# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9211411714553863*${_u_distance} variable latticeconst_converted equal 3.9211411714553863*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92114117145539 Lattice spacing in x,y,z = 3.92114 3.92114 3.92114 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000351191 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 pair_coeff * * Pd mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60288.9104073646 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.9104073646/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.9104073646/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.9104073646/(1*1*${_u_distance}) variable V0_metal equal 60288.9104073646/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60288.9104073646*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60288.9104073646 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20622.242 -20622.242 -20794.451 -20794.451 333.15 333.15 60288.91 60288.91 3051.007 3051.007 1000 -20443.456 -20443.456 -20625.05 -20625.05 351.30524 351.30524 60294.077 60294.077 3825.8174 3825.8174 Loop time of 28.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.924 hours/ns, 35.053 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.163 | 28.163 | 28.163 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093804 | 0.093804 | 0.093804 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22994 | 0.22994 | 0.22994 | 0.0 | 0.81 Other | | 0.04141 | | | 0.15 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20443.456 -20443.456 -20625.05 -20625.05 351.30524 351.30524 60294.077 60294.077 3825.8174 3825.8174 2000 -20452.179 -20452.179 -20624.171 -20624.171 332.72895 332.72895 60349.611 60349.611 773.79315 773.79315 Loop time of 34.1288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.480 hours/ns, 29.301 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.629 | 33.629 | 33.629 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14101 | 0.14101 | 0.14101 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31308 | 0.31308 | 0.31308 | 0.0 | 0.92 Other | | 0.04555 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800394 ave 800394 max 800394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800394 Ave neighs/atom = 200.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20452.179 -20452.179 -20624.171 -20624.171 332.72895 332.72895 60349.611 60349.611 773.79315 773.79315 3000 -20452.458 -20452.458 -20627.97 -20627.97 339.53952 339.53952 60368.266 60368.266 -380.80229 -380.80229 Loop time of 38.741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.761 hours/ns, 25.812 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.274 | 38.274 | 38.274 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31187 | 0.31187 | 0.31187 | 0.0 | 0.81 Other | | 0.02201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800310 ave 800310 max 800310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800310 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -20452.458 -20452.458 -20627.97 -20627.97 339.53952 339.53952 60368.266 60368.266 -380.80229 -380.80229 4000 -20448.539 -20448.539 -20630.654 -20630.654 352.31366 352.31366 60380.629 60380.629 -1401.192 -1401.192 Loop time of 37.2986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.361 hours/ns, 26.811 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.659 | 36.659 | 36.659 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16355 | 0.16355 | 0.16355 | 0.0 | 0.44 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.415 | 0.415 | 0.415 | 0.0 | 1.11 Other | | 0.06136 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800322 ave 800322 max 800322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800322 Ave neighs/atom = 200.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -20448.539 -20448.539 -20630.654 -20630.654 352.31366 352.31366 60380.629 60380.629 -1401.192 -1401.192 5000 -20452.562 -20452.562 -20621.041 -20621.041 325.93467 325.93467 60351.348 60351.348 553.05508 553.05508 Loop time of 37.1199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.940 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.603 | 36.603 | 36.603 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34206 | 0.34206 | 0.34206 | 0.0 | 0.92 Other | | 0.04125 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800298 ave 800298 max 800298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800298 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.912398772928, Press = -22.1089517986735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -20452.562 -20452.562 -20621.041 -20621.041 325.93467 325.93467 60351.348 60351.348 553.05508 553.05508 6000 -20451.079 -20451.079 -20623.682 -20623.682 333.9122 333.9122 60355.141 60355.141 120.74506 120.74506 Loop time of 37.855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.515 hours/ns, 26.417 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.254 | 37.254 | 37.254 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4268 | 0.4268 | 0.4268 | 0.0 | 1.13 Other | | 0.06122 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800280 ave 800280 max 800280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800280 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.645853583784, Press = -36.2244641203033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -20451.079 -20451.079 -20623.682 -20623.682 333.9122 333.9122 60355.141 60355.141 120.74506 120.74506 7000 -20449.997 -20449.997 -20618.067 -20618.067 325.14271 325.14271 60335.845 60335.845 1369.0256 1369.0256 Loop time of 37.864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.410 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.334 | 37.334 | 37.334 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35636 | 0.35636 | 0.35636 | 0.0 | 0.94 Other | | 0.06114 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800310 ave 800310 max 800310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800310 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.013684586794, Press = -33.8535357377469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -20449.997 -20449.997 -20618.067 -20618.067 325.14271 325.14271 60335.845 60335.845 1369.0256 1369.0256 8000 -20451.42 -20451.42 -20627.6 -20627.6 340.83191 340.83191 60358.59 60358.59 171.88759 171.88759 Loop time of 38.0405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.288 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.22 | 37.22 | 37.22 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 0.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.62562 | 0.62562 | 0.62562 | 0.0 | 1.64 Other | | 0.06141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800376 ave 800376 max 800376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800376 Ave neighs/atom = 200.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.967343625665, Press = -18.7040032508317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -20451.42 -20451.42 -20627.6 -20627.6 340.83191 340.83191 60358.59 60358.59 171.88759 171.88759 9000 -20454.944 -20454.944 -20625.136 -20625.136 329.24864 329.24864 60364.359 60364.359 -495.46832 -495.46832 Loop time of 37.0533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.293 hours/ns, 26.988 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.573 | 36.573 | 36.573 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32619 | 0.32619 | 0.32619 | 0.0 | 0.88 Other | | 0.04139 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800288 ave 800288 max 800288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800288 Ave neighs/atom = 200.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.418889268486, Press = -18.6887312337042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -20454.944 -20454.944 -20625.136 -20625.136 329.24864 329.24864 60364.359 60364.359 -495.46832 -495.46832 10000 -20450.153 -20450.153 -20627.195 -20627.195 342.4995 342.4995 60405.989 60405.989 -3089.8465 -3089.8465 Loop time of 34.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.681 hours/ns, 28.694 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.172 | 34.172 | 34.172 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088399 | 0.088399 | 0.088399 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42838 | 0.42838 | 0.42838 | 0.0 | 1.23 Other | | 0.1617 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800332 ave 800332 max 800332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800332 Ave neighs/atom = 200.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.46853104831, Press = -21.7259906487206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -20450.153 -20450.153 -20627.195 -20627.195 342.4995 342.4995 60405.989 60405.989 -3089.8465 -3089.8465 11000 -20452.013 -20452.013 -20623.509 -20623.509 331.77054 331.77054 60371.91 60371.91 -1099.8745 -1099.8745 Loop time of 35.4475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.847 hours/ns, 28.211 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.945 | 34.945 | 34.945 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35797 | 0.35797 | 0.35797 | 0.0 | 1.01 Other | | 0.02112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800188 ave 800188 max 800188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800188 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.460788849845, Press = -11.0947762311211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -20452.013 -20452.013 -20623.509 -20623.509 331.77054 331.77054 60371.91 60371.91 -1099.8745 -1099.8745 12000 -20451.349 -20451.349 -20625.81 -20625.81 337.50483 337.50483 60375.305 60375.305 -1354.6255 -1354.6255 Loop time of 34.0474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.458 hours/ns, 29.371 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.595 | 33.595 | 33.595 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11525 | 0.11525 | 0.11525 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31603 | 0.31603 | 0.31603 | 0.0 | 0.93 Other | | 0.02099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800366 ave 800366 max 800366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800366 Ave neighs/atom = 200.