# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.61472986638546*${_u_distance} variable latticeconst_converted equal 3.61472986638546*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61472986638546 Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000448942 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_NN_Johnson_1988_Cu__MO_887933271505_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47231.0436657989 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47231.0436657989/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47231.0436657989/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47231.0436657989/(1*1*${_u_distance}) variable V0_metal equal 47231.0436657989/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47231.0436657989*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47231.0436657989 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47231.044 47231.044 3426.8679 3426.8679 1000 -13948.923 -13948.923 -14101.586 -14101.586 295.33718 295.33718 47902.81 47902.81 -707.65422 -707.65422 Loop time of 15.9752 on 1 procs for 1000 steps with 4000 atoms Performance: 5.408 ns/day, 4.438 hours/ns, 62.597 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.396 | 15.396 | 15.396 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13977 | 0.13977 | 0.13977 | 0.0 | 0.87 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31918 | 0.31918 | 0.31918 | 0.0 | 2.00 Other | | 0.1202 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13948.923 -13948.923 -14101.586 -14101.586 295.33718 295.33718 47902.81 47902.81 -707.65422 -707.65422 2000 -13962.008 -13962.008 -14109.784 -14109.784 285.88303 285.88303 47871.284 47871.284 -1275.971 -1275.971 Loop time of 17.2064 on 1 procs for 1000 steps with 4000 atoms Performance: 5.021 ns/day, 4.780 hours/ns, 58.118 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.582 | 16.582 | 16.582 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.61 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35824 | 0.35824 | 0.35824 | 0.0 | 2.08 Other | | 0.16 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5205 ave 5205 max 5205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219622 ave 219622 max 219622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219622 Ave neighs/atom = 54.9055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13962.008 -13962.008 -14109.784 -14109.784 285.88303 285.88303 47871.284 47871.284 -1275.971 -1275.971 3000 -13949.905 -13949.905 -14105.638 -14105.638 301.27491 301.27491 47856.116 47856.116 -178.85207 -178.85207 Loop time of 17.9844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.604 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.29 | 17.29 | 17.29 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076517 | 0.076517 | 0.076517 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.53817 | 0.53817 | 0.53817 | 0.0 | 2.99 Other | | 0.07973 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5278 ave 5278 max 5278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219124 ave 219124 max 219124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219124 Ave neighs/atom = 54.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13949.905 -13949.905 -14105.638 -14105.638 301.27491 301.27491 47856.116 47856.116 -178.85207 -178.85207 4000 -13957.681 -13957.681 -14109.242 -14109.242 293.20452 293.20452 47822.764 47822.764 507.01181 507.01181 Loop time of 16.8713 on 1 procs for 1000 steps with 4000 atoms Performance: 5.121 ns/day, 4.686 hours/ns, 59.272 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.338 | 16.338 | 16.338 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095984 | 0.095984 | 0.095984 | 0.0 | 0.57 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.3477 | 0.3477 | 0.3477 | 0.0 | 2.06 Other | | 0.0896 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249 ave 5249 max 5249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218956 ave 218956 max 218956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218956 Ave neighs/atom = 54.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13957.681 -13957.681 -14109.242 -14109.242 293.20452 293.20452 47822.764 47822.764 507.01181 507.01181 5000 -13956.812 -13956.812 -14107.58 -14107.58 291.67206 291.67206 47833.571 47833.571 249.57489 249.57489 Loop time of 16.4604 on 1 procs for 1000 steps with 4000 atoms Performance: 5.249 ns/day, 4.572 hours/ns, 60.752 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.957 | 15.957 | 15.957 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055738 | 0.055738 | 0.055738 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40784 | 0.40784 | 0.40784 | 0.0 | 2.48 Other | | 0.03953 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218960 ave 218960 max 218960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218960 Ave neighs/atom = 54.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.169607903674, Press = 219.534484570804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13956.812 -13956.812 -14107.58 -14107.58 291.67206 291.67206 47833.571 47833.571 249.57489 249.57489 6000 -13956.292 -13956.292 -14105.471 -14105.471 288.59639 288.59639 47843.5 47843.5 185.42777 185.42777 Loop time of 16.1121 on 1 procs for 1000 steps with 4000 atoms Performance: 5.362 ns/day, 4.476 hours/ns, 62.065 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.594 | 15.594 | 15.594 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075738 | 0.075738 | 0.075738 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38266 | 0.38266 | 0.38266 | 0.0 | 2.37 Other | | 0.05976 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5251 ave 5251 max 5251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219014 ave 219014 max 219014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219014 Ave neighs/atom = 54.7535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.504274155031, Press = 1.02610420668901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13956.292 -13956.292 -14105.471 -14105.471 288.59639 288.59639 47843.5 47843.5 185.42777 185.42777 7000 -13951.217 -13951.217 -14105.104 -14105.104 297.70422 297.70422 47889.919 47889.919 -1286.2506 -1286.2506 Loop time of 17.