# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8553125262260437*${_u_distance} variable latticeconst_converted equal 2.8553125262260437*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531252622604 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000294924 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23278.8194388415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*1*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8194388415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8194388415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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 -7960.5529 -7960.5529 -8025.9646 -8025.9646 253.15 253.15 23278.819 23278.819 3001.3682 3001.3682 1000 -7892.469 -7892.469 -7951.9353 -7951.9353 230.14064 230.14064 23408.558 23408.558 -2351.3021 -2351.3021 Loop time of 20.1598 on 1 procs for 1000 steps with 2000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.604 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.752 | 19.752 | 19.752 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 0.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27711 | 0.27711 | 0.27711 | 0.0 | 1.37 Other | | 0.01343 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7892.469 -7892.469 -7951.9353 -7951.9353 230.14064 230.14064 23408.558 23408.558 -2351.3021 -2351.3021 2000 -7891.7962 -7891.7962 -7956.7704 -7956.7704 251.45683 251.45683 23357.377 23357.377 623.27169 623.27169 Loop time of 23.7715 on 1 procs for 1000 steps with 2000 atoms Performance: 3.635 ns/day, 6.603 hours/ns, 42.067 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.2 | 23.2 | 23.2 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15661 | 0.15661 | 0.15661 | 0.0 | 0.66 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.4013 | 0.4013 | 0.4013 | 0.0 | 1.69 Other | | 0.01369 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276908 ave 276908 max 276908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276908 Ave neighs/atom = 138.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7891.7962 -7891.7962 -7956.7704 -7956.7704 251.45683 251.45683 23357.377 23357.377 623.27169 623.27169 3000 -7893.2622 -7893.2622 -7955.3323 -7955.3323 240.21764 240.21764 23402.641 23402.641 -2388.4394 -2388.4394 Loop time of 23.6968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.200 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23 | 23 | 23 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.75 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46589 | 0.46589 | 0.46589 | 0.0 | 1.97 Other | | 0.05359 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276716 ave 276716 max 276716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276716 Ave neighs/atom = 138.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7893.2622 -7893.2622 -7955.3323 -7955.3323 240.21764 240.21764 23402.641 23402.641 -2388.4394 -2388.4394 4000 -7891.1324 -7891.1324 -7957.7234 -7957.7234 257.71387 257.71387 23370.421 23370.421 193.82378 193.82378 Loop time of 22.6485 on 1 procs for 1000 steps with 2000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.153 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.121 | 22.121 | 22.121 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076476 | 0.076476 | 0.076476 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.40695 | 0.40695 | 0.40695 | 0.0 | 1.80 Other | | 0.04361 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276128 ave 276128 max 276128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276128 Ave neighs/atom = 138.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7891.1324 -7891.1324 -7957.7234 -7957.7234 257.71387 257.71387 23370.421 23370.421 193.82378 193.82378 5000 -7893.6387 -7893.6387 -7958.6168 -7958.6168 251.47212 251.47212 23357.279 23357.279 952.23176 952.23176 Loop time of 23.2569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.715 ns/day, 6.460 hours/ns, 42.998 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.725 | 22.725 | 22.725 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.55 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.38984 | 0.38984 | 0.38984 | 0.0 | 1.68 Other | | 0.01411 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276246 ave 276246 max 276246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276246 Ave neighs/atom = 138.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.104962848895, Press = -382.431253437201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7893.6387 -7893.6387 -7958.6168 -7958.6168 251.47212 251.47212 23357.279 23357.279 952.23176 952.23176 6000 -7890.6333 -7890.6333 -7957.8436 -7957.8436 260.1107 260.1107 23372.288 23372.288 -247.52639 -247.52639 Loop time of 23.2176 on 1 procs for 1000 steps with 2000 atoms Performance: 3.721 ns/day, 6.449 hours/ns, 43.071 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.656 | 22.656 | 22.656 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19637 | 0.19637 | 0.19637 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27142 | 0.27142 | 0.27142 | 0.0 | 1.17 Other | | 0.0935 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276166 ave 276166 max 276166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276166 Ave neighs/atom = 138.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.633921061295, Press = -2.50733016725685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7890.6333 -7890.6333 -7957.8436 -7957.8436 260.1107 260.1107 23372.288 23372.288 -247.52639 -247.52639 7000 -7891.9418 -7891.9418 -7958.1105 -7958.1105 256.07939 256.07939 23372.311 23372.311 -188.90983 -188.90983 Loop time of 21.8339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.800 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067383 | 0.067383 | 0.067383 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21028 | 0.21028 | 0.21028 | 0.0 | 0.96 Other | | 0.04361 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276400 ave 276400 max 276400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276400 Ave neighs/atom = 138.