# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8664999604225163*${_u_distance} variable latticeconst_converted equal 2.8664999604225163*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86649996042252 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00048399 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_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 23553.5200040217 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*1*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5200040217*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5200040217 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8551.0849 -8551.0849 -8632.0001 -8632.0001 313.15 313.15 23553.52 23553.52 3669.3912 3669.3912 1000 -8472.7659 -8472.7659 -8550.4434 -8550.4434 300.61991 300.61991 23781.506 23781.506 -205.46066 -205.46066 Loop time of 7.44499 on 1 procs for 1000 steps with 2000 atoms Performance: 11.605 ns/day, 2.068 hours/ns, 134.318 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9895 | 6.9895 | 6.9895 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 0.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.3938 | 0.3938 | 0.3938 | 0.0 | 5.29 Other | | 0.04122 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8472.7659 -8472.7659 -8550.4434 -8550.4434 300.61991 300.61991 23781.506 23781.506 -205.46066 -205.46066 2000 -8468.9566 -8468.9566 -8550.1412 -8550.1412 314.19271 314.19271 23802.75 23802.75 -1546.7241 -1546.7241 Loop time of 9.48317 on 1 procs for 1000 steps with 2000 atoms Performance: 9.111 ns/day, 2.634 hours/ns, 105.450 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0735 | 9.0735 | 9.0735 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 1.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25551 | 0.25551 | 0.25551 | 0.0 | 2.69 Other | | 0.04156 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120700 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 60.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8468.9566 -8468.9566 -8550.1412 -8550.1412 314.19271 314.19271 23802.75 23802.75 -1546.7241 -1546.7241 3000 -8473.7999 -8473.7999 -8553.3151 -8553.3151 307.73207 307.73207 23757.409 23757.409 1494.4263 1494.4263 Loop time of 10.1272 on 1 procs for 1000 steps with 2000 atoms Performance: 8.531 ns/day, 2.813 hours/ns, 98.744 timesteps/s 22.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5135 | 9.5135 | 9.5135 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15302 | 0.15302 | 0.15302 | 0.0 | 1.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37636 | 0.37636 | 0.37636 | 0.0 | 3.72 Other | | 0.08434 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8473.7999 -8473.7999 -8553.3151 -8553.3151 307.73207 307.73207 23757.409 23757.409 1494.4263 1494.4263 4000 -8468.4898 -8468.4898 -8550.93 -8550.93 319.05201 319.05201 23789.971 23789.971 -803.78145 -803.78145 Loop time of 9.55895 on 1 procs for 1000 steps with 2000 atoms Performance: 9.039 ns/day, 2.655 hours/ns, 104.614 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9796 | 8.9796 | 8.9796 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 1.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43436 | 0.43436 | 0.43436 | 0.0 | 4.54 Other | | 0.04157 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120706 ave 120706 max 120706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120706 Ave neighs/atom = 60.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8468.4898 -8468.4898 -8550.93 -8550.93 319.05201 319.05201 23789.971 23789.971 -803.78145 -803.78145 5000 -8473.0793 -8473.0793 -8554.4494 -8554.4494 314.9107 314.9107 23804.504 23804.504 -2593.4355 -2593.4355 Loop time of 9.90938 on 1 procs for 1000 steps with 2000 atoms Performance: 8.719 ns/day, 2.753 hours/ns, 100.914 timesteps/s 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2963 | 9.2963 | 9.2963 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053118 | 0.053118 | 0.053118 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.47773 | 0.47773 | 0.47773 | 0.0 | 4.82 Other | | 0.08224 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120610 ave 120610 max 120610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120610 Ave neighs/atom = 60.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 307.251523475772, Press = -349.095529860715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8473.0793 -8473.0793 -8554.4494 -8554.4494 314.9107 314.9107 23804.504 23804.504 -2593.4355 -2593.4355 6000 -8468.5758 -8468.5758 -8548.1315 -8548.1315 307.88849 307.88849 23744.82 23744.82 3324.8867 3324.8867 Loop time of 9.14053 on 1 procs for 1000 steps with 2000 atoms Performance: 9.452 ns/day, 2.539 hours/ns, 109.403 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6185 | 8.6185 | 8.6185 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091858 | 0.091858 | 0.091858 | 0.0 | 1.