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 5.015 ns/day, 4.786 hours/ns, 58.041 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.631 | 16.631 | 16.631 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095785 | 0.095785 | 0.095785 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4531 | 0.4531 | 0.4531 | 0.0 | 2.63 Other | | 0.0497 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219108 ave 219108 max 219108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219108 Ave neighs/atom = 54.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.966717462676, Press = 4.96909642038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13951.217 -13951.217 -14105.104 -14105.104 297.70422 297.70422 47889.919 47889.919 -1286.2506 -1286.2506 8000 -13956.942 -13956.942 -14107.19 -14107.19 290.66641 290.66641 47841.677 47841.677 67.847952 67.847952 Loop time of 16.9271 on 1 procs for 1000 steps with 4000 atoms Performance: 5.104 ns/day, 4.702 hours/ns, 59.077 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.469 | 16.469 | 16.469 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055454 | 0.055454 | 0.055454 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.38273 | 0.38273 | 0.38273 | 0.0 | 2.26 Other | | 0.0197 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5191 ave 5191 max 5191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218716 ave 218716 max 218716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218716 Ave neighs/atom = 54.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.222638768706, Press = -16.0373538736716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13956.942 -13956.942 -14107.19 -14107.19 290.66641 290.66641 47841.677 47841.677 67.847952 67.847952 9000 -13960.406 -13960.406 -14113.241 -14113.241 295.66976 295.66976 47758.041 47758.041 2211.1003 2211.1003 Loop time of 13.2114 on 1 procs for 1000 steps with 4000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.692 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.623 | 12.623 | 12.623 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055405 | 0.055405 | 0.055405 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49341 | 0.49341 | 0.49341 | 0.0 | 3.73 Other | | 0.03963 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5189 ave 5189 max 5189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218932 ave 218932 max 218932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218932 Ave neighs/atom = 54.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.058666837035, Press = 6.16774463039157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13960.406 -13960.406 -14113.241 -14113.241 295.66976 295.66976 47758.041 47758.041 2211.1003 2211.1003 10000 -13952.029 -13952.029 -14103.434 -14103.434 292.90301 292.90301 47874.788 47874.788 -732.50402 -732.50402 Loop time of 13.0375 on 1 procs for 1000 steps with 4000 atoms Performance: 6.627 ns/day, 3.622 hours/ns, 76.702 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.533 | 12.533 | 12.533 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095772 | 0.095772 | 0.095772 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33827 | 0.33827 | 0.33827 | 0.0 | 2.59 Other | | 0.07067 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5213 ave 5213 max 5213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219410 ave 219410 max 219410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219410 Ave neighs/atom = 54.8525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924645908247, Press = 8.74762093406332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13952.029 -13952.029 -14103.434 -14103.434 292.90301 292.90301 47874.788 47874.788 -732.50402 -732.50402 11000 -13956.894 -13956.894 -14106.809 -14106.809 290.0214 290.0214 47868.254 47868.254 -685.80581 -685.80581 Loop time of 15.1719 on 1 procs for 1000 steps with 4000 atoms Performance: 5.695 ns/day, 4.214 hours/ns, 65.911 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.421 | 14.421 | 14.421 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18638 | 0.18638 | 0.18638 | 0.0 | 1.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52419 | 0.52419 | 0.52419 | 0.0 | 3.45 Other | | 0.0398 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5222 ave 5222 max 5222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218986 ave 218986 max 218986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218986 Ave neighs/atom = 54.7465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.662327693956, Press = -0.952681515887498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13956.894 -13956.894 -14106.809 -14106.809 290.0214 290.0214 47868.254 47868.254 -685.80581 -685.80581 12000 -13952.313 -13952.313 -14107.985 -14107.985 301.15684 301.15684 47823.059 47823.059 513.85181 513.85181 Loop time of 15.3649 on 1 procs for 1000 steps with 4000 atoms Performance: 5.623 ns/day, 4.268 hours/ns, 65.083 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.757 | 14.757 | 14.757 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085496 | 0.085496 | 0.085496 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4424 | 0.4424 | 0.4424 | 0.0 | 2.88 Other | | 0.07961 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5223 ave 5223 max 5223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218968 ave 218968 max 218968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218968 Ave neighs/atom = 54.