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993389657586, Press = -26.0567765369849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7891.9418 -7891.9418 -7958.1105 -7958.1105 256.07939 256.07939 23372.311 23372.311 -188.90983 -188.90983 8000 -7893.1728 -7893.1728 -7958.3556 -7958.3556 252.2642 252.2642 23360.008 23360.008 601.7129 601.7129 Loop time of 21.6992 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.028 hours/ns, 46.085 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.187 | 21.187 | 21.187 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37252 | 0.37252 | 0.37252 | 0.0 | 1.72 Other | | 0.01326 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276166 ave 276166 max 276166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276166 Ave neighs/atom = 138.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.081532427094, Press = 3.59294175069784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7893.1728 -7893.1728 -7958.3556 -7958.3556 252.2642 252.2642 23360.008 23360.008 601.7129 601.7129 9000 -7889.0093 -7889.0093 -7955.7261 -7955.7261 258.20076 258.20076 23389.629 23389.629 -995.4543 -995.4543 Loop time of 22.3944 on 1 procs for 1000 steps with 2000 atoms Performance: 3.858 ns/day, 6.221 hours/ns, 44.654 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.013 | 22.013 | 22.013 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12641 | 0.12641 | 0.12641 | 0.0 | 0.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22165 | 0.22165 | 0.22165 | 0.0 | 0.99 Other | | 0.03352 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276240 ave 276240 max 276240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276240 Ave neighs/atom = 138.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.473479319466, Press = -16.015875963423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7889.0093 -7889.0093 -7955.7261 -7955.7261 258.20076 258.20076 23389.629 23389.629 -995.4543 -995.4543 10000 -7892.3747 -7892.3747 -7958.5024 -7958.5024 255.9207 255.9207 23316.195 23316.195 3991.0567 3991.0567 Loop time of 19.9022 on 1 procs for 1000 steps with 2000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.246 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.554 | 19.554 | 19.554 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12542 | 0.12542 | 0.12542 | 0.0 | 0.63 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.20993 | 0.20993 | 0.20993 | 0.0 | 1.05 Other | | 0.01316 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276298 ave 276298 max 276298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276298 Ave neighs/atom = 138.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.650137734607, Press = -3.39725168947334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7892.3747 -7892.3747 -7958.5024 -7958.5024 255.9207 255.9207 23316.195 23316.195 3991.0567 3991.0567 11000 -7891.5876 -7891.5876 -7956.2608 -7956.2608 250.29207 250.29207 23391.101 23391.101 -1777.9406 -1777.9406 Loop time of 20.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 4.208 ns/day, 5.703 hours/ns, 48.706 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.032 | 20.032 | 20.032 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11572 | 0.11572 | 0.11572 | 0.0 | 0.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32032 | 0.32032 | 0.32032 | 0.0 | 1.56 Other | | 0.06332 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276686 ave 276686 max 276686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276686 Ave neighs/atom = 138.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.77686448615, Press = 0.221271999237408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7891.5876 -7891.5876 -7956.2608 -7956.2608 250.29207 250.29207 23391.101 23391.101 -1777.9406 -1777.9406 12000 -7893.9474 -7893.9474 -7958.1745 -7958.1745 248.56546 248.56546 23373.752 23373.752 -402.3059 -402.3059 Loop time of 20.0415 on 1 procs for 1000 steps with 2000 atoms Performance: 4.311 ns/day, 5.567 hours/ns, 49.897 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.583 | 19.583 | 19.583 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14669 | 0.14669 | 0.14669 | 0.0 | 0.73 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.25794 | 0.25794 | 0.25794 | 0.0 | 1.29 Other | | 0.05344 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276150 ave 276150 max 276150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276150 Ave neighs/atom = 138.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.602414033615, Press = -4.30892933123031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7893.9474 -7893.9474 -7958.1745 -7958.1745 248.56546 248.56546 23373.752 23373.752 -402.3059 -402.3059 13000 -7889.1727 -7889.1727 -7956.1062 -7956.1062 259.03967 259.03967 23369.004 23369.004 290.80342 290.80342 Loop time of 19.4108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.518 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.03 | 19.03 | 19.03 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15657 | 0.15657 | 0.15657 | 0.0 | 0.81 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19029 | 0.19029 | 0.19029 | 0.0 | 0.98 Other | | 0.0334 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276096 ave 276096 max 276096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276096 Ave neighs/atom = 138.