# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.150153368711472*${_u_distance} variable latticeconst_converted equal 3.150153368711472*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15015336871147 Lattice spacing in x,y,z = 3.15015 3.15015 3.15015 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5015 31.5015 31.5015) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0203152 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31260.4406254048 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31260.4406254048/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31260.4406254048/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31260.4406254048/(1*1*${_u_distance}) variable V0_metal equal 31260.4406254048/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31260.4406254048*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31260.4406254048 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13539.093 -13539.093 -13620.008 -13620.008 313.15 313.15 31260.441 31260.441 2764.7027 2764.7027 1000 -13457.778 -13457.778 -13537.423 -13537.423 308.2318 308.2318 31404.323 31404.323 -1633.2047 -1633.2047 Loop time of 11.725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.369 ns/day, 3.257 hours/ns, 85.288 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 | 11.457 | 11.457 | 11.457 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18391 | 0.18391 | 0.18391 | 0.0 | 1.57 Other | | 0.05202 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13457.778 -13457.778 -13537.423 -13537.423 308.2318 308.2318 31404.323 31404.323 -1633.2047 -1633.2047 2000 -13455.489 -13455.489 -13535.29 -13535.29 308.83961 308.83961 31386.14 31386.14 42.051887 42.051887 Loop time of 11.561 on 1 procs for 1000 steps with 2000 atoms Performance: 7.473 ns/day, 3.211 hours/ns, 86.498 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.269 | 11.269 | 11.269 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092759 | 0.092759 | 0.092759 | 0.0 | 0.80 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 1.62 Other | | 0.01185 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277752 ave 277752 max 277752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277752 Ave neighs/atom = 138.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13455.489 -13455.489 -13535.29 -13535.29 308.83961 308.83961 31386.14 31386.14 42.051887 42.051887 3000 -13459.127 -13459.127 -13543.607 -13543.607 326.94877 326.94877 31373.483 31373.483 412.82568 412.82568 Loop time of 12.5178 on 1 procs for 1000 steps with 2000 atoms Performance: 6.902 ns/day, 3.477 hours/ns, 79.886 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.239 | 12.239 | 12.239 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.90 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15462 | 0.15462 | 0.15462 | 0.0 | 1.24 Other | | 0.01204 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278282 ave 278282 max 278282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278282 Ave neighs/atom = 139.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13459.127 -13459.127 -13543.607 -13543.607 326.94877 326.94877 31373.483 31373.483 412.82568 412.82568 4000 -13455.373 -13455.373 -13535.987 -13535.987 311.9823 311.9823 31401.045 31401.045 -1233.7336 -1233.7336 Loop time of 14.4861 on 1 procs for 1000 steps with 2000 atoms Performance: 5.964 ns/day, 4.024 hours/ns, 69.032 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.278 | 14.278 | 14.278 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032562 | 0.032562 | 0.032562 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 1.13 Other | | 0.01201 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278158 ave 278158 max 278158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278158 Ave neighs/atom = 139.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13455.373 -13455.373 -13535.987 -13535.987 311.9823 311.9823 31401.045 31401.045 -1233.7336 -1233.7336 5000 -13458.586 -13458.586 -13538.912 -13538.912 310.87206 310.87206 31353.476 31353.476 2270.3195 2270.3195 Loop time of 14.5202 on 1 procs for 1000 steps with 2000 atoms Performance: 5.950 ns/day, 4.033 hours/ns, 68.870 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.02 | 14.02 | 14.02 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15302 | 0.15302 | 0.15302 | 0.0 | 1.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32517 | 0.32517 | 0.32517 | 0.0 | 2.24 Other | | 0.02224 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277976 ave 277976 max 277976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277976 Ave neighs/atom = 138.