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.503364234698, Press = -8.40727072619873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -20451.349 -20451.349 -20625.81 -20625.81 337.50483 337.50483 60375.305 60375.305 -1354.6255 -1354.6255 13000 -20452.483 -20452.483 -20621.909 -20621.909 327.76658 327.76658 60368.828 60368.828 -834.14269 -834.14269 Loop time of 36.072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.395 ns/day, 10.020 hours/ns, 27.722 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.591 | 35.591 | 35.591 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34613 | 0.34613 | 0.34613 | 0.0 | 0.96 Other | | 0.0212 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800288 ave 800288 max 800288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800288 Ave neighs/atom = 200.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.322486144455, Press = -4.95269057459015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -20452.483 -20452.483 -20621.909 -20621.909 327.76658 327.76658 60368.828 60368.828 -834.14269 -834.14269 14000 -20456.577 -20456.577 -20626.986 -20626.986 329.66722 329.66722 60365.588 60365.588 -711.2092 -711.2092 Loop time of 31.7948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.832 hours/ns, 31.452 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.325 | 31.325 | 31.325 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092874 | 0.092874 | 0.092874 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33551 | 0.33551 | 0.33551 | 0.0 | 1.06 Other | | 0.04116 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800330 ave 800330 max 800330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800330 Ave neighs/atom = 200.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.384630028903, Press = -8.12231799319108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -20456.577 -20456.577 -20626.986 -20626.986 329.66722 329.66722 60365.588 60365.588 -711.2092 -711.2092 15000 -20452.106 -20452.106 -20621.601 -20621.601 327.90073 327.90073 60370.77 60370.77 -1101.5656 -1101.5656 Loop time of 32.4596 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.017 hours/ns, 30.808 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.04 | 32.04 | 32.04 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1132 | 0.1132 | 0.1132 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28538 | 0.28538 | 0.28538 | 0.0 | 0.88 Other | | 0.02124 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800284 ave 800284 max 800284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800284 Ave neighs/atom = 200.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.260401861205, Press = -10.958352837928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -20452.106 -20452.106 -20621.601 -20621.601 327.90073 327.90073 60370.77 60370.77 -1101.5656 -1101.5656 16000 -20452.304 -20452.304 -20619.917 -20619.917 324.25851 324.25851 60374.408 60374.408 -1343.127 -1343.127 Loop time of 30.8944 on 1 procs for 1000 steps with 4000 atoms Performance: 2.797 ns/day, 8.582 hours/ns, 32.368 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.554 | 30.554 | 30.554 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073395 | 0.073395 | 0.073395 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24563 | 0.24563 | 0.24563 | 0.0 | 0.80 Other | | 0.02113 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800282 ave 800282 max 800282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800282 Ave neighs/atom = 200.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.372468686274, Press = -8.31849189745008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -20452.304 -20452.304 -20619.917 -20619.917 324.25851 324.25851 60374.408 60374.408 -1343.127 -1343.127 17000 -20443.267 -20443.267 -20622.015 -20622.015 345.80026 345.80026 60396.667 60396.667 -2278.6197 -2278.6197 Loop time of 31.3971 on 1 procs for 1000 steps with 4000 atoms Performance: 2.752 ns/day, 8.721 hours/ns, 31.850 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.907 | 30.907 | 30.907 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083858 | 0.083858 | 0.083858 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34501 | 0.34501 | 0.34501 | 0.0 | 1.10 Other | | 0.06154 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800292 ave 800292 max 800292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800292 Ave neighs/atom = 200.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.517301117525, Press = -5.03159883940007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -20443.267 -20443.267 -20622.015 -20622.015 345.80026 345.80026 60396.667 60396.667 -2278.6197 -2278.6197 18000 -20453.239 -20453.239 -20624.767 -20624.767 331.83333 331.83333 60392.627 60392.627 -2174.1207 -2174.1207 Loop time of 30.0354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.343 hours/ns, 33.294 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.591 | 29.591 | 29.591 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29899 | 0.29899 | 0.29899 | 0.0 | 1.00 Other | | 0.03123 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800286 ave 800286 max 800286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800286 Ave neighs/atom = 200.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.680271744384, Press = -2.42400795200459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -20453.239 -20453.239 -20624.767 -20624.767 331.83333 331.83333 60392.627 60392.627 -2174.1207 -2174.1207 19000 -20454.664 -20454.664 -20626.481 -20626.481 332.39139 332.39139 60403.343 60403.343 -2957.4698 -2957.4698 Loop time of 28.