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.699489683702, Press = -6.20831329603981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7889.1727 -7889.1727 -7956.1062 -7956.1062 259.03967 259.03967 23369.004 23369.004 290.80342 290.80342 14000 -7892.9253 -7892.9253 -7958.5309 -7958.5309 253.90058 253.90058 23346.126 23346.126 1448.1253 1448.1253 Loop time of 19.5631 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.434 hours/ns, 51.117 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.179 | 19.179 | 19.179 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056643 | 0.056643 | 0.056643 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29372 | 0.29372 | 0.29372 | 0.0 | 1.50 Other | | 0.03363 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276364 ave 276364 max 276364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276364 Ave neighs/atom = 138.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.832139949527, Press = 0.99908040516655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7892.9253 -7892.9253 -7958.5309 -7958.5309 253.90058 253.90058 23346.126 23346.126 1448.1253 1448.1253 15000 -7889.7628 -7889.7628 -7954.2819 -7954.2819 249.69539 249.69539 23414.916 23414.916 -2989.8319 -2989.8319 Loop time of 17.9842 on 1 procs for 1000 steps with 2000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.604 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.603 | 17.603 | 17.603 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11571 | 0.11571 | 0.11571 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2522 | 0.2522 | 0.2522 | 0.0 | 1.40 Other | | 0.01302 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276466 ave 276466 max 276466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276466 Ave neighs/atom = 138.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.86934041376, Press = -2.87589819825178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7889.7628 -7889.7628 -7954.2819 -7954.2819 249.69539 249.69539 23414.916 23414.916 -2989.8319 -2989.8319 16000 -7892.7829 -7892.7829 -7959.8162 -7959.8162 259.42578 259.42578 23333.935 23333.935 2167.225 2167.225 Loop time of 17.2716 on 1 procs for 1000 steps with 2000 atoms Performance: 5.002 ns/day, 4.798 hours/ns, 57.898 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.856 | 16.856 | 16.856 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25041 | 0.25041 | 0.25041 | 0.0 | 1.45 Other | | 0.05315 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276188 ave 276188 max 276188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276188 Ave neighs/atom = 138.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.889811070567, Press = -5.60379417894601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7892.7829 -7892.7829 -7959.8162 -7959.8162 259.42578 259.42578 23333.935 23333.935 2167.225 2167.225 17000 -7893.7403 -7893.7403 -7957.699 -7957.699 247.5266 247.5266 23386.311 23386.311 -1503.5334 -1503.5334 Loop time of 17.7031 on 1 procs for 1000 steps with 2000 atoms Performance: 4.881 ns/day, 4.918 hours/ns, 56.487 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.302 | 17.302 | 17.302 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075733 | 0.075733 | 0.075733 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29137 | 0.29137 | 0.29137 | 0.0 | 1.65 Other | | 0.03355 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276510 ave 276510 max 276510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276510 Ave neighs/atom = 138.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.721039630032, Press = -1.04909016816072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7893.7403 -7893.7403 -7957.699 -7957.699 247.5266 247.5266 23386.311 23386.311 -1503.5334 -1503.5334 18000 -7892.411 -7892.411 -7958.4089 -7958.4089 255.41865 255.41865 23357.62 23357.62 1011.6245 1011.6245 Loop time of 18.2182 on 1 procs for 1000 steps with 2000 atoms Performance: 4.743 ns/day, 5.061 hours/ns, 54.890 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.784 | 17.784 | 17.784 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2146 | 0.2146 | 0.2146 | 0.0 | 1.18 Other | | 0.06308 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276044 ave 276044 max 276044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276044 Ave neighs/atom = 138.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.600725655266, Press = -4.55631871698523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7892.411 -7892.411 -7958.4089 -7958.4089 255.41865 255.41865 23357.62 23357.62 1011.6245 1011.6245 19000 -7893.1085 -7893.1085 -7959.5091 -7959.5091 256.97722 256.97722 23349.642 23349.642 1593.6652 1593.6652 Loop time of 17.4778 on 1 procs for 1000 steps with 2000 atoms Performance: 4.943 ns/day, 4.855 hours/ns, 57.216 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.988 | 16.988 | 16.988 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076177 | 0.076177 | 0.076177 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38007 | 0.38007 | 0.38007 | 0.0 | 2.17 Other | | 0.03341 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276286 ave 276286 max 276286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276286 Ave neighs/atom = 138.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.387393443185, Press = 2.5639777088114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7893.1085 -7893.1085 -7959.5091 -7959.5091 256.97722 256.97722 23349.642 23349.642 1593.6652 1593.6652 20000 -7890.997 -7890.997 -7956.5493 -7956.5493 253.69412 253.69412 23420.899 23420.899 -3476.8671 -3476.8671 Loop time of 16.6511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.189 ns/day, 4.625 hours/ns, 60.056 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.28 | 16.28 | 16.28 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075772 | 0.075772 | 0.075772 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26191 | 0.26191 | 0.26191 | 0.0 | 1.57 Other | | 0.0332 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276396 ave 276396 max 276396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276396 Ave neighs/atom = 138.