# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.164849452674389*${_u_distance} variable latticeconst_converted equal 3.164849452674389*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16484945267439 Lattice spacing in x,y,z = 3.16485 3.16485 3.16485 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000340939 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31699.9931408946 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*1*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31699.9931408946*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31699.9931408946 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1287 ghost atom cutoff = 8.1287 binsize = 4.06435, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1287 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 -17449.409 -17449.409 -17519.988 -17519.988 273.15 273.15 31699.993 31699.993 2378.1531 2378.1531 1000 -17378.307 -17378.307 -17447.223 -17447.223 266.711 266.711 31800.201 31800.201 485.44498 485.44498 Loop time of 13.436 on 1 procs for 1000 steps with 2000 atoms Performance: 6.430 ns/day, 3.732 hours/ns, 74.427 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 | 13.092 | 13.092 | 13.092 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054226 | 0.054226 | 0.054226 | 0.0 | 0.40 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25708 | 0.25708 | 0.25708 | 0.0 | 1.91 Other | | 0.03272 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17378.307 -17378.307 -17447.223 -17447.223 266.711 266.711 31800.201 31800.201 485.44498 485.44498 2000 -17376.77 -17376.77 -17444.248 -17444.248 261.14548 261.14548 31773.575 31773.575 3012.0219 3012.0219 Loop time of 13.6157 on 1 procs for 1000 steps with 2000 atoms Performance: 6.346 ns/day, 3.782 hours/ns, 73.445 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07674 | 0.07674 | 0.07674 | 0.0 | 0.56 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2072 | 0.2072 | 0.2072 | 0.0 | 1.52 Other | | 0.05277 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274568 ave 274568 max 274568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274568 Ave neighs/atom = 137.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17376.77 -17376.77 -17444.248 -17444.248 261.14548 261.14548 31773.575 31773.575 3012.0219 3012.0219 3000 -17380.528 -17380.528 -17452.285 -17452.285 277.70584 277.70584 31789.247 31789.247 684.31422 684.31422 Loop time of 13.5895 on 1 procs for 1000 steps with 2000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.586 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074007 | 0.074007 | 0.074007 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19397 | 0.19397 | 0.19397 | 0.0 | 1.43 Other | | 0.03274 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275086 ave 275086 max 275086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275086 Ave neighs/atom = 137.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17380.528 -17380.528 -17452.285 -17452.285 277.70584 277.70584 31789.247 31789.247 684.31422 684.31422 4000 -17376.584 -17376.584 -17450.023 -17450.023 284.21493 284.21493 31786.961 31786.961 1302.4273 1302.4273 Loop time of 13.6785 on 1 procs for 1000 steps with 2000 atoms Performance: 6.316 ns/day, 3.800 hours/ns, 73.107 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.364 | 13.364 | 13.364 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054832 | 0.054832 | 0.054832 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22726 | 0.22726 | 0.22726 | 0.0 | 1.66 Other | | 0.03277 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274784 ave 274784 max 274784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274784 Ave neighs/atom = 137.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17376.584 -17376.584 -17450.023 -17450.023 284.21493 284.21493 31786.961 31786.961 1302.4273 1302.4273 5000 -17378.865 -17378.865 -17445.486 -17445.486 257.83156 257.83156 31804.765 31804.765 24.607482 24.607482 Loop time of 14.0391 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.230 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.744 | 13.744 | 13.744 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094642 | 0.094642 | 0.094642 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18801 | 0.18801 | 0.18801 | 0.0 | 1.34 Other | | 0.01275 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274862 ave 274862 max 274862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274862 Ave neighs/atom = 137.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.790885736658, Press = 159.877801496172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17378.865 -17378.865 -17445.486 -17445.486 257.83156 257.83156 31804.765 31804.765 24.607482 24.607482 6000 -17376.525 -17376.525 -17444.854 -17444.854 264.43842 264.43842 31826.143 31826.143 -1970.0044 -1970.0044 Loop time of 13.1171 on 1 procs for 1000 steps with 2000 atoms Performance: 6.587 ns/day, 3.644 hours/ns, 76.236 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.688 | 12.688 | 12.688 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094492 | 0.094492 | 0.094492 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26212 | 0.26212 | 0.26212 | 0.0 | 2.00 Other | | 0.07284 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274588 ave 274588 max 274588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274588 Ave neighs/atom = 137.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.052110094084, Press = 84.1484974625862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17376.525 -17376.525 -17444.854 -17444.854 264.43842 264.43842 31826.143 31826.143 -1970.0044 -1970.0044 7000 -17377.7 -17377.7 -17448.914 -17448.914 275.60771 275.60771 31803.336 31803.336 -7.6234275 -7.6234275 Loop time of 11.7134 on 1 procs for 1000 steps with 2000 atoms Performance: 7.376 ns/day, 3.254 hours/ns, 85.372 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054037 | 0.054037 | 0.054037 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 1.28 Other | | 0.05259 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274646 ave 274646 max 274646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274646 Ave neighs/atom = 137.