = 167.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.542704975194, Press = 1.63805486420376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13151.103 -13151.103 -13293.29 -13293.29 275.07027 275.07027 67242.421 67242.421 780.24122 780.24122 19000 -13150.512 -13150.512 -13290.103 -13290.103 270.04854 270.04854 67218.939 67218.939 1171.9773 1171.9773 Loop time of 36.8276 on 1 procs for 1000 steps with 4000 atoms Performance: 2.346 ns/day, 10.230 hours/ns, 27.154 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.281 | 36.281 | 36.281 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32092 | 0.32092 | 0.32092 | 0.0 | 0.87 Other | | 0.07211 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670568 ave 670568 max 670568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670568 Ave neighs/atom = 167.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.630082480319, Press = 1.91247732951814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13150.512 -13150.512 -13290.103 -13290.103 270.04854 270.04854 67218.939 67218.939 1171.9773 1171.9773 20000 -13151.906 -13151.906 -13289.397 -13289.397 265.98609 265.98609 67195.797 67195.797 1416.1972 1416.1972 Loop time of 34.9789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.716 hours/ns, 28.589 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.415 | 34.415 | 34.415 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38767 | 0.38767 | 0.38767 | 0.0 | 1.11 Other | | 0.0423 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670488 ave 670488 max 670488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670488 Ave neighs/atom = 167.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.587841430161, Press = 2.46005081734864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13151.906 -13151.906 -13289.397 -13289.397 265.98609 265.98609 67195.797 67195.797 1416.1972 1416.1972 21000 -13150.236 -13150.236 -13292.87 -13292.87 275.93504 275.93504 67198.339 67198.339 1266.5162 1266.5162 Loop time of 32.613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.059 hours/ns, 30.663 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.041 | 32.041 | 32.041 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17606 | 0.17606 | 0.17606 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35418 | 0.35418 | 0.35418 | 0.0 | 1.09 Other | | 0.04177 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670844 ave 670844 max 670844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670844 Ave neighs/atom = 167.711 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.562488767411, Press = 1.90334370462978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13150.236 -13150.236 -13292.87 -13292.87 275.93504 275.93504 67198.339 67198.339 1266.5162 1266.5162 22000 -13150.357 -13150.357 -13292.593 -13292.593 275.16621 275.16621 67280.911 67280.911 326.20045 326.20045 Loop time of 34.3908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.512 ns/day, 9.553 hours/ns, 29.078 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.659 | 33.659 | 33.659 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27639 | 0.27639 | 0.27639 | 0.0 | 0.80 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43323 | 0.43323 | 0.43323 | 0.0 | 1.26 Other | | 0.02207 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671036 ave 671036 max 671036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671036 Ave neighs/atom = 167.759 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.539297852291, Press = 0.843457208576744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13150.357 -13150.357 -13292.593 -13292.593 275.16621 275.16621 67280.911 67280.911 326.20045 326.20045 23000 -13151.524 -13151.524 -13290.591 -13290.591 269.03493 269.03493 67308.291 67308.291 161.18978 161.18978 Loop time of 33.2505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.236 hours/ns, 30.075 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.58 | 32.58 | 32.58 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4944 | 0.4944 | 0.4944 | 0.0 | 1.49 Other | | 0.06252 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669854 ave 669854 max 669854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669854 Ave neighs/atom = 167.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.504080325136, Press = 1.33319068768714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13151.524 -13151.524 -13290.591 -13290.591 269.03493 269.03493 67308.291 67308.291 161.18978 161.18978 24000 -13146.028 -13146.028 -13291.502 -13291.502 281.42925 281.42925 67340.741 67340.741 -148.93434 -148.93434 Loop time of 31.9029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.345 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.433 | 31.433 | 31.433 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093917 | 0.093917 | 0.093917 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33311 | 0.33311 | 0.33311 | 0.0 | 1.04 Other | | 0.0424 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669464 ave 669464 max 669464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669464 Ave neighs/atom = 167.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.540698900838, Press = 1.27803868368185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13146.028 -13146.028 -13291.502 -13291.502 281.42925 281.42925 67340.741 67340.741 -148.93434 -148.93434 25000 -13150.32 -13150.32 -13292.837 -13292.837 275.70841 275.70841 67298.487 67298.487 132.97201 132.97201 Loop time of 30.575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.493 hours/ns, 32.706 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.085 | 30.085 | 30.085 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073649 | 0.073649 | 0.073649 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3938 | 0.3938 | 0.3938 | 0.0 | 1.29 Other | | 0.02227 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668770 ave 668770 max 668770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668770 Ave neighs/atom = 167.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.469782837663, Press = 2.29964651109747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13150.32 -13150.32 -13292.837 -13292.837 275.70841 275.70841 67298.487 67298.487 132.97201 132.97201 26000 -13155.261 -13155.261 -13296.587 -13296.587 273.40573 273.40573 67287.192 67287.192 -31.234724 -31.234724 Loop time of 27.