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.276202104871, Press = -364.572914591259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13458.586 -13458.586 -13538.912 -13538.912 310.87206 310.87206 31353.476 31353.476 2270.3195 2270.3195 6000 -13456.179 -13456.179 -13538.637 -13538.637 319.12025 319.12025 31425.576 31425.576 -3628.7783 -3628.7783 Loop time of 15.0895 on 1 procs for 1000 steps with 2000 atoms Performance: 5.726 ns/day, 4.192 hours/ns, 66.271 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.657 | 14.657 | 14.657 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28781 | 0.28781 | 0.28781 | 0.0 | 1.91 Other | | 0.03209 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278250 ave 278250 max 278250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278250 Ave neighs/atom = 139.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.384354534011, Press = 3.33570895595279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13456.179 -13456.179 -13538.637 -13538.637 319.12025 319.12025 31425.576 31425.576 -3628.7783 -3628.7783 7000 -13457.368 -13457.368 -13537.442 -13537.442 309.89584 309.89584 31387.277 31387.277 -530.53177 -530.53177 Loop time of 14.817 on 1 procs for 1000 steps with 2000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.490 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.585 | 14.585 | 14.585 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052348 | 0.052348 | 0.052348 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 1.00 Other | | 0.03209 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277558 ave 277558 max 277558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277558 Ave neighs/atom = 138.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.798675562342, Press = -47.5909941148632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13457.368 -13457.368 -13537.442 -13537.442 309.89584 309.89584 31387.277 31387.277 -530.53177 -530.53177 8000 -13457.248 -13457.248 -13538.932 -13538.932 316.12519 316.12519 31367.5 31367.5 1059.8288 1059.8288 Loop time of 14.6442 on 1 procs for 1000 steps with 2000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.287 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.352 | 14.352 | 14.352 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072454 | 0.072454 | 0.072454 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20788 | 0.20788 | 0.20788 | 0.0 | 1.42 Other | | 0.01191 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278140 ave 278140 max 278140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278140 Ave neighs/atom = 139.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.16114629858, Press = 7.89291414522571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13457.248 -13457.248 -13538.932 -13538.932 316.12519 316.12519 31367.5 31367.5 1059.8288 1059.8288 9000 -13453.032 -13453.032 -13535.747 -13535.747 320.11281 320.11281 31406.11 31406.11 -1497.8324 -1497.8324 Loop time of 14.6073 on 1 procs for 1000 steps with 2000 atoms Performance: 5.915 ns/day, 4.058 hours/ns, 68.459 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072732 | 0.072732 | 0.072732 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25731 | 0.25731 | 0.25731 | 0.0 | 1.76 Other | | 0.01198 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278430 ave 278430 max 278430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278430 Ave neighs/atom = 139.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.044528271564, Press = -14.0787247921324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13453.032 -13453.032 -13535.747 -13535.747 320.11281 320.11281 31406.11 31406.11 -1497.8324 -1497.8324 10000 -13458.895 -13458.895 -13537.53 -13537.53 304.32695 304.32695 31373.531 31373.531 747.49288 747.49288 Loop time of 14.1527 on 1 procs for 1000 steps with 2000 atoms Performance: 6.105 ns/day, 3.931 hours/ns, 70.658 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.786 | 13.786 | 13.786 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092474 | 0.092474 | 0.092474 | 0.0 | 0.65 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2625 | 0.2625 | 0.2625 | 0.0 | 1.85 Other | | 0.01215 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277792 ave 277792 max 277792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277792 Ave neighs/atom = 138.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.171488338986, Press = -8.3007405005721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13458.895 -13458.895 -13537.53 -13537.53 304.32695 304.32695 31373.531 31373.531 747.49288 747.49288 11000 -13454.946 -13454.946 -13536.567 -13536.567 315.88039 315.88039 31376.139 31376.139 758.07351 758.07351 Loop time of 15.4102 on 1 procs for 1000 steps with 2000 atoms Performance: 5.607 ns/day, 4.281 hours/ns, 64.892 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.945 | 14.945 | 14.945 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12479 | 0.12479 | 0.12479 | 0.0 | 0.81 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28759 | 0.28759 | 0.28759 | 0.0 | 1.87 Other | | 0.05224 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278214 ave 278214 max 278214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278214 Ave neighs/atom = 139.