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.556071654209, Press = 31.3227869356412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17377.7 -17377.7 -17448.914 -17448.914 275.60771 275.60771 31803.336 31803.336 -7.6234275 -7.6234275 8000 -17374.949 -17374.949 -17445.106 -17445.106 271.51374 271.51374 31779.832 31779.832 2438.4645 2438.4645 Loop time of 14.4775 on 1 procs for 1000 steps with 2000 atoms Performance: 5.968 ns/day, 4.022 hours/ns, 69.073 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.175 | 14.175 | 14.175 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074417 | 0.074417 | 0.074417 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19576 | 0.19576 | 0.19576 | 0.0 | 1.35 Other | | 0.03265 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274624 ave 274624 max 274624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274624 Ave neighs/atom = 137.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.139338983927, Press = 29.1301287424951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17374.949 -17374.949 -17445.106 -17445.106 271.51374 271.51374 31779.832 31779.832 2438.4645 2438.4645 9000 -17379.406 -17379.406 -17447.941 -17447.941 265.2364 265.2364 31798.377 31798.377 303.529 303.529 Loop time of 12.8356 on 1 procs for 1000 steps with 2000 atoms Performance: 6.731 ns/day, 3.565 hours/ns, 77.908 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.476 | 12.476 | 12.476 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073941 | 0.073941 | 0.073941 | 0.0 | 0.58 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.27286 | 0.27286 | 0.27286 | 0.0 | 2.13 Other | | 0.01246 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275058 ave 275058 max 275058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275058 Ave neighs/atom = 137.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.888030328389, Press = 4.80573793840119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17379.406 -17379.406 -17447.941 -17447.941 265.2364 265.2364 31798.377 31798.377 303.529 303.529 10000 -17378.87 -17378.87 -17450.511 -17450.511 277.25746 277.25746 31777.996 31777.996 2057.0958 2057.0958 Loop time of 13.0966 on 1 procs for 1000 steps with 2000 atoms Performance: 6.597 ns/day, 3.638 hours/ns, 76.356 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.878 | 12.878 | 12.878 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074239 | 0.074239 | 0.074239 | 0.0 | 0.57 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.13147 | 0.13147 | 0.13147 | 0.0 | 1.00 Other | | 0.01256 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274764 ave 274764 max 274764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274764 Ave neighs/atom = 137.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.047756192882, Press = 13.6712305337611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17378.87 -17378.87 -17450.511 -17450.511 277.25746 277.25746 31777.996 31777.996 2057.0958 2057.0958 11000 -17377.627 -17377.627 -17447.31 -17447.31 269.67752 269.67752 31822.015 31822.015 -1706.8391 -1706.8391 Loop time of 12.3242 on 1 procs for 1000 steps with 2000 atoms Performance: 7.011 ns/day, 3.423 hours/ns, 81.141 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.025 | 12.025 | 12.025 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074281 | 0.074281 | 0.074281 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19198 | 0.19198 | 0.19198 | 0.0 | 1.56 Other | | 0.03314 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274940 ave 274940 max 274940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274940 Ave neighs/atom = 137.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.641461452304, Press = 6.87815053731216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17377.627 -17377.627 -17447.31 -17447.31 269.67752 269.67752 31822.015 31822.015 -1706.8391 -1706.8391 12000 -17377.1 -17377.1 -17448.592 -17448.592 276.67948 276.67948 31838.134 31838.134 -3345.8284 -3345.8284 Loop time of 11.9873 on 1 procs for 1000 steps with 2000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.422 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.706 | 11.706 | 11.706 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054017 | 0.054017 | 0.054017 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19495 | 0.19495 | 0.19495 | 0.0 | 1.63 Other | | 0.03244 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274480 ave 274480 max 274480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274480 Ave neighs/atom = 137.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.655973849273, Press = 11.0418554653505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17377.1 -17377.1 -17448.592 -17448.592 276.67948 276.67948 31838.134 31838.134 -3345.8284 -3345.8284 13000 -17377.944 -17377.944 -17452.566 -17452.566 288.79628 288.79628 31802.472 31802.472 -387.24166 -387.24166 Loop time of 13.1483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.571 ns/day, 3.652 hours/ns, 76.056 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.851 | 12.851 | 12.851 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054338 | 0.054338 | 0.054338 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23052 | 0.23052 | 0.23052 | 0.0 | 1.75 Other | | 0.01268 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274460 ave 274460 max 274460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274460 Ave neighs/atom = 137.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.466367545651, Press = 2.38272511998505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17377.944 -17377.944 -17452.566 -17452.566 288.79628 288.79628 31802.472 31802.472 -387.24166 -387.24166 14000 -17380.313 -17380.313 -17448.422 -17448.422 263.59044 263.59044 31816.64 31816.64 -1371.2096 -1371.2096 Loop time of 12.2327 on 1 procs for 1000 steps with 2000 atoms Performance: 7.063 ns/day, 3.398 hours/ns, 81.748 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.819 | 11.819 | 11.819 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088482 | 0.088482 | 0.088482 | 0.0 | 0.72 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27298 | 0.27298 | 0.27298 | 0.0 | 2.23 Other | | 0.05264 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274378 ave 274378 max 274378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274378 Ave neighs/atom = 137.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.604122438012, Press = 5.53984071243832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17380.313 -17380.313 -17448.422 -17448.422 263.59044 263.59044 31816.64 31816.64 -1371.2096 -1371.2096 15000 -17376.888 -17376.888 -17447.801 -17447.801 274.43905 274.43905 31809.814 31809.814 -698.9181 -698.9181 Loop time of 12.4793 on 1 procs for 1000 steps with 2000 atoms Performance: 6.923 ns/day, 3.466 hours/ns, 80.133 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073864 | 0.073864 | 0.073864 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18106 | 0.18106 | 0.18106 | 0.0 | 1.45 Other | | 0.03253 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274568 ave 274568 max 274568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274568 Ave neighs/atom = 137.