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.787144846478, Press = 3.71168931849046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13952.313 -13952.313 -14107.985 -14107.985 301.15684 301.15684 47823.059 47823.059 513.85181 513.85181 13000 -13950.976 -13950.976 -14104.032 -14104.032 296.09732 296.09732 47872.128 47872.128 -901.54291 -901.54291 Loop time of 15.024 on 1 procs for 1000 steps with 4000 atoms Performance: 5.751 ns/day, 4.173 hours/ns, 66.560 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.615 | 14.615 | 14.615 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095808 | 0.095808 | 0.095808 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.294 | 0.294 | 0.294 | 0.0 | 1.96 Other | | 0.01959 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5222 ave 5222 max 5222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219122 ave 219122 max 219122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219122 Ave neighs/atom = 54.7805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.923755854412, Press = 4.45047438427263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13950.976 -13950.976 -14104.032 -14104.032 296.09732 296.09732 47872.128 47872.128 -901.54291 -901.54291 14000 -13953.743 -13953.743 -14106.094 -14106.094 294.73396 294.73396 47896.76 47896.76 -1416.8949 -1416.8949 Loop time of 15.4779 on 1 procs for 1000 steps with 4000 atoms Performance: 5.582 ns/day, 4.299 hours/ns, 64.608 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.874 | 14.874 | 14.874 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17588 | 0.17588 | 0.17588 | 0.0 | 1.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38836 | 0.38836 | 0.38836 | 0.0 | 2.51 Other | | 0.03931 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249 ave 5249 max 5249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218566 ave 218566 max 218566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218566 Ave neighs/atom = 54.6415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.975775885708, Press = -1.45397691254632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13953.743 -13953.743 -14106.094 -14106.094 294.73396 294.73396 47896.76 47896.76 -1416.8949 -1416.8949 15000 -13955.808 -13955.808 -14110.157 -14110.157 298.59947 298.59947 47773.776 47773.776 1784.3904 1784.3904 Loop time of 14.1543 on 1 procs for 1000 steps with 4000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.650 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.757 | 13.757 | 13.757 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094186 | 0.094186 | 0.094186 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28318 | 0.28318 | 0.28318 | 0.0 | 2.00 Other | | 0.01976 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5251 ave 5251 max 5251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219114 ave 219114 max 219114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219114 Ave neighs/atom = 54.7785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899801793534, Press = -2.92027865763874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13955.808 -13955.808 -14110.157 -14110.157 298.59947 298.59947 47773.776 47773.776 1784.3904 1784.3904 16000 -13958.342 -13958.342 -14113.782 -14113.782 300.7105 300.7105 47818.936 47818.936 278.6118 278.6118 Loop time of 14.914 on 1 procs for 1000 steps with 4000 atoms Performance: 5.793 ns/day, 4.143 hours/ns, 67.051 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.388 | 14.388 | 14.388 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38926 | 0.38926 | 0.38926 | 0.0 | 2.61 Other | | 0.01964 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5259 ave 5259 max 5259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218914 ave 218914 max 218914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218914 Ave neighs/atom = 54.7285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.956411969109, Press = 4.73828597808945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13958.342 -13958.342 -14113.782 -14113.782 300.7105 300.7105 47818.936 47818.936 278.6118 278.6118 17000 -13954.461 -13954.461 -14106.489 -14106.489 294.10833 294.10833 47846.261 47846.261 9.9459797 9.9459797 Loop time of 14.0817 on 1 procs for 1000 steps with 4000 atoms Performance: 6.136 ns/day, 3.912 hours/ns, 71.014 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.542 | 13.542 | 13.542 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066084 | 0.066084 | 0.066084 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40388 | 0.40388 | 0.40388 | 0.0 | 2.87 Other | | 0.06975 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5237 ave 5237 max 5237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219176 ave 219176 max 219176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219176 Ave neighs/atom = 54.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.18877025755, Press = 2.11790554602737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13954.461 -13954.461 -14106.489 -14106.489 294.10833 294.10833 47846.261 47846.261 9.9459797 9.9459797 18000 -13956.586 -13956.586 -14107.539 -14107.539 292.02797 292.02797 47872.694 47872.694 -821.11496 -821.11496 Loop time of 13.9512 on 1 procs for 1000 steps with 4000 atoms Performance: 6.193 ns/day, 3.875 hours/ns, 71.678 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.457 | 13.457 | 13.457 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35912 | 0.35912 | 0.35912 | 0.0 | 2.57 Other | | 0.01958 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5237 ave 5237 max 5237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219084 ave 219084 max 219084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219084 Ave neighs/atom = 54.771 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.212299731905, Press = -1.13711809627601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13956.586 -13956.586 -14107.539 -14107.539 292.02797 292.02797 47872.694 47872.694 -821.11496 -821.11496 19000 -13959.752 -13959.752 -14111.225 -14111.225 293.03488 293.03488 47814.215 47814.215 327.97922 327.97922 Loop time of 13.