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.29034947919, Press = -2.6529121731582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13454.946 -13454.946 -13536.567 -13536.567 315.88039 315.88039 31376.139 31376.139 758.07351 758.07351 12000 -13459.397 -13459.397 -13535.893 -13535.893 296.04649 296.04649 31410.402 31410.402 -2046.6587 -2046.6587 Loop time of 16.7405 on 1 procs for 1000 steps with 2000 atoms Performance: 5.161 ns/day, 4.650 hours/ns, 59.735 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.359 | 16.359 | 16.359 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.91 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17654 | 0.17654 | 0.17654 | 0.0 | 1.05 Other | | 0.05203 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278306 ave 278306 max 278306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278306 Ave neighs/atom = 139.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.044952783964, Press = -6.51513865976897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13459.397 -13459.397 -13535.893 -13535.893 296.04649 296.04649 31410.402 31410.402 -2046.6587 -2046.6587 13000 -13456.921 -13456.921 -13535.462 -13535.462 303.95876 303.95876 31352.87 31352.87 2532.1331 2532.1331 Loop time of 16.5114 on 1 procs for 1000 steps with 2000 atoms Performance: 5.233 ns/day, 4.586 hours/ns, 60.564 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.161 | 16.161 | 16.161 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23614 | 0.23614 | 0.23614 | 0.0 | 1.43 Other | | 0.01204 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277984 ave 277984 max 277984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277984 Ave neighs/atom = 138.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.821193628502, Press = -10.5752813642546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13456.921 -13456.921 -13535.462 -13535.462 303.95876 303.95876 31352.87 31352.87 2532.1331 2532.1331 14000 -13457.676 -13457.676 -13537.673 -13537.673 309.5942 309.5942 31385.34 31385.34 -211.62045 -211.62045 Loop time of 16.818 on 1 procs for 1000 steps with 2000 atoms Performance: 5.137 ns/day, 4.672 hours/ns, 59.460 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.505 | 16.505 | 16.505 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093034 | 0.093034 | 0.093034 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 0.99 Other | | 0.05224 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278822 ave 278822 max 278822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278822 Ave neighs/atom = 139.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.611390165373, Press = 0.27158874769922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13457.676 -13457.676 -13537.673 -13537.673 309.5942 309.5942 31385.34 31385.34 -211.62045 -211.62045 15000 -13461.144 -13461.144 -13537.891 -13537.891 297.02013 297.02013 31391.649 31391.649 -892.15202 -892.15202 Loop time of 16.6706 on 1 procs for 1000 steps with 2000 atoms Performance: 5.183 ns/day, 4.631 hours/ns, 59.986 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.38 | 16.38 | 16.38 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072575 | 0.072575 | 0.072575 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18611 | 0.18611 | 0.18611 | 0.0 | 1.12 Other | | 0.0321 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278184 ave 278184 max 278184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278184 Ave neighs/atom = 139.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.45172912112, Press = -8.12043323098486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13461.144 -13461.144 -13537.891 -13537.891 297.02013 297.02013 31391.649 31391.649 -892.15202 -892.15202 16000 -13456.912 -13456.912 -13539.737 -13539.737 320.53756 320.53756 31354.46 31354.46 2317.6559 2317.6559 Loop time of 16.4071 on 1 procs for 1000 steps with 2000 atoms Performance: 5.266 ns/day, 4.558 hours/ns, 60.949 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.036 | 16.036 | 16.036 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052145 | 0.052145 | 0.052145 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30657 | 0.30657 | 0.30657 | 0.0 | 1.87 Other | | 0.01195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278058 ave 278058 max 278058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278058 Ave neighs/atom = 139.