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.412688472714, Press = 5.06687696681722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17376.888 -17376.888 -17447.801 -17447.801 274.43905 274.43905 31809.814 31809.814 -698.9181 -698.9181 16000 -17382.283 -17382.283 -17446.45 -17446.45 248.33275 248.33275 31813.907 31813.907 -1243.7655 -1243.7655 Loop time of 11.8198 on 1 procs for 1000 steps with 2000 atoms Performance: 7.310 ns/day, 3.283 hours/ns, 84.604 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.562 | 11.562 | 11.562 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073807 | 0.073807 | 0.073807 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17118 | 0.17118 | 0.17118 | 0.0 | 1.45 Other | | 0.01227 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274634 ave 274634 max 274634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274634 Ave neighs/atom = 137.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.460173012365, Press = 2.89918780951569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17382.283 -17382.283 -17446.45 -17446.45 248.33275 248.33275 31813.907 31813.907 -1243.7655 -1243.7655 17000 -17376.461 -17376.461 -17448.321 -17448.321 278.10447 278.10447 31820.353 31820.353 -1762.9901 -1762.9901 Loop time of 12.6574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.826 ns/day, 3.516 hours/ns, 79.005 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.29 | 12.29 | 12.29 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14438 | 0.14438 | 0.14438 | 0.0 | 1.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21044 | 0.21044 | 0.21044 | 0.0 | 1.66 Other | | 0.0125 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274752 ave 274752 max 274752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274752 Ave neighs/atom = 137.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.301968101497, Press = 6.40613943523083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17376.461 -17376.461 -17448.321 -17448.321 278.10447 278.10447 31820.353 31820.353 -1762.9901 -1762.9901 18000 -17376.906 -17376.906 -17447.974 -17447.974 275.04138 275.04138 31792.425 31792.425 864.89128 864.89128 Loop time of 12.6975 on 1 procs for 1000 steps with 2000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.755 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.463 | 12.463 | 12.463 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18694 | 0.18694 | 0.18694 | 0.0 | 1.47 Other | | 0.01277 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274530 ave 274530 max 274530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274530 Ave neighs/atom = 137.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.241823421202, Press = 9.56312478830563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17376.906 -17376.906 -17447.974 -17447.974 275.04138 275.04138 31792.425 31792.425 864.89128 864.89128 19000 -17379.634 -17379.634 -17451.023 -17451.023 276.28412 276.28412 31764.716 31764.716 3248.1878 3248.1878 Loop time of 12.4538 on 1 procs for 1000 steps with 2000 atoms Performance: 6.938 ns/day, 3.459 hours/ns, 80.297 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.155 | 12.155 | 12.155 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094502 | 0.094502 | 0.094502 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17173 | 0.17173 | 0.17173 | 0.0 | 1.38 Other | | 0.03278 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274704 ave 274704 max 274704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274704 Ave neighs/atom = 137.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.295749226423, Press = 6.47064212443994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17379.634 -17379.634 -17451.023 -17451.023 276.28412 276.28412 31764.716 31764.716 3248.1878 3248.1878 20000 -17376.571 -17376.571 -17447.572 -17447.572 274.78195 274.78195 31769.656 31769.656 3182.7245 3182.7245 Loop time of 12.6626 on 1 procs for 1000 steps with 2000 atoms Performance: 6.823 ns/day, 3.517 hours/ns, 78.973 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074419 | 0.074419 | 0.074419 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19177 | 0.19177 | 0.19177 | 0.0 | 1.51 Other | | 0.03269 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274854 ave 274854 max 274854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274854 Ave neighs/atom = 137.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.461337481087, Press = 2.81639332131629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17376.571 -17376.571 -17447.572 -17447.572 274.78195 274.78195 31769.656 31769.656 3182.7245 3182.7245 21000 -17376.801 -17376.801 -17447.784 -17447.784 274.71083 274.71083 31770.476 31770.476 2952.5572 2952.5572 Loop time of 11.7117 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.253 hours/ns, 85.385 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.425 | 11.425 | 11.425 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094232 | 0.094232 | 0.094232 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18021 | 0.18021 | 0.18021 | 0.0 | 1.54 Other | | 0.01257 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274882 ave 274882 max 274882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274882 Ave neighs/atom = 137.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.487544722142, Press = 2.9963728266534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17376.801 -17376.801 -17447.784 -17447.784 274.71083 274.71083 31770.476 31770.476 2952.5572 2952.5572 22000 -17378.041 -17378.041 -17448.368 -17448.368 272.17406 272.17406 31813.637 31813.637 -1311.3125 -1311.3125 Loop time of 11.7091 on 1 procs for 1000 steps with 2000 atoms Performance: 7.379 ns/day, 3.253 hours/ns, 85.403 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.439 | 11.439 | 11.439 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074935 | 0.074935 | 0.074935 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 1.56 Other | | 0.01262 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275126 ave 275126 max 275126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275126 Ave neighs/atom = 137.