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.088 ns/day, 7.771 hours/ns, 35.745 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.518 | 27.518 | 27.518 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093118 | 0.093118 | 0.093118 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34285 | 0.34285 | 0.34285 | 0.0 | 1.23 Other | | 0.02195 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669460 ave 669460 max 669460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669460 Ave neighs/atom = 167.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.415182392466, Press = 3.03649041165923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13155.261 -13155.261 -13296.587 -13296.587 273.40573 273.40573 67287.192 67287.192 -31.234724 -31.234724 27000 -13148.503 -13148.503 -13290.082 -13290.082 273.89484 273.89484 67337.483 67337.483 -164.18414 -164.18414 Loop time of 25.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 3.353 ns/day, 7.159 hours/ns, 38.802 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.294 | 25.294 | 25.294 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093772 | 0.093772 | 0.093772 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32806 | 0.32806 | 0.32806 | 0.0 | 1.27 Other | | 0.05534 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670466 ave 670466 max 670466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670466 Ave neighs/atom = 167.617 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.345703802759, Press = 2.10312844059668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13148.503 -13148.503 -13290.082 -13290.082 273.89484 273.89484 67337.483 67337.483 -164.18414 -164.18414 28000 -13154.135 -13154.135 -13294.691 -13294.691 271.91546 271.91546 67315.111 67315.111 -134.65043 -134.65043 Loop time of 28.5406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.038 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.993 | 27.993 | 27.993 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073271 | 0.073271 | 0.073271 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45249 | 0.45249 | 0.45249 | 0.0 | 1.59 Other | | 0.02215 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668822 ave 668822 max 668822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668822 Ave neighs/atom = 167.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.3735530537, Press = 1.42841768993953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13154.135 -13154.135 -13294.691 -13294.691 271.91546 271.91546 67315.111 67315.111 -134.65043 -134.65043 29000 -13148.323 -13148.323 -13292.127 -13292.127 278.19773 278.19773 67321.205 67321.205 -95.769398 -95.769398 Loop time of 21.3102 on 1 procs for 1000 steps with 4000 atoms Performance: 4.054 ns/day, 5.919 hours/ns, 46.926 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.962 | 20.962 | 20.962 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074191 | 0.074191 | 0.074191 | 0.0 | 0.35 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25161 | 0.25161 | 0.25161 | 0.0 | 1.18 Other | | 0.02198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669400 ave 669400 max 669400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669400 Ave neighs/atom = 167.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396834192174, Press = 1.19120207735073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13148.323 -13148.323 -13292.127 -13292.127 278.19773 278.19773 67321.205 67321.205 -95.769398 -95.769398 30000 -13152.695 -13152.695 -13291.352 -13291.352 268.24213 268.24213 67296.848 67296.848 173.84436 173.84436 Loop time of 21.4673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.025 ns/day, 5.963 hours/ns, 46.583 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.12 | 21.12 | 21.12 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073698 | 0.073698 | 0.073698 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23148 | 0.23148 | 0.23148 | 0.0 | 1.08 Other | | 0.04181 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668854 ave 668854 max 668854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668854 Ave neighs/atom = 167.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432352179824, Press = 1.34412392866535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13152.695 -13152.695 -13291.352 -13291.352 268.24213 268.24213 67296.848 67296.848 173.84436 173.84436 31000 -13148.032 -13148.032 -13291.147 -13291.147 276.86598 276.86598 67251.753 67251.753 786.54516 786.54516 Loop time of 23.3415 on 1 procs for 1000 steps with 4000 atoms Performance: 3.702 ns/day, 6.484 hours/ns, 42.842 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.952 | 22.952 | 22.952 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053385 | 0.053385 | 0.053385 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2939 | 0.2939 | 0.2939 | 0.0 | 1.26 Other | | 0.04231 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669406 ave 669406 max 669406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669406 Ave neighs/atom = 167.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41438431404, Press = 2.3065471334713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13148.032 -13148.032 -13291.147 -13291.147 276.86598 276.86598 67251.753 67251.753 786.54516 786.54516 32000 -13150.753 -13150.753 -13293.242 -13293.242 275.65375 275.65375 67255.807 67255.807 547.24193 547.24193 Loop time of 21.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.054 hours/ns, 45.882 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.414 | 21.414 | 21.414 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074319 | 0.074319 | 0.074319 | 0.0 | 0.34 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.26387 | 0.26387 | 0.26387 | 0.0 | 1.21 Other | | 0.04255 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669934 ave 669934 max 669934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669934 Ave neighs/atom = 167.