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38881 | 0.38881 | 0.38881 | 0.0 | 4.25 Other | | 0.04135 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3270 ave 3270 max 3270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120468 ave 120468 max 120468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120468 Ave neighs/atom = 60.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.380359955364, Press = -26.9171017797625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8468.5758 -8468.5758 -8548.1315 -8548.1315 307.88849 307.88849 23744.82 23744.82 3324.8867 3324.8867 7000 -8472.8546 -8472.8546 -8553.6417 -8553.6417 312.65463 312.65463 23751.327 23751.327 1863.9734 1863.9734 Loop time of 10.2012 on 1 procs for 1000 steps with 2000 atoms Performance: 8.470 ns/day, 2.834 hours/ns, 98.028 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5132 | 9.5132 | 9.5132 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15498 | 0.15498 | 0.15498 | 0.0 | 1.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43406 | 0.43406 | 0.43406 | 0.0 | 4.26 Other | | 0.0989 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120804 ave 120804 max 120804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120804 Ave neighs/atom = 60.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.014966800853, Press = 51.2679330684868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8472.8546 -8472.8546 -8553.6417 -8553.6417 312.65463 312.65463 23751.327 23751.327 1863.9734 1863.9734 8000 -8468.2138 -8468.2138 -8550.2709 -8550.2709 317.56963 317.56963 23810.816 23810.816 -2279.3453 -2279.3453 Loop time of 9.85459 on 1 procs for 1000 steps with 2000 atoms Performance: 8.767 ns/day, 2.737 hours/ns, 101.476 timesteps/s 22.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3882 | 9.3882 | 9.3882 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072559 | 0.072559 | 0.072559 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38193 | 0.38193 | 0.38193 | 0.0 | 3.88 Other | | 0.01189 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120710 ave 120710 max 120710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120710 Ave neighs/atom = 60.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.850662533605, Press = 4.40930631014549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8468.2138 -8468.2138 -8550.2709 -8550.2709 317.56963 317.56963 23810.816 23810.816 -2279.3453 -2279.3453 9000 -8471.717 -8471.717 -8552.2084 -8552.2084 311.51013 311.51013 23773.835 23773.835 181.15275 181.15275 Loop time of 9.99381 on 1 procs for 1000 steps with 2000 atoms Performance: 8.645 ns/day, 2.776 hours/ns, 100.062 timesteps/s 22.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4601 | 9.4601 | 9.4601 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052375 | 0.052375 | 0.052375 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.46956 | 0.46956 | 0.46956 | 0.0 | 4.70 Other | | 0.01171 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120538 ave 120538 max 120538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120538 Ave neighs/atom = 60.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.641014428533, Press = -2.95122009749159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8471.717 -8471.717 -8552.2084 -8552.2084 311.51013 311.51013 23773.835 23773.835 181.15275 181.15275 10000 -8470.7171 -8470.7171 -8550.6645 -8550.6645 309.40484 309.40484 23763.955 23763.955 1316.9602 1316.9602 Loop time of 9.38254 on 1 procs for 1000 steps with 2000 atoms Performance: 9.209 ns/day, 2.606 hours/ns, 106.581 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9393 | 8.9393 | 8.9393 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092473 | 0.092473 | 0.092473 | 0.0 | 0.99 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.33913 | 0.33913 | 0.33913 | 0.0 | 3.61 Other | | 0.01162 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120698 ave 120698 max 120698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120698 Ave neighs/atom = 60.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.900961677546, Press = 5.59597073043999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8470.7171 -8470.7171 -8550.6645 -8550.6645 309.40484 309.40484 23763.955 23763.955 1316.9602 1316.9602 11000 -8469.8893 -8469.8893 -8550.9963 -8550.9963 313.89251 313.89251 23788.274 23788.274 -556.27879 -556.27879 Loop time of 9.32067 on 1 procs for 1000 steps with 2000 atoms Performance: 9.270 ns/day, 2.589 hours/ns, 107.288 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9875 | 8.9875 | 8.9875 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052684 | 0.052684 | 0.052684 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21849 | 0.21849 | 0.21849 | 0.0 | 2.34 Other | | 0.06197 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120664 ave 120664 max 120664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120664 Ave neighs/atom = 60.