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.467804149136, Press = -0.337778040471896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17378.041 -17378.041 -17448.368 -17448.368 272.17406 272.17406 31813.637 31813.637 -1311.3125 -1311.3125 23000 -17377.406 -17377.406 -17448.287 -17448.287 274.31438 274.31438 31823.022 31823.022 -2018.6999 -2018.6999 Loop time of 11.6536 on 1 procs for 1000 steps with 2000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.810 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.405 | 11.405 | 11.405 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085287 | 0.085287 | 0.085287 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13448 | 0.13448 | 0.13448 | 0.0 | 1.15 Other | | 0.02908 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274832 ave 274832 max 274832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274832 Ave neighs/atom = 137.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.431955841958, Press = 3.25188379340175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17377.406 -17377.406 -17448.287 -17448.287 274.31438 274.31438 31823.022 31823.022 -2018.6999 -2018.6999 24000 -17378.277 -17378.277 -17449.03 -17449.03 273.81927 273.81927 31810.878 31810.878 -912.31301 -912.31301 Loop time of 11.2328 on 1 procs for 1000 steps with 2000 atoms Performance: 7.692 ns/day, 3.120 hours/ns, 89.025 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061051 | 0.061051 | 0.061051 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19325 | 0.19325 | 0.19325 | 0.0 | 1.72 Other | | 0.03273 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274618 ave 274618 max 274618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274618 Ave neighs/atom = 137.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.412035653533, Press = 3.933835394609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17378.277 -17378.277 -17449.03 -17449.03 273.81927 273.81927 31810.878 31810.878 -912.31301 -912.31301 25000 -17376.606 -17376.606 -17449.911 -17449.911 283.6986 283.6986 31790.669 31790.669 1034.3087 1034.3087 Loop time of 11.4096 on 1 procs for 1000 steps with 2000 atoms Performance: 7.573 ns/day, 3.169 hours/ns, 87.645 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.101 | 11.101 | 11.101 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054625 | 0.054625 | 0.054625 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22202 | 0.22202 | 0.22202 | 0.0 | 1.95 Other | | 0.03246 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274750 ave 274750 max 274750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274750 Ave neighs/atom = 137.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.622215391435, Press = 4.0452045567367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17376.606 -17376.606 -17449.911 -17449.911 283.6986 283.6986 31790.669 31790.669 1034.3087 1034.3087 26000 -17377.944 -17377.944 -17451.664 -17451.664 285.30613 285.30613 31801.108 31801.108 -289.38248 -289.38248 Loop time of 11.4918 on 1 procs for 1000 steps with 2000 atoms Performance: 7.518 ns/day, 3.192 hours/ns, 87.018 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.204 | 11.204 | 11.204 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076389 | 0.076389 | 0.076389 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1988 | 0.1988 | 0.1988 | 0.0 | 1.73 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274740 ave 274740 max 274740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274740 Ave neighs/atom = 137.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.654902178347, Press = 0.385451386336739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17377.944 -17377.944 -17451.664 -17451.664 285.30613 285.30613 31801.108 31801.108 -289.38248 -289.38248 27000 -17375.573 -17375.573 -17443.696 -17443.696 263.64458 263.64458 31845.858 31845.858 -3797.6029 -3797.6029 Loop time of 11.4113 on 1 procs for 1000 steps with 2000 atoms Performance: 7.571 ns/day, 3.170 hours/ns, 87.633 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.212 | 11.212 | 11.212 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034071 | 0.034071 | 0.034071 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14117 | 0.14117 | 0.14117 | 0.0 | 1.24 Other | | 0.02412 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274626 ave 274626 max 274626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274626 Ave neighs/atom = 137.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831464939169, Press = 2.99685012651179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17375.573 -17375.573 -17443.696 -17443.696 263.64458 263.64458 31845.858 31845.858 -3797.6029 -3797.6029 28000 -17379.043 -17379.043 -17448.225 -17448.225 267.7446 267.7446 31778.113 31778.113 2085.4084 2085.4084 Loop time of 11.4043 on 1 procs for 1000 steps with 2000 atoms Performance: 7.576 ns/day, 3.168 hours/ns, 87.686 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.175 | 11.175 | 11.175 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074461 | 0.074461 | 0.074461 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14274 | 0.14274 | 0.14274 | 0.0 | 1.25 Other | | 0.01257 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274662 ave 274662 max 274662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274662 Ave neighs/atom = 137.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.896764390653, Press = 3.72326786713894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17379.043 -17379.043 -17448.225 -17448.225 267.7446 267.7446 31778.113 31778.113 2085.4084 2085.4084 29000 -17375.522 -17375.522 -17448.407 -17448.407 282.0733 282.0733 31801.461 31801.461 22.593861 22.593861 Loop time of 11.4619 on 1 procs for 1000 steps with 2000 atoms Performance: 7.538 ns/day, 3.184 hours/ns, 87.246 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.091 | 11.091 | 11.091 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05418 | 0.05418 | 0.05418 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28415 | 0.28415 | 0.28415 | 0.0 | 2.48 Other | | 0.03284 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274944 ave 274944 max 274944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274944 Ave neighs/atom = 137.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.980645893559, Press = 0.84252458588037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17375.522 -17375.522 -17448.407 -17448.407 282.0733 282.0733 31801.461 31801.461 22.593861 22.593861 30000 -17379.676 -17379.676 -17448.447 -17448.447 266.15134 266.15134 31830.671 31830.671 -2799.5273 -2799.5273 Loop time of 11.4604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.539 ns/day, 3.183 hours/ns, 87.257 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080435 | 0.080435 | 0.080435 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14155 | 0.14155 | 0.14155 | 0.0 | 1.24 Other | | 0.05276 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274714 ave 274714 max 274714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274714 Ave neighs/atom = 137.