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.195756061968, Press = -1.35640258634105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13456.912 -13456.912 -13539.737 -13539.737 320.53756 320.53756 31354.46 31354.46 2317.6559 2317.6559 17000 -13457.982 -13457.982 -13539.3 -13539.3 314.7082 314.7082 31418.594 31418.594 -3031.5753 -3031.5753 Loop time of 16.1717 on 1 procs for 1000 steps with 2000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.837 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.863 | 15.863 | 15.863 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062362 | 0.062362 | 0.062362 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23457 | 0.23457 | 0.23457 | 0.0 | 1.45 Other | | 0.01197 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278218 ave 278218 max 278218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278218 Ave neighs/atom = 139.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21431292592, Press = -1.76517123762198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13457.982 -13457.982 -13539.3 -13539.3 314.7082 314.7082 31418.594 31418.594 -3031.5753 -3031.5753 18000 -13455.782 -13455.782 -13537.234 -13537.234 315.22611 315.22611 31340.462 31340.462 3623.8995 3623.8995 Loop time of 16.309 on 1 procs for 1000 steps with 2000 atoms Performance: 5.298 ns/day, 4.530 hours/ns, 61.316 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.868 | 15.868 | 15.868 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062898 | 0.062898 | 0.062898 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32648 | 0.32648 | 0.32648 | 0.0 | 2.00 Other | | 0.052 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277648 ave 277648 max 277648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277648 Ave neighs/atom = 138.824 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25870692525, Press = -10.3681360942327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13455.782 -13455.782 -13537.234 -13537.234 315.22611 315.22611 31340.462 31340.462 3623.8995 3623.8995 19000 -13457.148 -13457.148 -13539.221 -13539.221 317.63021 317.63021 31389.543 31389.543 -519.48095 -519.48095 Loop time of 15.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.692 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1868 | 0.1868 | 0.1868 | 0.0 | 1.23 Other | | 0.05218 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278720 ave 278720 max 278720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278720 Ave neighs/atom = 139.36 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.460165335852, Press = 0.478133545150569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13457.148 -13457.148 -13539.221 -13539.221 317.63021 317.63021 31389.543 31389.543 -519.48095 -519.48095 20000 -13455.864 -13455.864 -13539.158 -13539.158 322.35813 322.35813 31391.622 31391.622 -542.36489 -542.36489 Loop time of 14.5535 on 1 procs for 1000 steps with 2000 atoms Performance: 5.937 ns/day, 4.043 hours/ns, 68.712 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.203 | 14.203 | 14.203 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092628 | 0.092628 | 0.092628 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22583 | 0.22583 | 0.22583 | 0.0 | 1.55 Other | | 0.03191 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277702 ave 277702 max 277702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277702 Ave neighs/atom = 138.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.528618511089, Press = -4.51717973813875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13455.864 -13455.864 -13539.158 -13539.158 322.35813 322.35813 31391.622 31391.622 -542.36489 -542.36489 21000 -13460.939 -13460.939 -13541.352 -13541.352 311.20758 311.20758 31361.381 31361.381 1374.1996 1374.1996 Loop time of 15.1403 on 1 procs for 1000 steps with 2000 atoms Performance: 5.707 ns/day, 4.206 hours/ns, 66.049 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.759 | 14.759 | 14.759 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082643 | 0.082643 | 0.082643 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24618 | 0.24618 | 0.24618 | 0.0 | 1.63 Other | | 0.05196 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277702 ave 277702 max 277702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277702 Ave neighs/atom = 138.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.52173524307, Press = -1.06086542048565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13460.939 -13460.939 -13541.352 -13541.352 311.20758 311.20758 31361.381 31361.381 1374.1996 1374.1996 22000 -13455.861 -13455.861 -13536.345 -13536.345 311.48032 311.48032 31407.489 31407.489 -1924.6879 -1924.6879 Loop time of 14.