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.878141835903, Press = 7.98526197888223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8469.8893 -8469.8893 -8550.9963 -8550.9963 313.89251 313.89251 23788.274 23788.274 -556.27879 -556.27879 12000 -8472.7698 -8472.7698 -8554.0408 -8554.0408 314.5269 314.5269 23801.623 23801.623 -2218.2295 -2218.2295 Loop time of 9.55891 on 1 procs for 1000 steps with 2000 atoms Performance: 9.039 ns/day, 2.655 hours/ns, 104.614 timesteps/s 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9061 | 8.9061 | 8.9061 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 1.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.47884 | 0.47884 | 0.47884 | 0.0 | 5.01 Other | | 0.0416 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120668 ave 120668 max 120668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120668 Ave neighs/atom = 60.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.744448369456, Press = -5.65818395197029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8472.7698 -8472.7698 -8554.0408 -8554.0408 314.5269 314.5269 23801.623 23801.623 -2218.2295 -2218.2295 13000 -8472.5548 -8472.5548 -8553.5624 -8553.5624 313.50784 313.50784 23745.23 23745.23 2470.1985 2470.1985 Loop time of 9.02383 on 1 procs for 1000 steps with 2000 atoms Performance: 9.575 ns/day, 2.507 hours/ns, 110.818 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4205 | 8.4205 | 8.4205 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2228 | 0.2228 | 0.2228 | 0.0 | 2.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.28877 | 0.28877 | 0.28877 | 0.0 | 3.20 Other | | 0.09173 | | | 1.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120530 ave 120530 max 120530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120530 Ave neighs/atom = 60.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.422095576334, Press = -2.41767471603756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8472.5548 -8472.5548 -8553.5624 -8553.5624 313.50784 313.50784 23745.23 23745.23 2470.1985 2470.1985 14000 -8468.7831 -8468.7831 -8553.0996 -8553.0996 326.31345 326.31345 23773.303 23773.303 248.36786 248.36786 Loop time of 9.09828 on 1 procs for 1000 steps with 2000 atoms Performance: 9.496 ns/day, 2.527 hours/ns, 109.911 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5645 | 8.5645 | 8.5645 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072411 | 0.072411 | 0.072411 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4198 | 0.4198 | 0.4198 | 0.0 | 4.61 Other | | 0.0415 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120804 ave 120804 max 120804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120804 Ave neighs/atom = 60.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.040931586914, Press = 8.10738171548841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8468.7831 -8468.7831 -8553.0996 -8553.0996 326.31345 326.31345 23773.303 23773.303 248.36786 248.36786 15000 -8473.8178 -8473.8178 -8553.9778 -8553.9778 310.22778 310.22778 23805.843 23805.843 -2684.4851 -2684.4851 Loop time of 9.21336 on 1 procs for 1000 steps with 2000 atoms Performance: 9.378 ns/day, 2.559 hours/ns, 108.538 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7422 | 8.7422 | 8.7422 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082425 | 0.082425 | 0.082425 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34693 | 0.34693 | 0.34693 | 0.0 | 3.77 Other | | 0.04178 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120712 ave 120712 max 120712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120712 Ave neighs/atom = 60.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.771970595833, Press = 0.132842210505433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8473.8178 -8473.8178 -8553.9778 -8553.9778 310.22778 310.22778 23805.843 23805.843 -2684.4851 -2684.4851 16000 -8470.8891 -8470.8891 -8552.3096 -8552.3096 315.10607 315.10607 23751.719 23751.719 2204.3508 2204.3508 Loop time of 9.56949 on 1 procs for 1000 steps with 2000 atoms Performance: 9.029 ns/day, 2.658 hours/ns, 104.499 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1307 | 9.1307 | 9.1307 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054852 | 0.054852 | 0.054852 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36743 | 0.36743 | 0.36743 | 0.0 | 3.84 Other | | 0.01648 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120476 ave 120476 max 120476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120476 Ave neighs/atom = 60.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.633998507912, Press = -7.07317994840349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8470.8891 -8470.8891 -8552.3096 -8552.3096 315.10607 315.10607 23751.719 23751.719 2204.3508 2204.3508 17000 -8472.9011 -8472.9011 -8552.9718 -8552.9718 309.88184 309.88184 23742.886 23742.886 2597.5368 2597.5368 Loop time of 9.15117 on 1 procs for 1000 steps with 2000 atoms Performance: 9.441 ns/day, 2.542 hours/ns, 109.276 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4099 | 8.4099 | 8.4099 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24433 | 0.24433 | 0.24433 | 0.0 | 2.