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.465210093053, Press = 1.49548621197871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13150.753 -13150.753 -13293.242 -13293.242 275.65375 275.65375 67255.807 67255.807 547.24193 547.24193 33000 -13145.15 -13145.15 -13289.727 -13289.727 279.69427 279.69427 67308.862 67308.862 145.84479 145.84479 Loop time of 24.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 3.488 ns/day, 6.882 hours/ns, 40.365 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.24 | 24.24 | 24.24 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098901 | 0.098901 | 0.098901 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39261 | 0.39261 | 0.39261 | 0.0 | 1.58 Other | | 0.04226 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670598 ave 670598 max 670598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670598 Ave neighs/atom = 167.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.491575139457, Press = 0.997728427739793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13145.15 -13145.15 -13289.727 -13289.727 279.69427 279.69427 67308.862 67308.862 145.84479 145.84479 34000 -13152.529 -13152.529 -13294.183 -13294.183 274.04003 274.04003 67300.904 67300.904 -19.071917 -19.071917 Loop time of 21.045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.105 ns/day, 5.846 hours/ns, 47.517 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.708 | 20.708 | 20.708 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053306 | 0.053306 | 0.053306 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24207 | 0.24207 | 0.24207 | 0.0 | 1.15 Other | | 0.0419 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669194 ave 669194 max 669194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669194 Ave neighs/atom = 167.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.523641324154, Press = 0.620716400729646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13152.529 -13152.529 -13294.183 -13294.183 274.04003 274.04003 67300.904 67300.904 -19.071917 -19.071917 35000 -13147.292 -13147.292 -13288.265 -13288.265 272.72168 272.72168 67314.37 67314.37 192.03757 192.03757 Loop time of 20.3652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.657 hours/ns, 49.103 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.996 | 19.996 | 19.996 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074017 | 0.074017 | 0.074017 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27282 | 0.27282 | 0.27282 | 0.0 | 1.34 Other | | 0.02238 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670008 ave 670008 max 670008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670008 Ave neighs/atom = 167.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.557189448779, Press = 1.0387157654339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13147.292 -13147.292 -13288.265 -13288.265 272.72168 272.72168 67314.37 67314.37 192.03757 192.03757 36000 -13149.75 -13149.75 -13294.496 -13294.496 280.02084 280.02084 67336.361 67336.361 -362.20456 -362.20456 Loop time of 19.2156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.041 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.928 | 18.928 | 18.928 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093553 | 0.093553 | 0.093553 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17262 | 0.17262 | 0.17262 | 0.0 | 0.90 Other | | 0.0218 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669214 ave 669214 max 669214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669214 Ave neighs/atom = 167.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.519892552579, Press = 2.1970083525103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13149.75 -13149.75 -13294.496 -13294.496 280.02084 280.02084 67336.361 67336.361 -362.20456 -362.20456 37000 -13155.026 -13155.026 -13294.77 -13294.77 270.34412 270.34412 67335.552 67335.552 -511.53883 -511.53883 Loop time of 18.7205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.417 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.392 | 18.392 | 18.392 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1926 | 0.1926 | 0.1926 | 0.0 | 1.03 Other | | 0.0221 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669852 ave 669852 max 669852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669852 Ave neighs/atom = 167.463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483436419049, Press = 0.87810642098704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13155.026 -13155.026 -13294.77 -13294.77 270.34412 270.34412 67335.552 67335.552 -511.53883 -511.53883 38000 -13148.286 -13148.286 -13289.423 -13289.423 273.04006 273.04006 67333.449 67333.449 -134.0268 -134.0268 Loop time of 17.6714 on 1 procs for 1000 steps with 4000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.589 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.364 | 17.364 | 17.364 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073483 | 0.073483 | 0.073483 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21172 | 0.21172 | 0.21172 | 0.0 | 1.20 Other | | 0.02203 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669394 ave 669394 max 669394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669394 Ave neighs/atom = 167.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.428451086122, Press = 0.697530756855777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13148.286 -13148.286 -13289.423 -13289.423 273.04006 273.04006 67333.449 67333.449 -134.0268 -134.0268 39000 -13153.163 -13153.163 -13294.781 -13294.781 273.97022 273.97022 67313.15 67313.15 -175.3569 -175.3569 Loop time of 22.2296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.887 ns/day, 6.175 hours/ns, 44.985 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.892 | 21.892 | 21.892 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05379 | 0.05379 | 0.05379 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26217 | 0.26217 | 0.26217 | 0.0 | 1.18 Other | | 0.02189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669280 ave 669280 max 669280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669280 Ave neighs/atom = 167.