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.074138994654, Press = 2.83052068594111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17379.676 -17379.676 -17448.447 -17448.447 266.15134 266.15134 31830.671 31830.671 -2799.5273 -2799.5273 31000 -17375.22 -17375.22 -17447.118 -17447.118 278.25278 278.25278 31816.789 31816.789 -1142.7756 -1142.7756 Loop time of 9.45466 on 1 procs for 1000 steps with 2000 atoms Performance: 9.138 ns/day, 2.626 hours/ns, 105.768 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2149 | 9.2149 | 9.2149 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034285 | 0.034285 | 0.034285 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15264 | 0.15264 | 0.15264 | 0.0 | 1.61 Other | | 0.05281 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274516 ave 274516 max 274516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274516 Ave neighs/atom = 137.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.156057214136, Press = 2.70003492158007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17375.22 -17375.22 -17447.118 -17447.118 278.25278 278.25278 31816.789 31816.789 -1142.7756 -1142.7756 32000 -17378.063 -17378.063 -17450.794 -17450.794 281.47719 281.47719 31781.421 31781.421 1739.0654 1739.0654 Loop time of 9.20686 on 1 procs for 1000 steps with 2000 atoms Performance: 9.384 ns/day, 2.557 hours/ns, 108.615 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.019 | 9.019 | 9.019 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033984 | 0.033984 | 0.033984 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14059 | 0.14059 | 0.14059 | 0.0 | 1.53 Other | | 0.01328 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274504 ave 274504 max 274504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274504 Ave neighs/atom = 137.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.252833752515, Press = 2.50629024419768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17378.063 -17378.063 -17450.794 -17450.794 281.47719 281.47719 31781.421 31781.421 1739.0654 1739.0654 33000 -17376.516 -17376.516 -17445.995 -17445.995 268.89266 268.89266 31800.454 31800.454 193.29881 193.29881 Loop time of 10.6432 on 1 procs for 1000 steps with 2000 atoms Performance: 8.118 ns/day, 2.956 hours/ns, 93.957 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074064 | 0.074064 | 0.074064 | 0.0 | 0.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19227 | 0.19227 | 0.19227 | 0.0 | 1.81 Other | | 0.01269 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274656 ave 274656 max 274656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274656 Ave neighs/atom = 137.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.260515424177, Press = 1.43754848053047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17376.516 -17376.516 -17445.995 -17445.995 268.89266 268.89266 31800.454 31800.454 193.29881 193.29881 34000 -17378.489 -17378.489 -17450.733 -17450.733 279.59187 279.59187 31800.173 31800.173 -147.99974 -147.99974 Loop time of 11.2171 on 1 procs for 1000 steps with 2000 atoms Performance: 7.703 ns/day, 3.116 hours/ns, 89.150 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094549 | 0.094549 | 0.094549 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 1.98 Other | | 0.07273 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275048 ave 275048 max 275048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275048 Ave neighs/atom = 137.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.280664190599, Press = 0.843950149983441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17378.489 -17378.489 -17450.733 -17450.733 279.59187 279.59187 31800.173 31800.173 -147.99974 -147.99974 35000 -17379.055 -17379.055 -17448.21 -17448.21 267.63692 267.63692 31830.686 31830.686 -2797.0495 -2797.0495 Loop time of 11.2301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.694 ns/day, 3.119 hours/ns, 89.046 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094055 | 0.094055 | 0.094055 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15274 | 0.15274 | 0.15274 | 0.0 | 1.36 Other | | 0.05443 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274644 ave 274644 max 274644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274644 Ave neighs/atom = 137.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.195518464959, Press = 0.53275754368194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17379.055 -17379.055 -17448.21 -17448.21 267.63692 267.63692 31830.686 31830.686 -2797.0495 -2797.0495 36000 -17378.612 -17378.612 -17449.735 -17449.735 275.25412 275.25412 31821.609 31821.609 -2027.7475 -2027.7475 Loop time of 10.8842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.938 ns/day, 3.023 hours/ns, 91.876 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033962 | 0.033962 | 0.033962 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23327 | 0.23327 | 0.23327 | 0.0 | 2.14 Other | | 0.03254 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274662 ave 274662 max 274662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274662 Ave neighs/atom = 137.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.184419284207, Press = 3.10816724106872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17378.612 -17378.612 -17449.735 -17449.735 275.25412 275.25412 31821.609 31821.609 -2027.7475 -2027.7475 37000 -17376.622 -17376.622 -17447.761 -17447.761 275.31687 275.31687 31808.025 31808.025 -461.4571 -461.4571 Loop time of 10.9673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.180 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033426 | 0.033426 | 0.033426 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15395 | 0.15395 | 0.15395 | 0.0 | 1.40 Other | | 0.03248 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274546 ave 274546 max 274546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274546 Ave neighs/atom = 137.