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.42795 | 0.42795 | 0.42795 | 0.0 | 4.68 Other | | 0.06894 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.368869444957, Press = 6.772897805541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8472.9011 -8472.9011 -8552.9718 -8552.9718 309.88184 309.88184 23742.886 23742.886 2597.5368 2597.5368 18000 -8471.5261 -8471.5261 -8550.8758 -8550.8758 307.09148 307.09148 23793.852 23793.852 -1051.2051 -1051.2051 Loop time of 9.11137 on 1 procs for 1000 steps with 2000 atoms Performance: 9.483 ns/day, 2.531 hours/ns, 109.753 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7067 | 8.7067 | 8.7067 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37063 | 0.37063 | 0.37063 | 0.0 | 4.07 Other | | 0.01163 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120838 ave 120838 max 120838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120838 Ave neighs/atom = 60.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.264416303924, Press = 3.11344447984139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8471.5261 -8471.5261 -8550.8758 -8550.8758 307.09148 307.09148 23793.852 23793.852 -1051.2051 -1051.2051 19000 -8468.1813 -8468.1813 -8552.9794 -8552.9794 328.17734 328.17734 23789.03 23789.03 -841.42962 -841.42962 Loop time of 8.89659 on 1 procs for 1000 steps with 2000 atoms Performance: 9.712 ns/day, 2.471 hours/ns, 112.403 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4952 | 8.4952 | 8.4952 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082125 | 0.082125 | 0.082125 | 0.0 | 0.92 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27781 | 0.27781 | 0.27781 | 0.0 | 3.12 Other | | 0.04142 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3245 ave 3245 max 3245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120530 ave 120530 max 120530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120530 Ave neighs/atom = 60.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.142821891646, Press = -1.21912650005653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8468.1813 -8468.1813 -8552.9794 -8552.9794 328.17734 328.17734 23789.03 23789.03 -841.42962 -841.42962 20000 -8473.3772 -8473.3772 -8552.5515 -8552.5515 306.41287 306.41287 23765.518 23765.518 857.44979 857.44979 Loop time of 9.46634 on 1 procs for 1000 steps with 2000 atoms Performance: 9.127 ns/day, 2.630 hours/ns, 105.637 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9433 | 8.9433 | 8.9433 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084394 | 0.084394 | 0.084394 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33639 | 0.33639 | 0.33639 | 0.0 | 3.55 Other | | 0.1022 | | | 1.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120572 ave 120572 max 120572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120572 Ave neighs/atom = 60.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.140746209477, Press = 1.62570549260336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8473.3772 -8473.3772 -8552.5515 -8552.5515 306.41287 306.41287 23765.518 23765.518 857.44979 857.44979 21000 -8468.7199 -8468.7199 -8552.0452 -8552.0452 322.47775 322.47775 23809.576 23809.576 -2405.4995 -2405.4995 Loop time of 9.19426 on 1 procs for 1000 steps with 2000 atoms Performance: 9.397 ns/day, 2.554 hours/ns, 108.763 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8283 | 8.8283 | 8.8283 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 1.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24149 | 0.24149 | 0.24149 | 0.0 | 2.63 Other | | 0.01182 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120718 ave 120718 max 120718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120718 Ave neighs/atom = 60.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.173449794069, Press = 0.625457573534417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8468.7199 -8468.7199 -8552.0452 -8552.0452 322.47775 322.47775 23809.576 23809.576 -2405.4995 -2405.4995 22000 -8472.8001 -8472.8001 -8552.0652 -8552.0652 306.76409 306.76409 23767.061 23767.061 1031.3275 1031.3275 Loop time of 8.76548 on 1 procs for 1000 steps with 2000 atoms Performance: 9.857 ns/day, 2.435 hours/ns, 114.084 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2355 | 8.2355 | 8.2355 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12828 | 0.12828 | 0.12828 | 0.0 | 1.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39006 | 0.39006 | 0.39006 | 0.0 | 4.45 Other | | 0.01159 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3275 ave 3275 max 3275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120528 ave 120528 max 120528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120528 Ave neighs/atom = 60.