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.991 ns/day, 8.023 hours/ns, 34.621 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.387 | 28.387 | 28.387 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1134 | 0.1134 | 0.1134 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30251 | 0.30251 | 0.30251 | 0.0 | 1.05 Other | | 0.08104 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800234 ave 800234 max 800234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800234 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.757178454677, Press = -1.16323961747167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -20454.664 -20454.664 -20626.481 -20626.481 332.39139 332.39139 60403.343 60403.343 -2957.4698 -2957.4698 20000 -20449.734 -20449.734 -20620.495 -20620.495 330.34841 330.34841 60378.946 60378.946 -1294.1939 -1294.1939 Loop time of 26.9909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.201 ns/day, 7.497 hours/ns, 37.050 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.617 | 26.617 | 26.617 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09315 | 0.09315 | 0.09315 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26009 | 0.26009 | 0.26009 | 0.0 | 0.96 Other | | 0.02096 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800236 ave 800236 max 800236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800236 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.693608764356, Press = -1.82409204755557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -20449.734 -20449.734 -20620.495 -20620.495 330.34841 330.34841 60378.946 60378.946 -1294.1939 -1294.1939 21000 -20457.48 -20457.48 -20625.882 -20625.882 325.78449 325.78449 60353.833 60353.833 2.2593697 2.2593697 Loop time of 28.9081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.989 ns/day, 8.030 hours/ns, 34.592 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.408 | 28.408 | 28.408 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093718 | 0.093718 | 0.093718 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38549 | 0.38549 | 0.38549 | 0.0 | 1.33 Other | | 0.02129 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800298 ave 800298 max 800298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800298 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.594300506738, Press = -1.42977804455163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -20457.48 -20457.48 -20625.882 -20625.882 325.78449 325.78449 60353.833 60353.833 2.2593697 2.2593697 22000 -20449.597 -20449.597 -20622.31 -20622.31 334.12613 334.12613 60354.069 60354.069 437.86598 437.86598 Loop time of 24.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.903 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.028 | 24.028 | 24.028 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053807 | 0.053807 | 0.053807 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34474 | 0.34474 | 0.34474 | 0.0 | 1.41 Other | | 0.02131 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800372 ave 800372 max 800372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800372 Ave neighs/atom = 200.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.583622869437, Press = -2.32864584387932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -20449.597 -20449.597 -20622.31 -20622.31 334.12613 334.12613 60354.069 60354.069 437.86598 437.86598 23000 -20454.682 -20454.682 -20625.301 -20625.301 330.07468 330.07468 60346.403 60346.403 675.36261 675.36261 Loop time of 25.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 3.391 ns/day, 7.078 hours/ns, 39.243 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25 | 25 | 25 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30574 | 0.30574 | 0.30574 | 0.0 | 1.20 Other | | 0.0614 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800318 ave 800318 max 800318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800318 Ave neighs/atom = 200.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.526843021776, Press = -1.20631740441693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -20454.682 -20454.682 -20625.301 -20625.301 330.07468 330.07468 60346.403 60346.403 675.36261 675.36261 24000 -20453.349 -20453.349 -20626.696 -20626.696 335.35101 335.35101 60352.566 60352.566 248.40414 248.40414 Loop time of 25.3228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.412 ns/day, 7.034 hours/ns, 39.490 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.982 | 24.982 | 24.982 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074254 | 0.074254 | 0.074254 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.97 Other | | 0.02124 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800328 ave 800328 max 800328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800328 Ave neighs/atom = 200.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.584248816461, Press = -0.916739547935795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -20453.349 -20453.349 -20626.696 -20626.696 335.35101 335.35101 60352.566 60352.566 248.40414 248.40414 25000 -20446.399 -20446.399 -20618.337 -20618.337 332.6249 332.6249 60334.561 60334.561 1588.2365 1588.2365 Loop time of 22.