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.141185483528, Press = 2.69772133047784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17376.622 -17376.622 -17447.761 -17447.761 275.31687 275.31687 31808.025 31808.025 -461.4571 -461.4571 38000 -17378.119 -17378.119 -17449.807 -17449.807 277.44071 277.44071 31785.28 31785.28 1469.509 1469.509 Loop time of 10.7892 on 1 procs for 1000 steps with 2000 atoms Performance: 8.008 ns/day, 2.997 hours/ns, 92.685 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074652 | 0.074652 | 0.074652 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17189 | 0.17189 | 0.17189 | 0.0 | 1.59 Other | | 0.01267 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274712 ave 274712 max 274712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274712 Ave neighs/atom = 137.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.137797654846, Press = 1.5996664703893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17378.119 -17378.119 -17449.807 -17449.807 277.44071 277.44071 31785.28 31785.28 1469.509 1469.509 39000 -17379.554 -17379.554 -17447.716 -17447.716 263.79432 263.79432 31829.426 31829.426 -2764.7144 -2764.7144 Loop time of 10.8798 on 1 procs for 1000 steps with 2000 atoms Performance: 7.941 ns/day, 3.022 hours/ns, 91.914 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03443 | 0.03443 | 0.03443 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19131 | 0.19131 | 0.19131 | 0.0 | 1.76 Other | | 0.01264 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274756 ave 274756 max 274756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274756 Ave neighs/atom = 137.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.072219779443, Press = 0.312586429162321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17379.554 -17379.554 -17447.716 -17447.716 263.79432 263.79432 31829.426 31829.426 -2764.7144 -2764.7144 40000 -17379.01 -17379.01 -17447.981 -17447.981 266.92482 266.92482 31817.829 31817.829 -1474.5178 -1474.5178 Loop time of 10.4154 on 1 procs for 1000 steps with 2000 atoms Performance: 8.295 ns/day, 2.893 hours/ns, 96.012 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034258 | 0.034258 | 0.034258 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 1.70 Other | | 0.03256 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274690 ave 274690 max 274690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274690 Ave neighs/atom = 137.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.060559486048, Press = 2.39836004904633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17379.01 -17379.01 -17447.981 -17447.981 266.92482 266.92482 31817.829 31817.829 -1474.5178 -1474.5178 41000 -17376.853 -17376.853 -17450.111 -17450.111 283.51537 283.51537 31794.463 31794.463 616.34711 616.34711 Loop time of 10.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 8.486 ns/day, 2.828 hours/ns, 98.221 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.95 | 9.95 | 9.95 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073986 | 0.073986 | 0.073986 | 0.0 | 0.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14433 | 0.14433 | 0.14433 | 0.0 | 1.42 Other | | 0.01276 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274536 ave 274536 max 274536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274536 Ave neighs/atom = 137.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.001623605209, Press = 2.08957800053927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17376.853 -17376.853 -17450.111 -17450.111 283.51537 283.51537 31794.463 31794.463 616.34711 616.34711 42000 -17378.947 -17378.947 -17448.591 -17448.591 269.52917 269.52917 31803.012 31803.012 -278.20264 -278.20264 Loop time of 13.3058 on 1 procs for 1000 steps with 2000 atoms Performance: 6.493 ns/day, 3.696 hours/ns, 75.155 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.046 | 13.046 | 13.046 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054081 | 0.054081 | 0.054081 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17268 | 0.17268 | 0.17268 | 0.0 | 1.30 Other | | 0.03282 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274706 ave 274706 max 274706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274706 Ave neighs/atom = 137.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.995925182796, Press = 0.447770049180764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17378.947 -17378.947 -17448.591 -17448.591 269.52917 269.52917 31803.012 31803.012 -278.20264 -278.20264 43000 -17377.232 -17377.232 -17445.622 -17445.622 264.67513 264.67513 31824.823 31824.823 -2117.1976 -2117.1976 Loop time of 15.1529 on 1 procs for 1000 steps with 2000 atoms Performance: 5.702 ns/day, 4.209 hours/ns, 65.994 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.859 | 14.859 | 14.859 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.85 Other | | 0.05229 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274876 ave 274876 max 274876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274876 Ave neighs/atom = 137.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.014756561506, Press = 1.10805560434023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17377.232 -17377.232 -17445.622 -17445.622 264.67513 264.67513 31824.823 31824.823 -2117.1976 -2117.1976 44000 -17376.762 -17376.762 -17447.801 -17447.801 274.92871 274.92871 31853.862 31853.862 -4918.595 -4918.595 Loop time of 15.2025 on 1 procs for 1000 steps with 2000 atoms Performance: 5.683 ns/day, 4.223 hours/ns, 65.779 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.946 | 14.946 | 14.946 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09382 | 0.09382 | 0.09382 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.99 Other | | 0.01234 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274744 ave 274744 max 274744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274744 Ave neighs/atom = 137.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.025641374836, Press = 1.34222054072918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17376.762 -17376.762 -17447.801 -17447.801 274.92871 274.92871 31853.862 31853.862 -4918.595 -4918.595 45000 -17377.625 -17377.625 -17450.575 -17450.575 282.32431 282.32431 31818.593 31818.593 -1773.6849 -1773.6849 Loop time of 14.8555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.816 ns/day, 4.127 hours/ns, 67.315 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.581 | 14.581 | 14.581 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073684 | 0.073684 | 0.073684 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18861 | 0.18861 | 0.18861 | 0.0 | 1.27 Other | | 0.01227 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274566 ave 274566 max 274566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274566 Ave neighs/atom = 137.