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 6.266 ns/day, 3.830 hours/ns, 72.518 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.39 | 13.39 | 13.39 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14599 | 0.14599 | 0.14599 | 0.0 | 1.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21427 | 0.21427 | 0.21427 | 0.0 | 1.55 Other | | 0.03959 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5188 ave 5188 max 5188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218858 ave 218858 max 218858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218858 Ave neighs/atom = 54.7145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.212440534026, Press = -2.6900527907736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13959.752 -13959.752 -14111.225 -14111.225 293.03488 293.03488 47814.215 47814.215 327.97922 327.97922 20000 -13953.802 -13953.802 -14105.959 -14105.959 294.35724 294.35724 47772.013 47772.013 2382.419 2382.419 Loop time of 13.4172 on 1 procs for 1000 steps with 4000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.531 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.949 | 12.949 | 12.949 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07592 | 0.07592 | 0.07592 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37222 | 0.37222 | 0.37222 | 0.0 | 2.77 Other | | 0.01953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5222 ave 5222 max 5222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218840 ave 218840 max 218840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218840 Ave neighs/atom = 54.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.26557859754, Press = 5.283985731119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13953.802 -13953.802 -14105.959 -14105.959 294.35724 294.35724 47772.013 47772.013 2382.419 2382.419 21000 -13954.88 -13954.88 -14106.761 -14106.761 293.82415 293.82415 47866.915 47866.915 -820.259 -820.259 Loop time of 12.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 6.874 ns/day, 3.492 hours/ns, 79.556 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.122 | 12.122 | 12.122 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055808 | 0.055808 | 0.055808 | 0.0 | 0.44 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.34002 | 0.34002 | 0.34002 | 0.0 | 2.71 Other | | 0.05217 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5229 ave 5229 max 5229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218956 ave 218956 max 218956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218956 Ave neighs/atom = 54.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.359850781654, Press = 1.87055075222616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13954.88 -13954.88 -14106.761 -14106.761 293.82415 293.82415 47866.915 47866.915 -820.259 -820.259 22000 -13947.986 -13947.986 -14103.019 -14103.019 299.92121 299.92121 47850.519 47850.519 198.92966 198.92966 Loop time of 12.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 7.015 ns/day, 3.421 hours/ns, 81.191 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.881 | 11.881 | 11.881 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050518 | 0.050518 | 0.050518 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36556 | 0.36556 | 0.36556 | 0.0 | 2.97 Other | | 0.01982 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5256 ave 5256 max 5256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218710 ave 218710 max 218710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218710 Ave neighs/atom = 54.6775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.365742409394, Press = 0.924438388585988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13947.986 -13947.986 -14103.019 -14103.019 299.92121 299.92121 47850.519 47850.519 198.92966 198.92966 23000 -13956.948 -13956.948 -14109.017 -14109.017 294.1894 294.1894 47850.973 47850.973 -459.43956 -459.43956 Loop time of 12.2701 on 1 procs for 1000 steps with 4000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.499 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.869 | 11.869 | 11.869 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035889 | 0.035889 | 0.035889 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32281 | 0.32281 | 0.32281 | 0.0 | 2.63 Other | | 0.04227 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5282 ave 5282 max 5282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218928 ave 218928 max 218928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218928 Ave neighs/atom = 54.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.424812696669, Press = 0.441273016390823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13956.948 -13956.948 -14109.017 -14109.017 294.1894 294.1894 47850.973 47850.973 -459.43956 -459.43956 24000 -13957.263 -13957.263 -14108.063 -14108.063 291.73449 291.73449 47838.529 47838.529 108.50442 108.50442 Loop time of 12.5195 on 1 procs for 1000 steps with 4000 atoms Performance: 6.901 ns/day, 3.478 hours/ns, 79.875 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.117 | 12.117 | 12.117 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046694 | 0.046694 | 0.046694 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29643 | 0.29643 | 0.29643 | 0.0 | 2.37 Other | | 0.05979 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5269 ave 5269 max 5269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218850 ave 218850 max 218850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218850 Ave neighs/atom = 54.7125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.386144274712, Press = -0.870207522044091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13957.263 -13957.263 -14108.063 -14108.063 291.73449 291.73449 47838.529 47838.529 108.50442 108.50442 25000 -13953.063 -13953.063 -14107.512 -14107.512 298.79161 298.79161 47805.985 47805.985 1173.5665 1173.5665 Loop time of 12.3812 on 1 procs for 1000 steps with 4000 atoms Performance: 6.978 ns/day, 3.439 hours/ns, 80.768 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.951 | 11.951 | 11.951 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077116 | 0.077116 | 0.077116 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31374 | 0.31374 | 0.31374 | 0.0 | 2.53 Other | | 0.03959 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5203 ave 5203 max 5203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219056 ave 219056 max 219056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219056 Ave neighs/atom = 54.