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 3.781 ns/day, 6.347 hours/ns, 43.762 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.55 | 22.55 | 22.55 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074014 | 0.074014 | 0.074014 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20556 | 0.20556 | 0.20556 | 0.0 | 0.90 Other | | 0.02153 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800366 ave 800366 max 800366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800366 Ave neighs/atom = 200.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.699964201158, Press = -1.17468243227123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -20446.399 -20446.399 -20618.337 -20618.337 332.6249 332.6249 60334.561 60334.561 1588.2365 1588.2365 26000 -20451.666 -20451.666 -20622.346 -20622.346 330.19077 330.19077 60312.002 60312.002 2700.3082 2700.3082 Loop time of 21.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.056 ns/day, 5.917 hours/ns, 46.943 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.044 | 21.044 | 21.044 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073563 | 0.073563 | 0.073563 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16374 | 0.16374 | 0.16374 | 0.0 | 0.77 Other | | 0.02123 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800448 ave 800448 max 800448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800448 Ave neighs/atom = 200.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.776953224811, Press = -1.77898134750388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -20451.666 -20451.666 -20622.346 -20622.346 330.19077 330.19077 60312.002 60312.002 2700.3082 2700.3082 27000 -20451.342 -20451.342 -20624.987 -20624.987 335.92865 335.92865 60306.842 60306.842 3367.6365 3367.6365 Loop time of 21.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.383 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.783 | 20.783 | 20.783 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074219 | 0.074219 | 0.074219 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2258 | 0.2258 | 0.2258 | 0.0 | 1.07 Other | | 0.0213 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800388 ave 800388 max 800388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800388 Ave neighs/atom = 200.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.906571597568, Press = -3.05229798237864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -20451.342 -20451.342 -20624.987 -20624.987 335.92865 335.92865 60306.842 60306.842 3367.6365 3367.6365 28000 -20447.776 -20447.776 -20618.989 -20618.989 331.22358 331.22358 60315.342 60315.342 2744.3113 2744.3113 Loop time of 21.9049 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.652 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.542 | 21.542 | 21.542 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073934 | 0.073934 | 0.073934 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24762 | 0.24762 | 0.24762 | 0.0 | 1.13 Other | | 0.04123 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800394 ave 800394 max 800394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800394 Ave neighs/atom = 200.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.954199237006, Press = -2.799759734981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -20447.776 -20447.776 -20618.989 -20618.989 331.22358 331.22358 60315.342 60315.342 2744.3113 2744.3113 29000 -20454.134 -20454.134 -20622.345 -20622.345 325.41552 325.41552 60345.942 60345.942 781.28983 781.28983 Loop time of 22.5923 on 1 procs for 1000 steps with 4000 atoms Performance: 3.824 ns/day, 6.276 hours/ns, 44.263 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.24 | 22.24 | 22.24 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055124 | 0.055124 | 0.055124 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27572 | 0.27572 | 0.27572 | 0.0 | 1.22 Other | | 0.0214 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800424 ave 800424 max 800424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800424 Ave neighs/atom = 200.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.985105543755, Press = -1.8378757695304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -20454.134 -20454.134 -20622.345 -20622.345 325.41552 325.41552 60345.942 60345.942 781.28983 781.28983 30000 -20447.012 -20447.012 -20618.418 -20618.418 331.59756 331.59756 60362.246 60362.246 -403.29483 -403.29483 Loop time of 20.9764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.119 ns/day, 5.827 hours/ns, 47.673 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.676 | 20.676 | 20.676 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054012 | 0.054012 | 0.054012 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22476 | 0.22476 | 0.22476 | 0.0 | 1.07 Other | | 0.02193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800294 ave 800294 max 800294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800294 Ave neighs/atom = 200.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.049675391739, Press = -2.68406851824196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -20447.012 -20447.012 -20618.418 -20618.418 331.59756 331.59756 60362.246 60362.246 -403.29483 -403.29483 31000 -20452.872 -20452.872 -20623.735 -20623.735 330.54533 330.54533 60377.012 60377.012 -1346.9295 -1346.9295 Loop time of 21.651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.991 ns/day, 6.014 hours/ns, 46.187 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.372 | 21.372 | 21.372 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073973 | 0.073973 | 0.073973 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18414 | 0.18414 | 0.18414 | 0.0 | 0.85 Other | | 0.02117 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800322 ave 800322 max 800322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800322 Ave neighs/atom = 200.