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.981729562864, Press = 2.62135307220356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17377.625 -17377.625 -17450.575 -17450.575 282.32431 282.32431 31818.593 31818.593 -1773.6849 -1773.6849 46000 -17381.609 -17381.609 -17450.691 -17450.691 267.35417 267.35417 31799.842 31799.842 -22.149424 -22.149424 Loop time of 14.9417 on 1 procs for 1000 steps with 2000 atoms Performance: 5.782 ns/day, 4.150 hours/ns, 66.927 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.657 | 14.657 | 14.657 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.93 Other | | 0.03236 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274458 ave 274458 max 274458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274458 Ave neighs/atom = 137.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.963938978902, Press = 2.32962568265553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17381.609 -17381.609 -17450.691 -17450.691 267.35417 267.35417 31799.842 31799.842 -22.149424 -22.149424 47000 -17376.384 -17376.384 -17447.52 -17447.52 275.30285 275.30285 31794.162 31794.162 850.32591 850.32591 Loop time of 14.7287 on 1 procs for 1000 steps with 2000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.895 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.397 | 14.397 | 14.397 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069825 | 0.069825 | 0.069825 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22956 | 0.22956 | 0.22956 | 0.0 | 1.56 Other | | 0.03235 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274508 ave 274508 max 274508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274508 Ave neighs/atom = 137.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92367101868, Press = 1.45251523056277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17376.384 -17376.384 -17447.52 -17447.52 275.30285 275.30285 31794.162 31794.162 850.32591 850.32591 48000 -17379.79 -17379.79 -17448.686 -17448.686 266.63643 266.63643 31806.96 31806.96 -632.82186 -632.82186 Loop time of 14.3557 on 1 procs for 1000 steps with 2000 atoms Performance: 6.019 ns/day, 3.988 hours/ns, 69.659 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.081 | 14.081 | 14.081 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09372 | 0.09372 | 0.09372 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14854 | 0.14854 | 0.14854 | 0.0 | 1.03 Other | | 0.03227 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274862 ave 274862 max 274862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274862 Ave neighs/atom = 137.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932159768547, Press = 1.46148361929196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17379.79 -17379.79 -17448.686 -17448.686 266.63643 266.63643 31806.96 31806.96 -632.82186 -632.82186 49000 -17378.603 -17378.603 -17447.213 -17447.213 265.52999 265.52999 31792.688 31792.688 951.99745 951.99745 Loop time of 15.7613 on 1 procs for 1000 steps with 2000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.446 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.446 | 15.446 | 15.446 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074166 | 0.074166 | 0.074166 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22923 | 0.22923 | 0.22923 | 0.0 | 1.45 Other | | 0.0123 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274608 ave 274608 max 274608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274608 Ave neighs/atom = 137.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.942310845209, Press = 1.49484031928452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17378.603 -17378.603 -17447.213 -17447.213 265.52999 265.52999 31792.688 31792.688 951.99745 951.99745 50000 -17378.207 -17378.207 -17446.927 -17446.927 265.95595 265.95595 31793.14 31793.14 830.48945 830.48945 Loop time of 14.7831 on 1 procs for 1000 steps with 2000 atoms Performance: 5.845 ns/day, 4.106 hours/ns, 67.645 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074034 | 0.074034 | 0.074034 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34078 | 0.34078 | 0.34078 | 0.0 | 2.31 Other | | 0.03248 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274784 ave 274784 max 274784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274784 Ave neighs/atom = 137.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.921863349405, Press = 1.68955603260542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17378.207 -17378.207 -17446.927 -17446.927 265.95595 265.95595 31793.14 31793.14 830.48945 830.48945 51000 -17379.76 -17379.76 -17450.366 -17450.366 273.25292 273.25292 31777.626 31777.626 2225.3362 2225.3362 Loop time of 14.0447 on 1 procs for 1000 steps with 2000 atoms Performance: 6.152 ns/day, 3.901 hours/ns, 71.201 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.672 | 13.672 | 13.672 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24885 | 0.24885 | 0.24885 | 0.0 | 1.77 Other | | 0.01243 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275026 ave 275026 max 275026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275026 Ave neighs/atom = 137.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.90428539319, Press = 1.0415196458836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17379.76 -17379.76 -17450.366 -17450.366 273.25292 273.25292 31777.626 31777.626 2225.3362 2225.3362 52000 -17380.016 -17380.016 -17449.38 -17449.38 268.44459 268.44459 31799.838 31799.838 -53.803132 -53.803132 Loop time of 14.79 on 1 procs for 1000 steps with 2000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.613 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.412 | 14.412 | 14.412 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25175 | 0.25175 | 0.25175 | 0.0 | 1.70 Other | | 0.01236 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274744 ave 274744 max 274744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274744 Ave neighs/atom = 137.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832562708268, Press = 0.34606079066863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17380.016 -17380.016 -17449.38 -17449.38 268.44459 268.44459 31799.838 31799.838 -53.803132 -53.803132 53000 -17378.102 -17378.102 -17449.275 -17449.275 275.4471 275.4471 31821.282 31821.282 -2039.162 -2039.162 Loop time of 15.3297 on 1 procs for 1000 steps with 2000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.233 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.904 | 14.904 | 14.904 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14391 | 0.14391 | 0.14391 | 0.0 | 0.94 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26939 | 0.26939 | 0.26939 | 0.0 | 1.76 Other | | 0.01233 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274440 ave 274440 max 274440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274440 Ave neighs/atom = 137.