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.189493808265, Press = -4.80962441400319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8472.8001 -8472.8001 -8552.0652 -8552.0652 306.76409 306.76409 23767.061 23767.061 1031.3275 1031.3275 23000 -8470.5107 -8470.5107 -8552.8736 -8552.8736 318.75312 318.75312 23752.937 23752.937 2073.4521 2073.4521 Loop time of 8.60154 on 1 procs for 1000 steps with 2000 atoms Performance: 10.045 ns/day, 2.389 hours/ns, 116.258 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0593 | 8.0593 | 8.0593 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 1.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34772 | 0.34772 | 0.34772 | 0.0 | 4.04 Other | | 0.07159 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120704 ave 120704 max 120704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120704 Ave neighs/atom = 60.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262276363736, Press = 3.48636002611214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8470.5107 -8470.5107 -8552.8736 -8552.8736 318.75312 318.75312 23752.937 23752.937 2073.4521 2073.4521 24000 -8470.7916 -8470.7916 -8552.0541 -8552.0541 314.49435 314.49435 23799.152 23799.152 -1648.3057 -1648.3057 Loop time of 8.54642 on 1 procs for 1000 steps with 2000 atoms Performance: 10.109 ns/day, 2.374 hours/ns, 117.008 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0788 | 8.0788 | 8.0788 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 1.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26951 | 0.26951 | 0.26951 | 0.0 | 3.15 Other | | 0.05599 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120778 ave 120778 max 120778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120778 Ave neighs/atom = 60.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.258078341452, Press = 1.74080216719735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8470.7916 -8470.7916 -8552.0541 -8552.0541 314.49435 314.49435 23799.152 23799.152 -1648.3057 -1648.3057 25000 -8471.3161 -8471.3161 -8551.5356 -8551.5356 310.45792 310.45792 23773.843 23773.843 491.03432 491.03432 Loop time of 8.6592 on 1 procs for 1000 steps with 2000 atoms Performance: 9.978 ns/day, 2.405 hours/ns, 115.484 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1133 | 8.1133 | 8.1133 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08174 | 0.08174 | 0.08174 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42243 | 0.42243 | 0.42243 | 0.0 | 4.88 Other | | 0.04171 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3263 ave 3263 max 3263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120510 ave 120510 max 120510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120510 Ave neighs/atom = 60.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.428111636746, Press = -0.774960684412596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8471.3161 -8471.3161 -8551.5356 -8551.5356 310.45792 310.45792 23773.843 23773.843 491.03432 491.03432 26000 -8468.765 -8468.765 -8551.3665 -8551.3665 319.67636 319.67636 23772.48 23772.48 743.13512 743.13512 Loop time of 8.55355 on 1 procs for 1000 steps with 2000 atoms Performance: 10.101 ns/day, 2.376 hours/ns, 116.910 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1421 | 8.1421 | 8.1421 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052395 | 0.052395 | 0.052395 | 0.0 | 0.61 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.34741 | 0.34741 | 0.34741 | 0.0 | 4.06 Other | | 0.01162 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120636 ave 120636 max 120636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120636 Ave neighs/atom = 60.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441339559391, Press = 1.66711811887067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8468.765 -8468.765 -8551.3665 -8551.3665 319.67636 319.67636 23772.48 23772.48 743.13512 743.13512 27000 -8473.159 -8473.159 -8552.7886 -8552.7886 308.1748 308.1748 23797.301 23797.301 -1579.8281 -1579.8281 Loop time of 8.39635 on 1 procs for 1000 steps with 2000 atoms Performance: 10.290 ns/day, 2.332 hours/ns, 119.099 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9127 | 7.9127 | 7.9127 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082374 | 0.082374 | 0.082374 | 0.0 | 0.98 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32978 | 0.32978 | 0.32978 | 0.0 | 3.93 Other | | 0.07142 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120684 ave 120684 max 120684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120684 Ave neighs/atom = 60.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.415973288907, Press = 2.47154446059001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8473.159 -8473.159 -8552.7886 -8552.7886 308.1748 308.1748 23797.301 23797.301 -1579.8281 -1579.8281 28000 -8471.0148 -8471.0148 -8553.0412 -8553.0412 317.45074 317.45074 23802.485 23802.485 -2112.2934 -2112.2934 Loop time of 8.51189 on 1 procs for 1000 steps with 2000 atoms Performance: 10.151 ns/day, 2.364 hours/ns, 117.483 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8988 | 7.8988 | 7.8988 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17245 | 0.17245 | 0.17245 | 0.0 | 2.