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 6.156 ns/day, 3.899 hours/ns, 71.252 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.706 | 13.706 | 13.706 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072706 | 0.072706 | 0.072706 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22427 | 0.22427 | 0.22427 | 0.0 | 1.60 Other | | 0.03204 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278104 ave 278104 max 278104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278104 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.413929711273, Press = -1.99400754196383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13455.861 -13455.861 -13536.345 -13536.345 311.48032 311.48032 31407.489 31407.489 -1924.6879 -1924.6879 23000 -13457.258 -13457.258 -13540.134 -13540.134 320.73499 320.73499 31363.036 31363.036 1375.0004 1375.0004 Loop time of 14.5236 on 1 procs for 1000 steps with 2000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.853 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.081 | 14.081 | 14.081 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07347 | 0.07347 | 0.07347 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35711 | 0.35711 | 0.35711 | 0.0 | 2.46 Other | | 0.0122 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277842 ave 277842 max 277842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277842 Ave neighs/atom = 138.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.341651369169, Press = -6.10755481751506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13457.258 -13457.258 -13540.134 -13540.134 320.73499 320.73499 31363.036 31363.036 1375.0004 1375.0004 24000 -13453.78 -13453.78 -13536.297 -13536.297 319.35048 319.35048 31379.605 31379.605 484.39152 484.39152 Loop time of 13.2143 on 1 procs for 1000 steps with 2000 atoms Performance: 6.538 ns/day, 3.671 hours/ns, 75.676 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.894 | 12.894 | 12.894 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072662 | 0.072662 | 0.072662 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19581 | 0.19581 | 0.19581 | 0.0 | 1.48 Other | | 0.0519 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278096 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 139.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.48953037207, Press = 2.47173775443565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13453.78 -13453.78 -13536.297 -13536.297 319.35048 319.35048 31379.605 31379.605 484.39152 484.39152 25000 -13456.58 -13456.58 -13536.521 -13536.521 309.38254 309.38254 31398.648 31398.648 -1108.0836 -1108.0836 Loop time of 14.4191 on 1 procs for 1000 steps with 2000 atoms Performance: 5.992 ns/day, 4.005 hours/ns, 69.352 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.977 | 13.977 | 13.977 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052497 | 0.052497 | 0.052497 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35759 | 0.35759 | 0.35759 | 0.0 | 2.48 Other | | 0.03209 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278272 ave 278272 max 278272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278272 Ave neighs/atom = 139.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.514846933515, Press = -3.0304085324016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13456.58 -13456.58 -13536.521 -13536.521 309.38254 309.38254 31398.648 31398.648 -1108.0836 -1108.0836 26000 -13463.013 -13463.013 -13542.258 -13542.258 306.68449 306.68449 31362.346 31362.346 1212.8227 1212.8227 Loop time of 13.9758 on 1 procs for 1000 steps with 2000 atoms Performance: 6.182 ns/day, 3.882 hours/ns, 71.552 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.655 | 13.655 | 13.655 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082332 | 0.082332 | 0.082332 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20689 | 0.20689 | 0.20689 | 0.0 | 1.48 Other | | 0.03187 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277856 ave 277856 max 277856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277856 Ave neighs/atom = 138.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.44948189912, Press = -0.747967301172164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13463.013 -13463.013 -13542.258 -13542.258 306.68449 306.68449 31362.346 31362.346 1212.8227 1212.8227 27000 -13456.286 -13456.286 -13538.797 -13538.797 319.32467 319.32467 31402.828 31402.828 -1687.1587 -1687.1587 Loop time of 12.0182 on 1 procs for 1000 steps with 2000 atoms Performance: 7.189 ns/day, 3.338 hours/ns, 83.207 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.788 | 11.788 | 11.788 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032225 | 0.032225 | 0.032225 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18613 | 0.18613 | 0.18613 | 0.0 | 1.55 Other | | 0.01192 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277914 ave 277914 max 277914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277914 Ave neighs/atom = 138.