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.431780563899, Press = 1.30819165075045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13953.063 -13953.063 -14107.512 -14107.512 298.79161 298.79161 47805.985 47805.985 1173.5665 1173.5665 26000 -13955.928 -13955.928 -14106.393 -14106.393 291.08472 291.08472 47889.412 47889.412 -1345.5144 -1345.5144 Loop time of 10.8019 on 1 procs for 1000 steps with 4000 atoms Performance: 7.999 ns/day, 3.001 hours/ns, 92.576 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035811 | 0.035811 | 0.035811 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37593 | 0.37593 | 0.37593 | 0.0 | 3.48 Other | | 0.01982 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5259 ave 5259 max 5259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219138 ave 219138 max 219138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219138 Ave neighs/atom = 54.7845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.478946492429, Press = 2.71014399103185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13955.928 -13955.928 -14106.393 -14106.393 291.08472 291.08472 47889.412 47889.412 -1345.5144 -1345.5144 27000 -13953.519 -13953.519 -14105.715 -14105.715 294.43373 294.43373 47880.194 47880.194 -994.73612 -994.73612 Loop time of 11.3201 on 1 procs for 1000 steps with 4000 atoms Performance: 7.632 ns/day, 3.144 hours/ns, 88.339 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076079 | 0.076079 | 0.076079 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33395 | 0.33395 | 0.33395 | 0.0 | 2.95 Other | | 0.01971 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218794 ave 218794 max 218794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218794 Ave neighs/atom = 54.6985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.457995060077, Press = -1.08121014957828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13953.519 -13953.519 -14105.715 -14105.715 294.43373 294.43373 47880.194 47880.194 -994.73612 -994.73612 28000 -13948.737 -13948.737 -14104.089 -14104.089 300.53917 300.53917 47822.839 47822.839 938.5855 938.5855 Loop time of 9.12687 on 1 procs for 1000 steps with 4000 atoms Performance: 9.467 ns/day, 2.535 hours/ns, 109.567 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8381 | 8.8381 | 8.8381 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035545 | 0.035545 | 0.035545 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21353 | 0.21353 | 0.21353 | 0.0 | 2.34 Other | | 0.03965 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218782 ave 218782 max 218782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218782 Ave neighs/atom = 54.6955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.49701154596, Press = 0.464798030775953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13948.737 -13948.737 -14104.089 -14104.089 300.53917 300.53917 47822.839 47822.839 938.5855 938.5855 29000 -13955.788 -13955.788 -14107.348 -14107.348 293.20328 293.20328 47834.46 47834.46 170.65239 170.65239 Loop time of 11.4413 on 1 procs for 1000 steps with 4000 atoms Performance: 7.552 ns/day, 3.178 hours/ns, 87.403 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 1.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3227 | 0.3227 | 0.3227 | 0.0 | 2.82 Other | | 0.01966 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5196 ave 5196 max 5196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218940 ave 218940 max 218940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218940 Ave neighs/atom = 54.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.545382003284, Press = 1.61305435368311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13955.788 -13955.788 -14107.348 -14107.348 293.20328 293.20328 47834.46 47834.46 170.65239 170.65239 30000 -13952.606 -13952.606 -14104.995 -14104.995 294.80726 294.80726 47859.522 47859.522 -49.472297 -49.472297 Loop time of 10.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 8.049 ns/day, 2.982 hours/ns, 93.154 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075509 | 0.075509 | 0.075509 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22422 | 0.22422 | 0.22422 | 0.0 | 2.09 Other | | 0.03976 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5201 ave 5201 max 5201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218974 ave 218974 max 218974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218974 Ave neighs/atom = 54.7435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.540519147296, Press = 0.955016879767154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13952.606 -13952.606 -14104.995 -14104.995 294.80726 294.80726 47859.522 47859.522 -49.472297 -49.472297 31000 -13953.842 -13953.842 -14107.003 -14107.003 296.29989 296.29989 47864.527 47864.527 -588.64081 -588.64081 Loop time of 10.2739 on 1 procs for 1000 steps with 4000 atoms Performance: 8.410 ns/day, 2.854 hours/ns, 97.334 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8938 | 9.8938 | 9.8938 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08595 | 0.08595 | 0.08595 | 0.0 | 0.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26454 | 0.26454 | 0.26454 | 0.0 | 2.57 Other | | 0.0296 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184 ave 5184 max 5184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218956 ave 218956 max 218956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218956 Ave neighs/atom = 54.