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.385036496396, Press = -7.57453985553715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7890.997 -7890.997 -7956.5493 -7956.5493 253.69412 253.69412 23420.899 23420.899 -3476.8671 -3476.8671 21000 -7893.7967 -7893.7967 -7957.9248 -7957.9248 248.18254 248.18254 23341.402 23341.402 2046.5211 2046.5211 Loop time of 16.7544 on 1 procs for 1000 steps with 2000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.686 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.415 | 16.415 | 16.415 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095984 | 0.095984 | 0.095984 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19015 | 0.19015 | 0.19015 | 0.0 | 1.13 Other | | 0.0532 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275892 ave 275892 max 275892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275892 Ave neighs/atom = 137.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.304591749471, Press = -0.575384555199769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7893.7967 -7893.7967 -7957.9248 -7957.9248 248.18254 248.18254 23341.402 23341.402 2046.5211 2046.5211 22000 -7891.9277 -7891.9277 -7957.1486 -7957.1486 252.41142 252.41142 23396.729 23396.729 -1954.7807 -1954.7807 Loop time of 15.0631 on 1 procs for 1000 steps with 2000 atoms Performance: 5.736 ns/day, 4.184 hours/ns, 66.387 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.692 | 14.692 | 14.692 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055552 | 0.055552 | 0.055552 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2417 | 0.2417 | 0.2417 | 0.0 | 1.60 Other | | 0.07354 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276486 ave 276486 max 276486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276486 Ave neighs/atom = 138.243 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.298145987845, Press = -2.35245024570911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7891.9277 -7891.9277 -7957.1486 -7957.1486 252.41142 252.41142 23396.729 23396.729 -1954.7807 -1954.7807 23000 -7893.1266 -7893.1266 -7958.5067 -7958.5067 253.02787 253.02787 23346.739 23346.739 1601.3448 1601.3448 Loop time of 15.8353 on 1 procs for 1000 steps with 2000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.150 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.49 | 15.49 | 15.49 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097856 | 0.097856 | 0.097856 | 0.0 | 0.62 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21389 | 0.21389 | 0.21389 | 0.0 | 1.35 Other | | 0.03399 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276046 ave 276046 max 276046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276046 Ave neighs/atom = 138.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.342748566377, Press = -1.45723450567898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7893.1266 -7893.1266 -7958.5067 -7958.5067 253.02787 253.02787 23346.739 23346.739 1601.3448 1601.3448 24000 -7891.9756 -7891.9756 -7957.3949 -7957.3949 253.1796 253.1796 23384.73 23384.73 -758.20158 -758.20158 Loop time of 16.209 on 1 procs for 1000 steps with 2000 atoms Performance: 5.330 ns/day, 4.503 hours/ns, 61.694 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.792 | 15.792 | 15.792 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07807 | 0.07807 | 0.07807 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32478 | 0.32478 | 0.32478 | 0.0 | 2.00 Other | | 0.01387 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276514 ave 276514 max 276514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276514 Ave neighs/atom = 138.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.405969210374, Press = 1.00992526968366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7891.9756 -7891.9756 -7957.3949 -7957.3949 253.1796 253.1796 23384.73 23384.73 -758.20158 -758.20158 25000 -7894.3736 -7894.3736 -7959.8544 -7959.8544 253.41728 253.41728 23379.27 23379.27 -728.48373 -728.48373 Loop time of 16.1702 on 1 procs for 1000 steps with 2000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.842 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.796 | 15.796 | 15.796 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26064 | 0.26064 | 0.26064 | 0.0 | 1.61 Other | | 0.01352 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275984 ave 275984 max 275984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275984 Ave neighs/atom = 137.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.429694424119, Press = -6.11497736607553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7894.3736 -7894.3736 -7959.8544 -7959.8544 253.41728 253.41728 23379.27 23379.27 -728.48373 -728.48373 26000 -7891.3254 -7891.3254 -7957.4712 -7957.4712 255.99083 255.99083 23332.689 23332.689 2729.1407 2729.1407 Loop time of 15.2438 on 1 procs for 1000 steps with 2000 atoms Performance: 5.668 ns/day, 4.234 hours/ns, 65.601 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.864 | 14.864 | 14.864 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11599 | 0.11599 | 0.11599 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23002 | 0.23002 | 0.23002 | 0.0 | 1.51 Other | | 0.03328 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275978 ave 275978 max 275978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275978 Ave neighs/atom = 137.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.343488686275, Press = 2.35757930070434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7891.3254 -7891.3254 -7957.4712 -7957.4712 255.99083 255.99083 23332.689 23332.689 2729.1407 2729.1407 27000 -7895.0249 -7895.0249 -7958.8082 -7958.8082 246.84797 246.84797 23383.769 23383.769 -1144.4883 -1144.4883 Loop time of 15.1563 on 1 procs for 1000 steps with 2000 atoms Performance: 5.701 ns/day, 4.210 hours/ns, 65.979 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.825 | 14.825 | 14.825 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066248 | 0.066248 | 0.066248 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21089 | 0.21089 | 0.21089 | 0.0 | 1.39 Other | | 0.05436 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276566 Ave neighs/atom = 138.