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034583332409, Press = -2.49375985233665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -20452.872 -20452.872 -20623.735 -20623.735 330.54533 330.54533 60377.012 60377.012 -1346.9295 -1346.9295 32000 -20448.681 -20448.681 -20625.087 -20625.087 341.26977 341.26977 60395.05 60395.05 -2340.5515 -2340.5515 Loop time of 22.7472 on 1 procs for 1000 steps with 4000 atoms Performance: 3.798 ns/day, 6.319 hours/ns, 43.962 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.285 | 22.285 | 22.285 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.59 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.30582 | 0.30582 | 0.30582 | 0.0 | 1.34 Other | | 0.02156 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800290 ave 800290 max 800290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800290 Ave neighs/atom = 200.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.063118714188, Press = -1.86204837440679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -20448.681 -20448.681 -20625.087 -20625.087 341.26977 341.26977 60395.05 60395.05 -2340.5515 -2340.5515 33000 -20451.021 -20451.021 -20623.012 -20623.012 332.72794 332.72794 60411 60411 -3694.7222 -3694.7222 Loop time of 21.6714 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.020 hours/ns, 46.144 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.314 | 21.314 | 21.314 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073673 | 0.073673 | 0.073673 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26305 | 0.26305 | 0.26305 | 0.0 | 1.21 Other | | 0.02108 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.036397716738, Press = -2.3669321477606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -20451.021 -20451.021 -20623.012 -20623.012 332.72794 332.72794 60411 60411 -3694.7222 -3694.7222 34000 -20445.948 -20445.948 -20614.936 -20614.936 326.91942 326.91942 60398.39 60398.39 -2800.1089 -2800.1089 Loop time of 22.8266 on 1 procs for 1000 steps with 4000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.808 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.568 | 22.568 | 22.568 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053843 | 0.053843 | 0.053843 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18341 | 0.18341 | 0.18341 | 0.0 | 0.80 Other | | 0.02135 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800316 ave 800316 max 800316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800316 Ave neighs/atom = 200.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.050572759346, Press = -1.8763528558917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -20445.948 -20445.948 -20614.936 -20614.936 326.91942 326.91942 60398.39 60398.39 -2800.1089 -2800.1089 35000 -20453.725 -20453.725 -20623.941 -20623.941 329.29494 329.29494 60378.641 60378.641 -1529.5629 -1529.5629 Loop time of 27.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.697 hours/ns, 36.089 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.297 | 27.297 | 27.297 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073956 | 0.073956 | 0.073956 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31742 | 0.31742 | 0.31742 | 0.0 | 1.15 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800306 ave 800306 max 800306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800306 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.108103794083, Press = -1.2509875523186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -20453.725 -20453.725 -20623.941 -20623.941 329.29494 329.29494 60378.641 60378.641 -1529.5629 -1529.5629 36000 -20452.658 -20452.658 -20624.55 -20624.55 332.53664 332.53664 60373.756 60373.756 -1180.0457 -1180.0457 Loop time of 27.9566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.766 hours/ns, 35.770 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.596 | 27.596 | 27.596 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073791 | 0.073791 | 0.073791 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26511 | 0.26511 | 0.26511 | 0.0 | 0.95 Other | | 0.02157 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800278 ave 800278 max 800278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800278 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.105987883673, Press = -1.2001830159066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -20452.658 -20452.658 -20624.55 -20624.55 332.53664 332.53664 60373.756 60373.756 -1180.0457 -1180.0457 37000 -20451.512 -20451.512 -20624.603 -20624.603 334.85682 334.85682 60381.675 60381.675 -1536.172 -1536.172 Loop time of 28.0643 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.796 hours/ns, 35.633 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.647 | 27.647 | 27.647 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11571 | 0.11571 | 0.11571 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26065 | 0.26065 | 0.26065 | 0.0 | 0.93 Other | | 0.04134 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800296 ave 800296 max 800296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800296 Ave neighs/atom = 200.