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.504802805037, Press = 0.67743214563442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13953.842 -13953.842 -14107.003 -14107.003 296.29989 296.29989 47864.527 47864.527 -588.64081 -588.64081 32000 -13955.764 -13955.764 -14106.303 -14106.303 291.22836 291.22836 47853.592 47853.592 -292.28293 -292.28293 Loop time of 10.6946 on 1 procs for 1000 steps with 4000 atoms Performance: 8.079 ns/day, 2.971 hours/ns, 93.506 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.244 | 10.244 | 10.244 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085947 | 0.085947 | 0.085947 | 0.0 | 0.80 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32449 | 0.32449 | 0.32449 | 0.0 | 3.03 Other | | 0.04011 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5245 ave 5245 max 5245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218988 ave 218988 max 218988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218988 Ave neighs/atom = 54.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.503286544844, Press = -0.711657379822196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13955.764 -13955.764 -14106.303 -14106.303 291.22836 291.22836 47853.592 47853.592 -292.28293 -292.28293 33000 -13954.016 -13954.016 -14105.563 -14105.563 293.17818 293.17818 47797.696 47797.696 1344.038 1344.038 Loop time of 10.722 on 1 procs for 1000 steps with 4000 atoms Performance: 8.058 ns/day, 2.978 hours/ns, 93.266 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.409 | 10.409 | 10.409 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045961 | 0.045961 | 0.045961 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24709 | 0.24709 | 0.24709 | 0.0 | 2.30 Other | | 0.0195 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218930 ave 218930 max 218930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218930 Ave neighs/atom = 54.7325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50576501827, Press = -0.109428290506795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13954.016 -13954.016 -14105.563 -14105.563 293.17818 293.17818 47797.696 47797.696 1344.038 1344.038 34000 -13954.468 -13954.468 -14104.762 -14104.762 290.75549 290.75549 47828.984 47828.984 532.85647 532.85647 Loop time of 11.4083 on 1 procs for 1000 steps with 4000 atoms Performance: 7.573 ns/day, 3.169 hours/ns, 87.655 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065879 | 0.065879 | 0.065879 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28329 | 0.28329 | 0.28329 | 0.0 | 2.48 Other | | 0.01948 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5310 ave 5310 max 5310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218948 ave 218948 max 218948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218948 Ave neighs/atom = 54.737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.518467559395, Press = 1.67953998810959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13954.468 -13954.468 -14104.762 -14104.762 290.75549 290.75549 47828.984 47828.984 532.85647 532.85647 35000 -13948.04 -13948.04 -14098.406 -14098.406 290.89431 290.89431 47924.251 47924.251 -1628.8815 -1628.8815 Loop time of 10.4557 on 1 procs for 1000 steps with 4000 atoms Performance: 8.263 ns/day, 2.904 hours/ns, 95.642 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03604 | 0.03604 | 0.03604 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26269 | 0.26269 | 0.26269 | 0.0 | 2.51 Other | | 0.01962 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5290 ave 5290 max 5290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218868 ave 218868 max 218868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218868 Ave neighs/atom = 54.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.512202372731, Press = -0.574215570176016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13948.04 -13948.04 -14098.406 -14098.406 290.89431 290.89431 47924.251 47924.251 -1628.8815 -1628.8815 36000 -13957.431 -13957.431 -14107.163 -14107.163 289.6657 289.6657 47808.859 47808.859 807.46507 807.46507 Loop time of 11.8965 on 1 procs for 1000 steps with 4000 atoms Performance: 7.263 ns/day, 3.305 hours/ns, 84.058 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074694 | 0.074694 | 0.074694 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42024 | 0.42024 | 0.42024 | 0.0 | 3.53 Other | | 0.07933 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5203 ave 5203 max 5203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218884 ave 218884 max 218884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218884 Ave neighs/atom = 54.721 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.455240092262, Press = -0.41399439934938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13957.431 -13957.431 -14107.163 -14107.163 289.6657 289.6657 47808.859 47808.859 807.46507 807.46507 37000 -13954.217 -13954.217 -14108.459 -14108.459 298.39148 298.39148 47840.859 47840.859 -21.806355 -21.806355 Loop time of 11.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.947 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054855 | 0.054855 | 0.054855 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33229 | 0.33229 | 0.33229 | 0.0 | 2.79 Other | | 0.01908 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5260 ave 5260 max 5260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218952 ave 218952 max 218952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218952 Ave neighs/atom = 54.