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243091796647, Press = -1.50699566015443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7895.0249 -7895.0249 -7958.8082 -7958.8082 246.84797 246.84797 23383.769 23383.769 -1144.4883 -1144.4883 28000 -7893.3101 -7893.3101 -7960.3126 -7960.3126 259.3066 259.3066 23366.801 23366.801 472.18277 472.18277 Loop time of 14.326 on 1 procs for 1000 steps with 2000 atoms Performance: 6.031 ns/day, 3.979 hours/ns, 69.803 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.987 | 13.987 | 13.987 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035799 | 0.035799 | 0.035799 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24996 | 0.24996 | 0.24996 | 0.0 | 1.74 Other | | 0.05324 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275888 ave 275888 max 275888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275888 Ave neighs/atom = 137.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.222675757494, Press = -0.514100806195867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7893.3101 -7893.3101 -7960.3126 -7960.3126 259.3066 259.3066 23366.801 23366.801 472.18277 472.18277 29000 -7891.9876 -7891.9876 -7958.2362 -7958.2362 256.3891 256.3891 23382.541 23382.541 -891.31338 -891.31338 Loop time of 14.0095 on 1 procs for 1000 steps with 2000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.380 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.63 | 13.63 | 13.63 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055601 | 0.055601 | 0.055601 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29053 | 0.29053 | 0.29053 | 0.0 | 2.07 Other | | 0.03316 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275922 ave 275922 max 275922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275922 Ave neighs/atom = 137.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.230695163168, Press = -1.75684191516611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7891.9876 -7891.9876 -7958.2362 -7958.2362 256.3891 256.3891 23382.541 23382.541 -891.31338 -891.31338 30000 -7894.4927 -7894.4927 -7959.5365 -7959.5365 251.72608 251.72608 23330.454 23330.454 2662.3572 2662.3572 Loop time of 14.9768 on 1 procs for 1000 steps with 2000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.770 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.675 | 14.675 | 14.675 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056568 | 0.056568 | 0.056568 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15103 | 0.15103 | 0.15103 | 0.0 | 1.01 Other | | 0.0942 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276296 ave 276296 max 276296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276296 Ave neighs/atom = 138.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.20913250648, Press = -0.99970474066105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7894.4927 -7894.4927 -7959.5365 -7959.5365 251.72608 251.72608 23330.454 23330.454 2662.3572 2662.3572 31000 -7893.743 -7893.743 -7957.7734 -7957.7734 247.80433 247.80433 23404.771 23404.771 -2529.8245 -2529.8245 Loop time of 13.3285 on 1 procs for 1000 steps with 2000 atoms Performance: 6.482 ns/day, 3.702 hours/ns, 75.027 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075371 | 0.075371 | 0.075371 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24958 | 0.24958 | 0.24958 | 0.0 | 1.87 Other | | 0.01309 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276632 ave 276632 max 276632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276632 Ave neighs/atom = 138.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.057065401744, Press = 0.281732901374095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7893.743 -7893.743 -7957.7734 -7957.7734 247.80433 247.80433 23404.771 23404.771 -2529.8245 -2529.8245 32000 -7891.1889 -7891.1889 -7956.0783 -7956.0783 251.12897 251.12897 23370.315 23370.315 -56.952244 -56.952244 Loop time of 13.8565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.168 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.545 | 13.545 | 13.545 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24114 | 0.24114 | 0.24114 | 0.0 | 1.74 Other | | 0.03337 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275892 ave 275892 max 275892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275892 Ave neighs/atom = 137.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.055036451113, Press = -2.22043132005975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7891.1889 -7891.1889 -7956.0783 -7956.0783 251.12897 251.12897 23370.315 23370.315 -56.952244 -56.952244 33000 -7894.3232 -7894.3232 -7958.3315 -7958.3315 247.71869 247.71869 23372.82 23372.82 -46.510347 -46.510347 Loop time of 14.7837 on 1 procs for 1000 steps with 2000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.642 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.473 | 14.473 | 14.473 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086278 | 0.086278 | 0.086278 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1708 | 0.1708 | 0.1708 | 0.0 | 1.16 Other | | 0.05308 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276410 ave 276410 max 276410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276410 Ave neighs/atom = 138.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.046743302828, Press = 0.405739583316935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7894.3232 -7894.3232 -7958.3315 -7958.3315 247.71869 247.71869 23372.82 23372.82 -46.510347 -46.510347 34000 -7892.0231 -7892.0231 -7957.6085 -7957.6085 253.82198 253.82198 23371.569 23371.569 -49.440748 -49.440748 Loop time of 14.4041 on 1 procs for 1000 steps with 2000 atoms Performance: 5.998 ns/day, 4.001 hours/ns, 69.425 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.085 | 14.085 | 14.085 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11611 | 0.11611 | 0.11611 | 0.0 | 0.81 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.90 Other | | 0.07322 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276156 ave 276156 max 276156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276156 Ave neighs/atom = 138.