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.313571155761, Press = -1.22391936395896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13456.286 -13456.286 -13538.797 -13538.797 319.32467 319.32467 31402.828 31402.828 -1687.1587 -1687.1587 28000 -13457.115 -13457.115 -13537.069 -13537.069 309.43084 309.43084 31371.813 31371.813 1006.6657 1006.6657 Loop time of 12.9019 on 1 procs for 1000 steps with 2000 atoms Performance: 6.697 ns/day, 3.584 hours/ns, 77.508 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.622 | 12.622 | 12.622 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032562 | 0.032562 | 0.032562 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21667 | 0.21667 | 0.21667 | 0.0 | 1.68 Other | | 0.03056 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277558 ave 277558 max 277558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277558 Ave neighs/atom = 138.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.269907985739, Press = -4.19098607072756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13457.115 -13457.115 -13537.069 -13537.069 309.43084 309.43084 31371.813 31371.813 1006.6657 1006.6657 29000 -13453.434 -13453.434 -13536.101 -13536.101 319.92843 319.92843 31351.54 31351.54 2735.2806 2735.2806 Loop time of 13.7406 on 1 procs for 1000 steps with 2000 atoms Performance: 6.288 ns/day, 3.817 hours/ns, 72.777 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14253 | 0.14253 | 0.14253 | 0.0 | 1.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27639 | 0.27639 | 0.27639 | 0.0 | 2.01 Other | | 0.03219 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278030 ave 278030 max 278030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278030 Ave neighs/atom = 139.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.409413077729, Press = 1.94619187514139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13453.434 -13453.434 -13536.101 -13536.101 319.92843 319.92843 31351.54 31351.54 2735.2806 2735.2806 30000 -13456.279 -13456.279 -13537.251 -13537.251 313.36868 313.36868 31422.838 31422.838 -3269.0426 -3269.0426 Loop time of 14.8701 on 1 procs for 1000 steps with 2000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.249 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.539 | 14.539 | 14.539 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07238 | 0.07238 | 0.07238 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24662 | 0.24662 | 0.24662 | 0.0 | 1.66 Other | | 0.01187 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278514 ave 278514 max 278514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278514 Ave neighs/atom = 139.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.420893289002, Press = -1.62017489530039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13456.279 -13456.279 -13537.251 -13537.251 313.36868 313.36868 31422.838 31422.838 -3269.0426 -3269.0426 31000 -13458.517 -13458.517 -13537.393 -13537.393 305.25888 305.25888 31360.494 31360.494 1678.8208 1678.8208 Loop time of 13.6409 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.309 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29793 | 0.29793 | 0.29793 | 0.0 | 2.18 Other | | 0.03201 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277758 ave 277758 max 277758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277758 Ave neighs/atom = 138.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.479101588729, Press = -2.00798631506709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13458.517 -13458.517 -13537.393 -13537.393 305.25888 305.25888 31360.494 31360.494 1678.8208 1678.8208 32000 -13455.025 -13455.025 -13536.002 -13536.002 313.39259 313.39259 31392.965 31392.965 -633.19809 -633.19809 Loop time of 13.8109 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.406 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.597 | 13.597 | 13.597 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05286 | 0.05286 | 0.05286 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12648 | 0.12648 | 0.12648 | 0.0 | 0.92 Other | | 0.03431 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278546 ave 278546 max 278546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278546 Ave neighs/atom = 139.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.524873839945, Press = 0.236161304907921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13455.025 -13455.025 -13536.002 -13536.002 313.39259 313.39259 31392.965 31392.965 -633.19809 -633.19809 33000 -13457.244 -13457.244 -13539.905 -13539.905 319.9052 319.9052 31389.957 31389.957 -702.2853 -702.2853 Loop time of 13.4146 on 1 procs for 1000 steps with 2000 atoms Performance: 6.441 ns/day, 3.726 hours/ns, 74.546 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.151 | 13.151 | 13.151 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092611 | 0.092611 | 0.092611 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15867 | 0.15867 | 0.15867 | 0.0 | 1.18 Other | | 0.01206 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278122 ave 278122 max 278122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278122 Ave neighs/atom = 139.