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.405852391111, Press = 0.799873861841732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13954.217 -13954.217 -14108.459 -14108.459 298.39148 298.39148 47840.859 47840.859 -21.806355 -21.806355 38000 -13956.649 -13956.649 -14106.951 -14106.951 290.76963 290.76963 47853.71 47853.71 22.271867 22.271867 Loop time of 11.937 on 1 procs for 1000 steps with 4000 atoms Performance: 7.238 ns/day, 3.316 hours/ns, 83.773 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034976 | 0.034976 | 0.034976 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33067 | 0.33067 | 0.33067 | 0.0 | 2.77 Other | | 0.01916 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5210 ave 5210 max 5210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218826 ave 218826 max 218826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218826 Ave neighs/atom = 54.7065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.387879489719, Press = 0.335546365028432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13956.649 -13956.649 -14106.951 -14106.951 290.76963 290.76963 47853.71 47853.71 22.271867 22.271867 39000 -13954.071 -13954.071 -14104.738 -14104.738 291.47452 291.47452 47826.372 47826.372 438.01352 438.01352 Loop time of 11.836 on 1 procs for 1000 steps with 4000 atoms Performance: 7.300 ns/day, 3.288 hours/ns, 84.488 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.503 | 11.503 | 11.503 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 0.97 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1791 | 0.1791 | 0.1791 | 0.0 | 1.51 Other | | 0.03909 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5195 ave 5195 max 5195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219108 ave 219108 max 219108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219108 Ave neighs/atom = 54.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.418217845403, Press = -0.0185821516811042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13954.071 -13954.071 -14104.738 -14104.738 291.47452 291.47452 47826.372 47826.372 438.01352 438.01352 40000 -13951.685 -13951.685 -14106.129 -14106.129 298.78278 298.78278 47825.737 47825.737 435.76138 435.76138 Loop time of 11.8942 on 1 procs for 1000 steps with 4000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.075 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.531 | 11.531 | 11.531 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034772 | 0.034772 | 0.034772 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23948 | 0.23948 | 0.23948 | 0.0 | 2.01 Other | | 0.08929 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5274 ave 5274 max 5274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218706 ave 218706 max 218706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218706 Ave neighs/atom = 54.6765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.382508330876, Press = 1.99685235771475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13951.685 -13951.685 -14106.129 -14106.129 298.78278 298.78278 47825.737 47825.737 435.76138 435.76138 41000 -13949.943 -13949.943 -14101.671 -14101.671 293.5286 293.5286 47933.267 47933.267 -2157.1904 -2157.1904 Loop time of 11.9753 on 1 procs for 1000 steps with 4000 atoms Performance: 7.215 ns/day, 3.326 hours/ns, 83.505 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.729 | 11.729 | 11.729 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035064 | 0.035064 | 0.035064 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19165 | 0.19165 | 0.19165 | 0.0 | 1.60 Other | | 0.01941 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218956 ave 218956 max 218956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218956 Ave neighs/atom = 54.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.390988141887, Press = 0.483884188325754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13949.943 -13949.943 -14101.671 -14101.671 293.5286 293.5286 47933.267 47933.267 -2157.1904 -2157.1904 42000 -13958.327 -13958.327 -14108.371 -14108.371 290.27084 290.27084 47832.859 47832.859 276.83007 276.83007 Loop time of 12.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 7.170 ns/day, 3.347 hours/ns, 82.984 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.634 | 11.634 | 11.634 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074942 | 0.074942 | 0.074942 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3017 | 0.3017 | 0.3017 | 0.0 | 2.50 Other | | 0.03945 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5215 ave 5215 max 5215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218590 ave 218590 max 218590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218590 Ave neighs/atom = 54.6475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.413270241355, Press = -0.730398441327642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13958.327 -13958.327 -14108.371 -14108.371 290.27084 290.27084 47832.859 47832.859 276.83007 276.83007 43000 -13955.231 -13955.231 -14107.671 -14107.671 294.90614 294.90614 47830.015 47830.015 207.64574 207.64574 Loop time of 11.9891 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.409 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055206 | 0.055206 | 0.055206 | 0.0 | 0.46 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39238 | 0.39238 | 0.39238 | 0.0 | 3.27 Other | | 0.03924 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5285 ave 5285 max 5285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218970 ave 218970 max 218970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218970 Ave neighs/atom = 54.7425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.418642987258, Press = 0.867301999793789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13955.231 -13955.231 -14107.671 -14107.671 294.90614 294.90614 47830.015 47830.015 207.64574 207.64574 44000 -13956.895 -13956.895 -14109.62 -14109.62 295.45736 295.45736 47816.527 47816.527 355.85525 355.85525 Loop time of 11.7627 on 1 procs for 1000 steps with 4000 atoms Performance: 7.345 ns/day, 3.267 hours/ns, 85.015 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096058 | 0.096058 | 0.096058 | 0.0 | 0.