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.056379948842, Press = -1.79583482507819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7892.0231 -7892.0231 -7957.6085 -7957.6085 253.82198 253.82198 23371.569 23371.569 -49.440748 -49.440748 35000 -7892.8012 -7892.8012 -7958.5489 -7958.5489 254.45064 254.45064 23331.05 23331.05 3045.1203 3045.1203 Loop time of 15.2426 on 1 procs for 1000 steps with 2000 atoms Performance: 5.668 ns/day, 4.234 hours/ns, 65.606 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.917 | 14.917 | 14.917 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097051 | 0.097051 | 0.097051 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21439 | 0.21439 | 0.21439 | 0.0 | 1.41 Other | | 0.01398 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276316 ave 276316 max 276316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276316 Ave neighs/atom = 138.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.045018213913, Press = 2.07047291844604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7892.8012 -7892.8012 -7958.5489 -7958.5489 254.45064 254.45064 23331.05 23331.05 3045.1203 3045.1203 36000 -7893.1344 -7893.1344 -7958.1186 -7958.1186 251.49561 251.49561 23414.259 23414.259 -2850.1405 -2850.1405 Loop time of 15.0662 on 1 procs for 1000 steps with 2000 atoms Performance: 5.735 ns/day, 4.185 hours/ns, 66.374 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055905 | 0.055905 | 0.055905 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2116 | 0.2116 | 0.2116 | 0.0 | 1.40 Other | | 0.01326 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276546 ave 276546 max 276546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276546 Ave neighs/atom = 138.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.096432924477, Press = -1.9680112462655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7893.1344 -7893.1344 -7958.1186 -7958.1186 251.49561 251.49561 23414.259 23414.259 -2850.1405 -2850.1405 37000 -7889.6609 -7889.6609 -7955.1531 -7955.1531 253.46177 253.46177 23351.87 23351.87 1822.7859 1822.7859 Loop time of 14.1808 on 1 procs for 1000 steps with 2000 atoms Performance: 6.093 ns/day, 3.939 hours/ns, 70.518 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087266 | 0.087266 | 0.087266 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19239 | 0.19239 | 0.19239 | 0.0 | 1.36 Other | | 0.01393 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275660 ave 275660 max 275660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275660 Ave neighs/atom = 137.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.134222104166, Press = -0.216594348719117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7889.6609 -7889.6609 -7955.1531 -7955.1531 253.46177 253.46177 23351.87 23351.87 1822.7859 1822.7859 38000 -7892.1392 -7892.1392 -7958.0528 -7958.0528 255.09217 255.09217 23397.883 23397.883 -1701.747 -1701.747 Loop time of 14.3118 on 1 procs for 1000 steps with 2000 atoms Performance: 6.037 ns/day, 3.975 hours/ns, 69.873 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.996 | 13.996 | 13.996 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068126 | 0.068126 | 0.068126 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21343 | 0.21343 | 0.21343 | 0.0 | 1.49 Other | | 0.03434 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276486 ave 276486 max 276486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276486 Ave neighs/atom = 138.243 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.214761109863, Press = -1.14527849841067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7892.1392 -7892.1392 -7958.0528 -7958.0528 255.09217 255.09217 23397.883 23397.883 -1701.747 -1701.747 39000 -7891.8126 -7891.8126 -7956.3524 -7956.3524 249.77541 249.77541 23343.991 23343.991 2230.0375 2230.0375 Loop time of 13.6813 on 1 procs for 1000 steps with 2000 atoms Performance: 6.315 ns/day, 3.800 hours/ns, 73.092 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05841 | 0.05841 | 0.05841 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17564 | 0.17564 | 0.17564 | 0.0 | 1.28 Other | | 0.01408 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275822 ave 275822 max 275822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275822 Ave neighs/atom = 137.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.227174488612, Press = -0.736664129663545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7891.8126 -7891.8126 -7956.3524 -7956.3524 249.77541 249.77541 23343.991 23343.991 2230.0375 2230.0375 40000 -7894.1846 -7894.1846 -7957.2825 -7957.2825 244.19551 244.19551 23428.779 23428.779 -3977.3881 -3977.3881 Loop time of 15.9024 on 1 procs for 1000 steps with 2000 atoms Performance: 5.433 ns/day, 4.417 hours/ns, 62.884 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.574 | 15.574 | 15.574 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098367 | 0.098367 | 0.098367 | 0.0 | 0.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2155 | 0.2155 | 0.2155 | 0.0 | 1.36 Other | | 0.01466 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276434 ave 276434 max 276434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276434 Ave neighs/atom = 138.