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.622025734377, Press = -1.89031737981595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13457.244 -13457.244 -13539.905 -13539.905 319.9052 319.9052 31389.957 31389.957 -702.2853 -702.2853 34000 -13456.291 -13456.291 -13538.59 -13538.59 318.50492 318.50492 31365.048 31365.048 1529.8837 1529.8837 Loop time of 13.4129 on 1 procs for 1000 steps with 2000 atoms Performance: 6.442 ns/day, 3.726 hours/ns, 74.555 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.024 | 13.024 | 13.024 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082409 | 0.082409 | 0.082409 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21421 | 0.21421 | 0.21421 | 0.0 | 1.60 Other | | 0.09213 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277794 ave 277794 max 277794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277794 Ave neighs/atom = 138.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.593513378388, Press = -1.0462189763782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13456.291 -13456.291 -13538.59 -13538.59 318.50492 318.50492 31365.048 31365.048 1529.8837 1529.8837 35000 -13454.811 -13454.811 -13535.406 -13535.406 311.90928 311.90928 31400.936 31400.936 -1211.1689 -1211.1689 Loop time of 12.907 on 1 procs for 1000 steps with 2000 atoms Performance: 6.694 ns/day, 3.585 hours/ns, 77.477 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.617 | 12.617 | 12.617 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072509 | 0.072509 | 0.072509 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20555 | 0.20555 | 0.20555 | 0.0 | 1.59 Other | | 0.01209 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278158 ave 278158 max 278158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278158 Ave neighs/atom = 139.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.567912669011, Press = -1.08298254330054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13454.811 -13454.811 -13535.406 -13535.406 311.90928 311.90928 31400.936 31400.936 -1211.1689 -1211.1689 36000 -13457.608 -13457.608 -13538.112 -13538.112 311.55824 311.55824 31377.416 31377.416 467.24254 467.24254 Loop time of 13.0603 on 1 procs for 1000 steps with 2000 atoms Performance: 6.615 ns/day, 3.628 hours/ns, 76.568 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.819 | 12.819 | 12.819 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032449 | 0.032449 | 0.032449 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17733 | 0.17733 | 0.17733 | 0.0 | 1.36 Other | | 0.03195 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278010 ave 278010 max 278010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278010 Ave neighs/atom = 139.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.608197762002, Press = -1.12352023916082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13457.608 -13457.608 -13538.112 -13538.112 311.55824 311.55824 31377.416 31377.416 467.24254 467.24254 37000 -13459.712 -13459.712 -13538.824 -13538.824 306.17286 306.17286 31398.882 31398.882 -1399.3215 -1399.3215 Loop time of 12.1687 on 1 procs for 1000 steps with 2000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.178 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032396 | 0.032396 | 0.032396 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21738 | 0.21738 | 0.21738 | 0.0 | 1.79 Other | | 0.05212 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278210 ave 278210 max 278210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278210 Ave neighs/atom = 139.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.62645754509, Press = -1.06881050349703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13459.712 -13459.712 -13538.824 -13538.824 306.17286 306.17286 31398.882 31398.882 -1399.3215 -1399.3215 38000 -13459.611 -13459.611 -13541.689 -13541.689 317.65144 317.65144 31355.214 31355.214 2055.2129 2055.2129 Loop time of 12.1855 on 1 procs for 1000 steps with 2000 atoms Performance: 7.090 ns/day, 3.385 hours/ns, 82.064 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.875 | 11.875 | 11.875 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052815 | 0.052815 | 0.052815 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24597 | 0.24597 | 0.24597 | 0.0 | 2.02 Other | | 0.01176 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277800 ave 277800 max 277800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277800 Ave neighs/atom = 138.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.620075917183, Press = -2.70681727697379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13459.611 -13459.611 -13541.689 -13541.689 317.65144 317.65144 31355.214 31355.214 2055.2129 2055.2129 39000 -13456.076 -13456.076 -13538.152 -13538.152 317.64319 317.64319 31373.983 31373.983 760.49134 760.49134 Loop time of 11.8256 on 1 procs for 1000 steps with 2000 atoms Performance: 7.306 ns/day, 3.285 hours/ns, 84.562 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032455 | 0.032455 | 0.032455 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22853 | 0.22853 | 0.22853 | 0.0 | 1.93 Other | | 0.01211 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277988 ave 277988 max 277988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277988 Ave neighs/atom = 138.