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39915 | 0.39915 | 0.39915 | 0.0 | 4.69 Other | | 0.04148 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120446 ave 120446 max 120446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120446 Ave neighs/atom = 60.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.394658226104, Press = -3.85962808604339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8471.0148 -8471.0148 -8553.0412 -8553.0412 317.45074 317.45074 23802.485 23802.485 -2112.2934 -2112.2934 29000 -8470.2431 -8470.2431 -8551.2141 -8551.2141 313.3662 313.3662 23735.414 23735.414 3633.0031 3633.0031 Loop time of 8.25991 on 1 procs for 1000 steps with 2000 atoms Performance: 10.460 ns/day, 2.294 hours/ns, 121.067 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.835 | 7.835 | 7.835 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32998 | 0.32998 | 0.32998 | 0.0 | 4.00 Other | | 0.07189 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120552 ave 120552 max 120552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120552 Ave neighs/atom = 60.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.264541283154, Press = 1.38348256686353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8470.2431 -8470.2431 -8551.2141 -8551.2141 313.3662 313.3662 23735.414 23735.414 3633.0031 3633.0031 30000 -8472.2291 -8472.2291 -8551.7452 -8551.7452 307.73558 307.73558 23784.947 23784.947 -564.05521 -564.05521 Loop time of 8.59598 on 1 procs for 1000 steps with 2000 atoms Performance: 10.051 ns/day, 2.388 hours/ns, 116.333 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2736 | 8.2736 | 8.2736 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052623 | 0.052623 | 0.052623 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25807 | 0.25807 | 0.25807 | 0.0 | 3.00 Other | | 0.01166 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120800 ave 120800 max 120800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120800 Ave neighs/atom = 60.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.270994240995, Press = 2.03452717474181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8472.2291 -8472.2291 -8551.7452 -8551.7452 307.73558 307.73558 23784.947 23784.947 -564.05521 -564.05521 31000 -8467.3011 -8467.3011 -8548.4574 -8548.4574 314.08323 314.08323 23796.927 23796.927 -979.82631 -979.82631 Loop time of 8.71781 on 1 procs for 1000 steps with 2000 atoms Performance: 9.911 ns/day, 2.422 hours/ns, 114.708 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3029 | 8.3029 | 8.3029 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082703 | 0.082703 | 0.082703 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28038 | 0.28038 | 0.28038 | 0.0 | 3.22 Other | | 0.05184 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.344367844216, Press = -0.426866006057287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8467.3011 -8467.3011 -8548.4574 -8548.4574 314.08323 314.08323 23796.927 23796.927 -979.82631 -979.82631 32000 -8471.0151 -8471.0151 -8551.9541 -8551.9541 313.24239 313.24239 23757.485 23757.485 1713.902 1713.902 Loop time of 9.36685 on 1 procs for 1000 steps with 2000 atoms Performance: 9.224 ns/day, 2.602 hours/ns, 106.759 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8974 | 8.8974 | 8.8974 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083721 | 0.083721 | 0.083721 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.37296 | 0.37296 | 0.37296 | 0.0 | 3.98 Other | | 0.01274 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120652 ave 120652 max 120652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120652 Ave neighs/atom = 60.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338859350153, Press = 0.234139892599263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8471.0151 -8471.0151 -8551.9541 -8551.9541 313.24239 313.24239 23757.485 23757.485 1713.902 1713.902 33000 -8471.0932 -8471.0932 -8552.5802 -8552.5802 315.36294 315.36294 23783.132 23783.132 -426.03219 -426.03219 Loop time of 9.80605 on 1 procs for 1000 steps with 2000 atoms Performance: 8.811 ns/day, 2.724 hours/ns, 101.978 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4048 | 9.4048 | 9.4048 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054347 | 0.054347 | 0.054347 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33455 | 0.33455 | 0.33455 | 0.0 | 3.41 Other | | 0.01236 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120666 ave 120666 max 120666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120666 Ave neighs/atom = 60.