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.214750778062, Press = -0.353081665488782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7894.1846 -7894.1846 -7957.2825 -7957.2825 244.19551 244.19551 23428.779 23428.779 -3977.3881 -3977.3881 41000 -7890.6845 -7890.6845 -7958.0197 -7958.0197 260.59406 260.59406 23339.139 23339.139 2509.1234 2509.1234 Loop time of 17.8184 on 1 procs for 1000 steps with 2000 atoms Performance: 4.849 ns/day, 4.950 hours/ns, 56.122 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.448 | 17.448 | 17.448 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21533 | 0.21533 | 0.21533 | 0.0 | 1.21 Other | | 0.01497 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275632 ave 275632 max 275632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275632 Ave neighs/atom = 137.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.263729723865, Press = -1.73764383782651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7890.6845 -7890.6845 -7958.0197 -7958.0197 260.59406 260.59406 23339.139 23339.139 2509.1234 2509.1234 42000 -7891.5671 -7891.5671 -7957.1746 -7957.1746 253.90796 253.90796 23390.021 23390.021 -1282.6396 -1282.6396 Loop time of 16.0615 on 1 procs for 1000 steps with 2000 atoms Performance: 5.379 ns/day, 4.462 hours/ns, 62.261 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.795 | 15.795 | 15.795 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098824 | 0.098824 | 0.098824 | 0.0 | 0.62 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.96 Other | | 0.01437 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276238 ave 276238 max 276238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276238 Ave neighs/atom = 138.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.291583450732, Press = 0.503851342981562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7891.5671 -7891.5671 -7957.1746 -7957.1746 253.90796 253.90796 23390.021 23390.021 -1282.6396 -1282.6396 43000 -7894.4847 -7894.4847 -7959.6704 -7959.6704 252.2754 252.2754 23358.409 23358.409 598.09662 598.09662 Loop time of 16.8017 on 1 procs for 1000 steps with 2000 atoms Performance: 5.142 ns/day, 4.667 hours/ns, 59.518 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068216 | 0.068216 | 0.068216 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18824 | 0.18824 | 0.18824 | 0.0 | 1.12 Other | | 0.07466 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276146 ave 276146 max 276146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276146 Ave neighs/atom = 138.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.30758705477, Press = -1.17615426366059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7894.4847 -7894.4847 -7959.6704 -7959.6704 252.2754 252.2754 23358.409 23358.409 598.09662 598.09662 44000 -7892.3994 -7892.3994 -7959.2092 -7959.2092 258.5608 258.5608 23363.198 23363.198 725.25349 725.25349 Loop time of 15.9557 on 1 procs for 1000 steps with 2000 atoms Performance: 5.415 ns/day, 4.432 hours/ns, 62.673 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.6 | 15.6 | 15.6 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1401 | 0.1401 | 0.1401 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20132 | 0.20132 | 0.20132 | 0.0 | 1.26 Other | | 0.01427 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276128 ave 276128 max 276128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276128 Ave neighs/atom = 138.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.335482813634, Press = 0.661828345008034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7892.3994 -7892.3994 -7959.2092 -7959.2092 258.5608 258.5608 23363.198 23363.198 725.25349 725.25349 45000 -7889.5443 -7889.5443 -7956.7479 -7956.7479 260.08464 260.08464 23410.079 23410.079 -2121.3197 -2121.3197 Loop time of 16.2091 on 1 procs for 1000 steps with 2000 atoms Performance: 5.330 ns/day, 4.503 hours/ns, 61.694 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.749 | 15.749 | 15.749 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31541 | 0.31541 | 0.31541 | 0.0 | 1.95 Other | | 0.01424 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276122 ave 276122 max 276122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276122 Ave neighs/atom = 138.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.360528693378, Press = -1.27362143230129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7889.5443 -7889.5443 -7956.7479 -7956.7479 260.08464 260.08464 23410.079 23410.079 -2121.3197 -2121.3197 46000 -7894.1074 -7894.1074 -7957.0541 -7957.0541 243.61007 243.61007 23346.222 23346.222 1878.9614 1878.9614 Loop time of 15.6133 on 1 procs for 1000 steps with 2000 atoms Performance: 5.534 ns/day, 4.337 hours/ns, 64.048 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.277 | 15.277 | 15.277 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19258 | 0.19258 | 0.19258 | 0.0 | 1.23 Other | | 0.01535 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275724 ave 275724 max 275724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275724 Ave neighs/atom = 137.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.381341880868, Press = -0.572013599272503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7894.1074 -7894.1074 -7957.0541 -7957.0541 243.61007 243.61007 23346.222 23346.222 1878.9614 1878.9614 47000 -7892.4118 -7892.4118 -7960.0573 -7960.0573 261.79525 261.79525 23380.809 23380.809 -870.54412 -870.54412 Loop time of 15.7177 on 1 procs for 1000 steps with 2000 atoms Performance: 5.497 ns/day, 4.366 hours/ns, 63.623 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058465 | 0.058465 | 0.058465 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22205 | 0.22205 | 0.22205 | 0.0 | 1.41 Other | | 0.07722 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276586 ave 276586 max 276586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276586 Ave neighs/atom = 138.