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3206 | 0.3206 | 0.3206 | 0.0 | 2.73 Other | | 0.05927 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5265 ave 5265 max 5265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218578 ave 218578 max 218578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218578 Ave neighs/atom = 54.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.439610691715, Press = 0.518225626857811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13956.895 -13956.895 -14109.62 -14109.62 295.45736 295.45736 47816.527 47816.527 355.85525 355.85525 45000 -13952.763 -13952.763 -14105.492 -14105.492 295.4637 295.4637 47830.24 47830.24 501.88424 501.88424 Loop time of 11.8926 on 1 procs for 1000 steps with 4000 atoms Performance: 7.265 ns/day, 3.304 hours/ns, 84.086 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075037 | 0.075037 | 0.075037 | 0.0 | 0.63 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32094 | 0.32094 | 0.32094 | 0.0 | 2.70 Other | | 0.05912 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5256 ave 5256 max 5256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218808 ave 218808 max 218808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218808 Ave neighs/atom = 54.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.410095550235, Press = 0.951955962321666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13952.763 -13952.763 -14105.492 -14105.492 295.4637 295.4637 47830.24 47830.24 501.88424 501.88424 46000 -13958.021 -13958.021 -14108.164 -14108.164 290.46218 290.46218 47859.423 47859.423 -438.85185 -438.85185 Loop time of 11.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 7.257 ns/day, 3.307 hours/ns, 83.990 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095434 | 0.095434 | 0.095434 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32987 | 0.32987 | 0.32987 | 0.0 | 2.77 Other | | 0.01942 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5279 ave 5279 max 5279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218954 ave 218954 max 218954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218954 Ave neighs/atom = 54.7385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.425113833597, Press = 1.07358017270897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13958.021 -13958.021 -14108.164 -14108.164 290.46218 290.46218 47859.423 47859.423 -438.85185 -438.85185 47000 -13961.561 -13961.561 -14107.954 -14107.954 283.20871 283.20871 47858.072 47858.072 -803.70004 -803.70004 Loop time of 12.104 on 1 procs for 1000 steps with 4000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.617 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.667 | 11.667 | 11.667 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075284 | 0.075284 | 0.075284 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3016 | 0.3016 | 0.3016 | 0.0 | 2.49 Other | | 0.05998 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5227 ave 5227 max 5227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219092 ave 219092 max 219092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219092 Ave neighs/atom = 54.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.380710961804, Press = -0.284854110565997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13961.561 -13961.561 -14107.954 -14107.954 283.20871 283.20871 47858.072 47858.072 -803.70004 -803.70004 48000 -13955.434 -13955.434 -14109.21 -14109.21 297.48896 297.48896 47819.209 47819.209 663.29441 663.29441 Loop time of 11.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 7.294 ns/day, 3.290 hours/ns, 84.421 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13471 | 0.13471 | 0.13471 | 0.0 | 1.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29956 | 0.29956 | 0.29956 | 0.0 | 2.53 Other | | 0.01923 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218816 ave 218816 max 218816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218816 Ave neighs/atom = 54.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.35042481584, Press = 0.214072585237564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13955.434 -13955.434 -14109.21 -14109.21 297.48896 297.48896 47819.209 47819.209 663.29441 663.29441 49000 -13954.133 -13954.133 -14105.364 -14105.364 292.56567 292.56567 47847.675 47847.675 -140.37964 -140.37964 Loop time of 11.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 7.270 ns/day, 3.301 hours/ns, 84.145 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074849 | 0.074849 | 0.074849 | 0.0 | 0.63 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.4105 | 0.4105 | 0.4105 | 0.0 | 3.45 Other | | 0.01925 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5220 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218948 ave 218948 max 218948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218948 Ave neighs/atom = 54.737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.354045423193, Press = 1.73382645634004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13954.133 -13954.133 -14105.364 -14105.364 292.56567 292.56567 47847.675 47847.675 -140.37964 -140.37964 50000 -13946.452 -13946.452 -14102.054 -14102.054 301.02204 301.02204 47916.63 47916.63 -1698.1909 -1698.1909 Loop time of 12.0086 on 1 procs for 1000 steps with 4000 atoms Performance: 7.195 ns/day, 3.336 hours/ns, 83.273 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.563 | 11.563 | 11.563 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094902 | 0.094902 | 0.094902 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31102 | 0.31102 | 0.31102 | 0.0 | 2.59 Other | | 0.03961 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218632 ave 218632 max 218632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218632 Ave neighs/atom = 54.658 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 47844.2669256767 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0