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.031985587985, Press = -1.56266238776628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -20451.512 -20451.512 -20624.603 -20624.603 334.85682 334.85682 60381.675 60381.675 -1536.172 -1536.172 38000 -20449.942 -20449.942 -20618.889 -20618.889 326.83793 326.83793 60387.288 60387.288 -2220.4113 -2220.4113 Loop time of 37.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.485 hours/ns, 26.494 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.15 | 37.15 | 37.15 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43164 | 0.43164 | 0.43164 | 0.0 | 1.14 Other | | 0.05103 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800324 ave 800324 max 800324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800324 Ave neighs/atom = 200.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.991597975308, Press = -1.56345072413087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -20449.942 -20449.942 -20618.889 -20618.889 326.83793 326.83793 60387.288 60387.288 -2220.4113 -2220.4113 39000 -20454.191 -20454.191 -20622.196 -20622.196 325.01708 325.01708 60395.394 60395.394 -2722.267 -2722.267 Loop time of 39.4663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.189 ns/day, 10.963 hours/ns, 25.338 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.009 | 39.009 | 39.009 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10201 | 0.10201 | 0.10201 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3232 | 0.3232 | 0.3232 | 0.0 | 0.82 Other | | 0.03217 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800276 ave 800276 max 800276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800276 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.957368564488, Press = -1.16742480415746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -20454.191 -20454.191 -20622.196 -20622.196 325.01708 325.01708 60395.394 60395.394 -2722.267 -2722.267 40000 -20448.387 -20448.387 -20621.91 -20621.91 335.69164 335.69164 60383.22 60383.22 -1654.8784 -1654.8784 Loop time of 39.5483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.986 hours/ns, 25.286 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.936 | 38.936 | 38.936 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44965 | 0.44965 | 0.44965 | 0.0 | 1.14 Other | | 0.04084 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800260 ave 800260 max 800260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800260 Ave neighs/atom = 200.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.970862552618, Press = -0.760412173273258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -20448.387 -20448.387 -20621.91 -20621.91 335.69164 335.69164 60383.22 60383.22 -1654.8784 -1654.8784 41000 -20452.506 -20452.506 -20623.466 -20623.466 330.7348 330.7348 60371.655 60371.655 -877.47424 -877.47424 Loop time of 40.0405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.122 hours/ns, 24.975 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.564 | 39.564 | 39.564 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34314 | 0.34314 | 0.34314 | 0.0 | 0.86 Other | | 0.02076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800358 ave 800358 max 800358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800358 Ave neighs/atom = 200.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.010695717645, Press = -0.529379333854247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -20452.506 -20452.506 -20623.466 -20623.466 330.7348 330.7348 60371.655 60371.655 -877.47424 -877.47424 42000 -20444.827 -20444.827 -20619.416 -20619.416 337.75546 337.75546 60374.002 60374.002 -1021.3873 -1021.3873 Loop time of 40.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.334 hours/ns, 24.508 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.185 | 40.185 | 40.185 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44356 | 0.44356 | 0.44356 | 0.0 | 1.09 Other | | 0.04158 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800324 ave 800324 max 800324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800324 Ave neighs/atom = 200.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.06300986668, Press = -0.57665051050032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -20444.827 -20444.827 -20619.416 -20619.416 337.75546 337.75546 60374.002 60374.002 -1021.3873 -1021.3873 43000 -20450.58 -20450.58 -20622.436 -20622.436 332.46734 332.46734 60379.23 60379.23 -1315.3339 -1315.3339 Loop time of 41.2097 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.447 hours/ns, 24.266 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.541 | 40.541 | 40.541 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18277 | 0.18277 | 0.18277 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44469 | 0.44469 | 0.44469 | 0.0 | 1.08 Other | | 0.04101 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800408 ave 800408 max 800408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800408 Ave neighs/atom = 200.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 60356.9716189405 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0