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362723332577, Press = 0.177602772889273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7892.4118 -7892.4118 -7960.0573 -7960.0573 261.79525 261.79525 23380.809 23380.809 -870.54412 -870.54412 48000 -7892.6887 -7892.6887 -7958.5918 -7958.5918 255.05173 255.05173 23380.172 23380.172 -588.02359 -588.02359 Loop time of 16.213 on 1 procs for 1000 steps with 2000 atoms Performance: 5.329 ns/day, 4.504 hours/ns, 61.679 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.881 | 15.881 | 15.881 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15617 | 0.15617 | 0.15617 | 0.0 | 0.96 Other | | 0.03561 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275988 ave 275988 max 275988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275988 Ave neighs/atom = 137.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.291125672626, Press = -0.839717226168893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7892.6887 -7892.6887 -7958.5918 -7958.5918 255.05173 255.05173 23380.172 23380.172 -588.02359 -588.02359 49000 -7893.8442 -7893.8442 -7960.0892 -7960.0892 256.37498 256.37498 23365.371 23365.371 317.87387 317.87387 Loop time of 14.4749 on 1 procs for 1000 steps with 2000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.085 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.17 | 14.17 | 14.17 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.95 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 1.06 Other | | 0.01399 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276072 ave 276072 max 276072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276072 Ave neighs/atom = 138.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.2799538291, Press = 0.200796015161839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7893.8442 -7893.8442 -7960.0892 -7960.0892 256.37498 256.37498 23365.371 23365.371 317.87387 317.87387 50000 -7892.5801 -7892.5801 -7957.3216 -7957.3216 250.55654 250.55654 23382.973 23382.973 -495.22601 -495.22601 Loop time of 15.0813 on 1 procs for 1000 steps with 2000 atoms Performance: 5.729 ns/day, 4.189 hours/ns, 66.307 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.686 | 14.686 | 14.686 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097757 | 0.097757 | 0.097757 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26297 | 0.26297 | 0.26297 | 0.0 | 1.74 Other | | 0.03404 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276062 ave 276062 max 276062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276062 Ave neighs/atom = 138.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.230518086962, Press = -1.34196912925382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7892.5801 -7892.5801 -7957.3216 -7957.3216 250.55654 250.55654 23382.973 23382.973 -495.22601 -495.22601 51000 -7893.3184 -7893.3184 -7958.3596 -7958.3596 251.71601 251.71601 23340.477 23340.477 2202.8673 2202.8673 Loop time of 15.0081 on 1 procs for 1000 steps with 2000 atoms Performance: 5.757 ns/day, 4.169 hours/ns, 66.631 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.625 | 14.625 | 14.625 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11728 | 0.11728 | 0.11728 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25219 | 0.25219 | 0.25219 | 0.0 | 1.68 Other | | 0.01372 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276278 ave 276278 max 276278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276278 Ave neighs/atom = 138.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225144286763, Press = 0.566893821551404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7893.3184 -7893.3184 -7958.3596 -7958.3596 251.71601 251.71601 23340.477 23340.477 2202.8673 2202.8673 52000 -7894.5042 -7894.5042 -7957.4941 -7957.4941 243.77729 243.77729 23416.758 23416.758 -3299.6735 -3299.6735 Loop time of 14.5831 on 1 procs for 1000 steps with 2000 atoms Performance: 5.925 ns/day, 4.051 hours/ns, 68.573 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.318 | 14.318 | 14.318 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.85 Other | | 0.02396 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276228 ave 276228 max 276228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276228 Ave neighs/atom = 138.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174009680207, Press = -0.456837662250444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7894.5042 -7894.5042 -7957.4941 -7957.4941 243.77729 243.77729 23416.758 23416.758 -3299.6735 -3299.6735 53000 -7893.7723 -7893.7723 -7957.4175 -7957.4175 246.31362 246.31362 23350.037 23350.037 1852.586 1852.586 Loop time of 14.592 on 1 procs for 1000 steps with 2000 atoms Performance: 5.921 ns/day, 4.053 hours/ns, 68.531 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.348 | 14.348 | 14.348 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077682 | 0.077682 | 0.077682 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13195 | 0.13195 | 0.13195 | 0.0 | 0.90 Other | | 0.03464 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275690 ave 275690 max 275690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275690 Ave neighs/atom = 137.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173773597502, Press = -0.66438606850232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7893.7723 -7893.7723 -7957.4175 -7957.4175 246.31362 246.31362 23350.037 23350.037 1852.586 1852.586 54000 -7891.7963 -7891.7963 -7957.7665 -7957.7665 255.31154 255.31154 23382.61 23382.61 -706.463 -706.463 Loop time of 14.1299 on 1 procs for 1000 steps with 2000 atoms Performance: 6.115 ns/day, 3.925 hours/ns, 70.772 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.845 | 13.845 | 13.845 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09721 | 0.09721 | 0.09721 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.22 Other | | 0.01426 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276356 ave 276356 max 276356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276356 Ave neighs/atom = 138.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23371.8602787626 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0