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828611606225, Press = 0.633488524027424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17378.102 -17378.102 -17449.275 -17449.275 275.4471 275.4471 31821.282 31821.282 -2039.162 -2039.162 54000 -17378.296 -17378.296 -17448.769 -17448.769 272.73402 272.73402 31814.633 31814.633 -1304.8116 -1304.8116 Loop time of 14.9391 on 1 procs for 1000 steps with 2000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.938 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.603 | 14.603 | 14.603 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074093 | 0.074093 | 0.074093 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22995 | 0.22995 | 0.22995 | 0.0 | 1.54 Other | | 0.03242 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274360 ave 274360 max 274360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274360 Ave neighs/atom = 137.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828958097579, Press = 1.39481735819206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17378.296 -17378.296 -17448.769 -17448.769 272.73402 272.73402 31814.633 31814.633 -1304.8116 -1304.8116 55000 -17375.409 -17375.409 -17446.078 -17446.078 273.49574 273.49574 31807.35 31807.35 -296.66918 -296.66918 Loop time of 15.9981 on 1 procs for 1000 steps with 2000 atoms Performance: 5.401 ns/day, 4.444 hours/ns, 62.508 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.566 | 15.566 | 15.566 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29053 | 0.29053 | 0.29053 | 0.0 | 1.82 Other | | 0.01251 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274536 ave 274536 max 274536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274536 Ave neighs/atom = 137.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861940121005, Press = 2.16391624758774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17375.409 -17375.409 -17446.078 -17446.078 273.49574 273.49574 31807.35 31807.35 -296.66918 -296.66918 56000 -17378.122 -17378.122 -17449.804 -17449.804 277.41562 277.41562 31781.816 31781.816 1781.9229 1781.9229 Loop time of 15.6433 on 1 procs for 1000 steps with 2000 atoms Performance: 5.523 ns/day, 4.345 hours/ns, 63.925 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.349 | 15.349 | 15.349 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053368 | 0.053368 | 0.053368 | 0.0 | 0.34 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.20906 | 0.20906 | 0.20906 | 0.0 | 1.34 Other | | 0.0322 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274772 ave 274772 max 274772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274772 Ave neighs/atom = 137.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893937405218, Press = 3.43791635040801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17378.122 -17378.122 -17449.804 -17449.804 277.41562 277.41562 31781.816 31781.816 1781.9229 1781.9229 57000 -17376.634 -17376.634 -17447.675 -17447.675 274.93252 274.93252 31766.103 31766.103 3523.6975 3523.6975 Loop time of 15.6506 on 1 procs for 1000 steps with 2000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.895 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.295 | 15.295 | 15.295 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07373 | 0.07373 | 0.07373 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22927 | 0.22927 | 0.22927 | 0.0 | 1.46 Other | | 0.05236 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274724 ave 274724 max 274724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274724 Ave neighs/atom = 137.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.955649203074, Press = 1.30565101974364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17376.634 -17376.634 -17447.675 -17447.675 274.93252 274.93252 31766.103 31766.103 3523.6975 3523.6975 58000 -17377.251 -17377.251 -17448.035 -17448.035 273.93944 273.93944 31785.603 31785.603 1615.53 1615.53 Loop time of 15.3098 on 1 procs for 1000 steps with 2000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.318 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.854 | 14.854 | 14.854 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094159 | 0.094159 | 0.094159 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34911 | 0.34911 | 0.34911 | 0.0 | 2.28 Other | | 0.01244 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275226 ave 275226 max 275226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275226 Ave neighs/atom = 137.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.959162853969, Press = 0.954403121220549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17377.251 -17377.251 -17448.035 -17448.035 273.93944 273.93944 31785.603 31785.603 1615.53 1615.53 59000 -17379.459 -17379.459 -17450.019 -17450.019 273.07639 273.07639 31799.736 31799.736 -71.435417 -71.435417 Loop time of 14.4249 on 1 procs for 1000 steps with 2000 atoms Performance: 5.990 ns/day, 4.007 hours/ns, 69.324 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.167 | 14.167 | 14.167 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074031 | 0.074031 | 0.074031 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 1.05 Other | | 0.03264 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275066 ave 275066 max 275066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275066 Ave neighs/atom = 137.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.977363637608, Press = 0.828667756051601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17379.459 -17379.459 -17450.019 -17450.019 273.07639 273.07639 31799.736 31799.736 -71.435417 -71.435417 60000 -17376.013 -17376.013 -17448.443 -17448.443 280.31234 280.31234 31799.386 31799.386 289.72635 289.72635 Loop time of 14.4508 on 1 procs for 1000 steps with 2000 atoms Performance: 5.979 ns/day, 4.014 hours/ns, 69.200 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.134 | 14.134 | 14.134 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074111 | 0.074111 | 0.074111 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21068 | 0.21068 | 0.21068 | 0.0 | 1.46 Other | | 0.03234 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274556 ave 274556 max 274556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274556 Ave neighs/atom = 137.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31801.2248487141 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0