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.395945862722, Press = 0.264453504185601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13153.163 -13153.163 -13294.781 -13294.781 273.97022 273.97022 67313.15 67313.15 -175.3569 -175.3569 40000 -13154.359 -13154.359 -13293.199 -13293.199 268.59386 268.59386 67351.728 67351.728 -589.89841 -589.89841 Loop time of 24.9625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.461 ns/day, 6.934 hours/ns, 40.060 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.574 | 24.574 | 24.574 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13391 | 0.13391 | 0.13391 | 0.0 | 0.54 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23259 | 0.23259 | 0.23259 | 0.0 | 0.93 Other | | 0.02207 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670302 ave 670302 max 670302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670302 Ave neighs/atom = 167.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376422045249, Press = 0.131977865758741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13154.359 -13154.359 -13293.199 -13293.199 268.59386 268.59386 67351.728 67351.728 -589.89841 -589.89841 41000 -13148.387 -13148.387 -13290.724 -13290.724 275.35978 275.35978 67399.431 67399.431 -917.02357 -917.02357 Loop time of 24.3442 on 1 procs for 1000 steps with 4000 atoms Performance: 3.549 ns/day, 6.762 hours/ns, 41.078 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.943 | 23.943 | 23.943 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074482 | 0.074482 | 0.074482 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25403 | 0.25403 | 0.25403 | 0.0 | 1.04 Other | | 0.07231 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669020 ave 669020 max 669020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669020 Ave neighs/atom = 167.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376418767365, Press = -0.00142225446371897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13148.387 -13148.387 -13290.724 -13290.724 275.35978 275.35978 67399.431 67399.431 -917.02357 -917.02357 42000 -13150.316 -13150.316 -13289.805 -13289.805 269.85187 269.85187 67392.66 67392.66 -847.59454 -847.59454 Loop time of 24.6453 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.846 hours/ns, 40.576 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.258 | 24.258 | 24.258 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25171 | 0.25171 | 0.25171 | 0.0 | 1.02 Other | | 0.02186 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668036 ave 668036 max 668036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668036 Ave neighs/atom = 167.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.333516376872, Press = 0.244176993847275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13150.316 -13150.316 -13289.805 -13289.805 269.85187 269.85187 67392.66 67392.66 -847.59454 -847.59454 43000 -13152.928 -13152.928 -13293.748 -13293.748 272.42475 272.42475 67411.619 67411.619 -1182.6526 -1182.6526 Loop time of 22.4237 on 1 procs for 1000 steps with 4000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.596 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.115 | 22.115 | 22.115 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053883 | 0.053883 | 0.053883 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23277 | 0.23277 | 0.23277 | 0.0 | 1.04 Other | | 0.02231 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668370 ave 668370 max 668370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668370 Ave neighs/atom = 167.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.3142732327, Press = 0.264260436039111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13152.928 -13152.928 -13293.748 -13293.748 272.42475 272.42475 67411.619 67411.619 -1182.6526 -1182.6526 44000 -13149.801 -13149.801 -13290.509 -13290.509 272.2087 272.2087 67469.003 67469.003 -1667.5167 -1667.5167 Loop time of 22.3859 on 1 procs for 1000 steps with 4000 atoms Performance: 3.860 ns/day, 6.218 hours/ns, 44.671 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.037 | 22.037 | 22.037 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07385 | 0.07385 | 0.07385 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25312 | 0.25312 | 0.25312 | 0.0 | 1.13 Other | | 0.02211 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668308 ave 668308 max 668308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668308 Ave neighs/atom = 167.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.280529557478, Press = 0.53589565183975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13149.801 -13149.801 -13290.509 -13290.509 272.2087 272.2087 67469.003 67469.003 -1667.5167 -1667.5167 45000 -13158.208 -13158.208 -13295.843 -13295.843 266.26437 266.26437 67325.263 67325.263 -449.4981 -449.4981 Loop time of 20.7395 on 1 procs for 1000 steps with 4000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.217 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.431 | 20.431 | 20.431 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053507 | 0.053507 | 0.053507 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2325 | 0.2325 | 0.2325 | 0.0 | 1.12 Other | | 0.02198 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666792 ave 666792 max 666792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666792 Ave neighs/atom = 166.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.257744761547, Press = 0.287953827947264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13158.208 -13158.208 -13295.843 -13295.843 266.26437 266.26437 67325.263 67325.263 -449.4981 -449.4981 46000 -13149.263 -13149.263 -13292.013 -13292.013 276.16056 276.16056 67350.651 67350.651 -485.52152 -485.52152 Loop time of 24.0267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.596 ns/day, 6.674 hours/ns, 41.620 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.623 | 23.623 | 23.623 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067574 | 0.067574 | 0.067574 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31355 | 0.31355 | 0.31355 | 0.0 | 1.31 Other | | 0.02208 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670052 ave 670052 max 670052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670052 Ave neighs/atom = 167.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67313.3305309128 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0