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.288164566443, Press = 2.31337695864456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8471.0932 -8471.0932 -8552.5802 -8552.5802 315.36294 315.36294 23783.132 23783.132 -426.03219 -426.03219 34000 -8468.5201 -8468.5201 -8551.2601 -8551.2601 320.21229 320.21229 23815.157 23815.157 -2776.0919 -2776.0919 Loop time of 8.82866 on 1 procs for 1000 steps with 2000 atoms Performance: 9.786 ns/day, 2.452 hours/ns, 113.268 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.245 | 8.245 | 8.245 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12256 | 0.12256 | 0.12256 | 0.0 | 1.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40931 | 0.40931 | 0.40931 | 0.0 | 4.64 Other | | 0.05178 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120634 ave 120634 max 120634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120634 Ave neighs/atom = 60.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.21610495715, Press = -0.965515658255323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8468.5201 -8468.5201 -8551.2601 -8551.2601 320.21229 320.21229 23815.157 23815.157 -2776.0919 -2776.0919 35000 -8473.781 -8473.781 -8555.0799 -8555.0799 314.63493 314.63493 23745.065 23745.065 2308.1236 2308.1236 Loop time of 9.37562 on 1 procs for 1000 steps with 2000 atoms Performance: 9.215 ns/day, 2.604 hours/ns, 106.660 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0219 | 9.0219 | 9.0219 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28959 | 0.28959 | 0.28959 | 0.0 | 3.09 Other | | 0.04176 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120424 ave 120424 max 120424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120424 Ave neighs/atom = 60.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.189873780611, Press = -1.54118162268433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8473.781 -8473.781 -8555.0799 -8555.0799 314.63493 314.63493 23745.065 23745.065 2308.1236 2308.1236 36000 -8469.9835 -8469.9835 -8551.925 -8551.925 317.12233 317.12233 23740.585 23740.585 3119.9581 3119.9581 Loop time of 8.73596 on 1 procs for 1000 steps with 2000 atoms Performance: 9.890 ns/day, 2.427 hours/ns, 114.469 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2336 | 8.2336 | 8.2336 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2024 | 0.2024 | 0.2024 | 0.0 | 2.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20833 | 0.20833 | 0.20833 | 0.0 | 2.38 Other | | 0.09162 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120768 ave 120768 max 120768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120768 Ave neighs/atom = 60.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.213379161842, Press = 3.56991472682382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8469.9835 -8469.9835 -8551.925 -8551.925 317.12233 317.12233 23740.585 23740.585 3119.9581 3119.9581 37000 -8470.6849 -8470.6849 -8555.2585 -8555.2585 327.30874 327.30874 23802.541 23802.541 -2277.0755 -2277.0755 Loop time of 9.42489 on 1 procs for 1000 steps with 2000 atoms Performance: 9.167 ns/day, 2.618 hours/ns, 106.102 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8207 | 8.8207 | 8.8207 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083207 | 0.083207 | 0.083207 | 0.0 | 0.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44653 | 0.44653 | 0.44653 | 0.0 | 4.74 Other | | 0.07439 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120746 ave 120746 max 120746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120746 Ave neighs/atom = 60.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221710144522, Press = 0.596332884391501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8470.6849 -8470.6849 -8555.2585 -8555.2585 327.30874 327.30874 23802.541 23802.541 -2277.0755 -2277.0755 38000 -8471.3502 -8471.3502 -8553.841 -8553.841 319.24797 319.24797 23775.122 23775.122 159.05274 159.05274 Loop time of 8.81592 on 1 procs for 1000 steps with 2000 atoms Performance: 9.800 ns/day, 2.449 hours/ns, 113.431 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0989 | 8.0989 | 8.0989 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15253 | 0.15253 | 0.15253 | 0.0 | 1.73 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.52264 | 0.52264 | 0.52264 | 0.0 | 5.93 Other | | 0.04175 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120574 ave 120574 max 120574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120574 Ave neighs/atom = 60.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.319298336087, Press = -0.490968632647482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8471.3502 -8471.3502 -8553.841 -8553.841 319.24797 319.24797 23775.122 23775.122 159.05274 159.05274 39000 -8473.5173 -8473.5173 -8554.7216 -8554.7216 314.26908 314.26908 23753.522 23753.522 1615.5417 1615.5417 Loop time of 9.12943 on 1 procs for 1000 steps with 2000 atoms Performance: 9.464 ns/day, 2.536 hours/ns, 109.536 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6317 | 8.6317 | 8.6317 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054348 | 0.054348 | 0.054348 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34138 | 0.34138 | 0.34138 | 0.0 | 3.74 Other | | 0.1019 | | | 1.