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.538262380904, Press = 1.20177242784488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13456.076 -13456.076 -13538.152 -13538.152 317.64319 317.64319 31373.983 31373.983 760.49134 760.49134 40000 -13460.155 -13460.155 -13538.137 -13538.137 301.79493 301.79493 31407.171 31407.171 -2016.7869 -2016.7869 Loop time of 12.9362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.679 ns/day, 3.593 hours/ns, 77.303 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.704 | 12.704 | 12.704 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082717 | 0.082717 | 0.082717 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.83 Other | | 0.04203 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278192 ave 278192 max 278192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278192 Ave neighs/atom = 139.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.487468776571, Press = -2.09668870690485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13460.155 -13460.155 -13538.137 -13538.137 301.79493 301.79493 31407.171 31407.171 -2016.7869 -2016.7869 41000 -13456.558 -13456.558 -13538.033 -13538.033 315.31498 315.31498 31361.792 31361.792 1808.8772 1808.8772 Loop time of 13.3005 on 1 procs for 1000 steps with 2000 atoms Performance: 6.496 ns/day, 3.695 hours/ns, 75.185 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.969 | 12.969 | 12.969 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072328 | 0.072328 | 0.072328 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20692 | 0.20692 | 0.20692 | 0.0 | 1.56 Other | | 0.05203 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277830 ave 277830 max 277830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277830 Ave neighs/atom = 138.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.400116375581, Press = -0.760393242343224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13456.558 -13456.558 -13538.033 -13538.033 315.31498 315.31498 31361.792 31361.792 1808.8772 1808.8772 42000 -13462.131 -13462.131 -13542.181 -13542.181 309.79997 309.79997 31390.444 31390.444 -1093.8029 -1093.8029 Loop time of 12.6551 on 1 procs for 1000 steps with 2000 atoms Performance: 6.827 ns/day, 3.515 hours/ns, 79.020 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.363 | 12.363 | 12.363 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052519 | 0.052519 | 0.052519 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22715 | 0.22715 | 0.22715 | 0.0 | 1.79 Other | | 0.01202 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278280 ave 278280 max 278280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278280 Ave neighs/atom = 139.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.356607780703, Press = -0.0945276271179325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13462.131 -13462.131 -13542.181 -13542.181 309.79997 309.79997 31390.444 31390.444 -1093.8029 -1093.8029 43000 -13454.833 -13454.833 -13537.877 -13537.877 321.39098 321.39098 31388.955 31388.955 -529.48721 -529.48721 Loop time of 12.9273 on 1 procs for 1000 steps with 2000 atoms Performance: 6.684 ns/day, 3.591 hours/ns, 77.356 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.674 | 12.674 | 12.674 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05415 | 0.05415 | 0.05415 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18687 | 0.18687 | 0.18687 | 0.0 | 1.45 Other | | 0.01195 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277594 ave 277594 max 277594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277594 Ave neighs/atom = 138.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.297657738864, Press = -2.17936176055781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13454.833 -13454.833 -13537.877 -13537.877 321.39098 321.39098 31388.955 31388.955 -529.48721 -529.48721 44000 -13454.226 -13454.226 -13537.211 -13537.211 321.15839 321.15839 31366.617 31366.617 1462.756 1462.756 Loop time of 10.3264 on 1 procs for 1000 steps with 2000 atoms Performance: 8.367 ns/day, 2.868 hours/ns, 96.839 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.056 | 10.056 | 10.056 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092504 | 0.092504 | 0.092504 | 0.0 | 0.90 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14599 | 0.14599 | 0.14599 | 0.0 | 1.41 Other | | 0.03189 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277956 ave 277956 max 277956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277956 Ave neighs/atom = 138.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31383.1465760625 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0