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120660 ave 120660 max 120660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120660 Ave neighs/atom = 60.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.323400349805, Press = 1.05667481605098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8473.5173 -8473.5173 -8554.7216 -8554.7216 314.26908 314.26908 23753.522 23753.522 1615.5417 1615.5417 40000 -8469.38 -8469.38 -8549.882 -8549.882 311.55087 311.55087 23804.219 23804.219 -1712.1149 -1712.1149 Loop time of 9.37152 on 1 procs for 1000 steps with 2000 atoms Performance: 9.219 ns/day, 2.603 hours/ns, 106.706 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7527 | 8.7527 | 8.7527 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083865 | 0.083865 | 0.083865 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40683 | 0.40683 | 0.40683 | 0.0 | 4.34 Other | | 0.1281 | | | 1.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120646 ave 120646 max 120646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120646 Ave neighs/atom = 60.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.315024446352, Press = 1.88079873362983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8469.38 -8469.38 -8549.882 -8549.882 311.55087 311.55087 23804.219 23804.219 -1712.1149 -1712.1149 41000 -8472.5288 -8472.5288 -8551.2634 -8551.2634 304.71088 304.71088 23810.239 23810.239 -2535.193 -2535.193 Loop time of 9.36469 on 1 procs for 1000 steps with 2000 atoms Performance: 9.226 ns/day, 2.601 hours/ns, 106.784 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9111 | 8.9111 | 8.9111 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082162 | 0.082162 | 0.082162 | 0.0 | 0.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32965 | 0.32965 | 0.32965 | 0.0 | 3.52 Other | | 0.0417 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120644 ave 120644 max 120644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120644 Ave neighs/atom = 60.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277558600184, Press = -3.04364414302077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8472.5288 -8472.5288 -8551.2634 -8551.2634 304.71088 304.71088 23810.239 23810.239 -2535.193 -2535.193 42000 -8469.0926 -8469.0926 -8552.8962 -8552.8962 324.32858 324.32858 23746.141 23746.141 2551.2615 2551.2615 Loop time of 9.24938 on 1 procs for 1000 steps with 2000 atoms Performance: 9.341 ns/day, 2.569 hours/ns, 108.115 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6582 | 8.6582 | 8.6582 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052041 | 0.052041 | 0.052041 | 0.0 | 0.56 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.49759 | 0.49759 | 0.49759 | 0.0 | 5.38 Other | | 0.04145 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120562 ave 120562 max 120562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120562 Ave neighs/atom = 60.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.276338067739, Press = 0.639075532832057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8469.0926 -8469.0926 -8552.8962 -8552.8962 324.32858 324.32858 23746.141 23746.141 2551.2615 2551.2615 43000 -8468.528 -8468.528 -8550.188 -8550.188 316.03282 316.03282 23787.051 23787.051 -250.02135 -250.02135 Loop time of 9.33201 on 1 procs for 1000 steps with 2000 atoms Performance: 9.258 ns/day, 2.592 hours/ns, 107.158 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5401 | 8.5401 | 8.5401 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15226 | 0.15226 | 0.15226 | 0.0 | 1.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.55799 | 0.55799 | 0.55799 | 0.0 | 5.98 Other | | 0.0816 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120720 ave 120720 max 120720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120720 Ave neighs/atom = 60.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.272308764183, Press = 2.3594197044065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8468.528 -8468.528 -8550.188 -8550.188 316.03282 316.03282 23787.051 23787.051 -250.02135 -250.02135 44000 -8471.513 -8471.513 -8550.2223 -8550.2223 304.61303 304.61303 23808.078 23808.078 -2267.2258 -2267.2258 Loop time of 9.29752 on 1 procs for 1000 steps with 2000 atoms Performance: 9.293 ns/day, 2.583 hours/ns, 107.556 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8544 | 8.8544 | 8.8544 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 1.64 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.20919 | 0.20919 | 0.20919 | 0.0 | 2.25 Other | | 0.08159 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120684 ave 120684 max 120684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120684 Ave neighs/atom = 60.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23778.754271099 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0