# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855312585830688*${_u_distance} variable latticeconst_converted equal 2.855312585830688*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531258583069 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00030899 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_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 23278.8208966776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*1*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8208966776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8208966776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 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 23278.821 23278.821 3001.2304 3001.2304 1000 -7892.469 -7892.469 -7951.9353 -7951.9353 230.14064 230.14064 23408.557 23408.557 -2351.2475 -2351.2475 Loop time of 40.9174 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.366 hours/ns, 24.440 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.334 | 40.334 | 40.334 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.41115 | 0.41115 | 0.41115 | 0.0 | 1.00 Other | | 0.01415 | | | 0.03 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: 456000 ave 456000 max 456000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456000 Ave neighs/atom = 228 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7892.469 -7892.469 -7951.9353 -7951.9353 230.14064 230.14064 23408.557 23408.557 -2351.2475 -2351.2475 2000 -7891.7962 -7891.7962 -7956.7704 -7956.7704 251.45685 251.45685 23357.377 23357.377 623.31811 623.31811 Loop time of 42.0778 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.688 hours/ns, 23.766 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.448 | 41.448 | 41.448 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38791 | 0.38791 | 0.38791 | 0.0 | 0.92 Other | | 0.08417 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434256 ave 434256 max 434256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434256 Ave neighs/atom = 217.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7891.7962 -7891.7962 -7956.7704 -7956.7704 251.45685 251.45685 23357.377 23357.377 623.31811 623.31811 3000 -7893.2622 -7893.2622 -7955.3323 -7955.3323 240.21765 240.21765 23402.641 23402.641 -2388.4061 -2388.4061 Loop time of 42.1836 on 1 procs for 1000 steps with 2000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.706 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.652 | 41.652 | 41.652 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16879 | 0.16879 | 0.16879 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28834 | 0.28834 | 0.28834 | 0.0 | 0.68 Other | | 0.07451 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437624 ave 437624 max 437624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437624 Ave neighs/atom = 218.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7893.2622 -7893.2622 -7955.3323 -7955.3323 240.21765 240.21765 23402.641 23402.641 -2388.4061 -2388.4061 4000 -7891.1324 -7891.1324 -7957.7234 -7957.7234 257.71387 257.71387 23370.421 23370.421 193.82204 193.82204 Loop time of 40.8904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.358 hours/ns, 24.456 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.492 | 40.492 | 40.492 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14042 | 0.14042 | 0.14042 | 0.0 | 0.34 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.21322 | 0.21322 | 0.21322 | 0.0 | 0.52 Other | | 0.04449 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434476 ave 434476 max 434476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434476 Ave neighs/atom = 217.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7891.1324 -7891.1324 -7957.7234 -7957.7234 257.71387 257.71387 23370.421 23370.421 193.82204 193.82204 5000 -7893.6387 -7893.6387 -7958.6168 -7958.6168 251.47212 251.47212 23357.279 23357.279 952.21505 952.21505 Loop time of 40.1674 on 1 procs for 1000 steps with 2000 atoms Performance: 2.151 ns/day, 11.158 hours/ns, 24.896 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.643 | 39.643 | 39.643 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090017 | 0.090017 | 0.090017 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36993 | 0.36993 | 0.36993 | 0.0 | 0.92 Other | | 0.06465 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436800 ave 436800 max 436800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436800 Ave neighs/atom = 218.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.104951672009, Press = -382.461567817337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7893.6387 -7893.6387 -7958.6168 -7958.6168 251.47212 251.47212 23357.279 23357.279 952.21505 952.21505 6000 -7890.6333 -7890.6333 -7957.8436 -7957.8436 260.11074 260.11074 23372.286 23372.286 -247.40866 -247.40866 Loop time of 39.5837 on 1 procs for 1000 steps with 2000 atoms Performance: 2.183 ns/day, 10.995 hours/ns, 25.263 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.128 | 39.128 | 39.128 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29253 | 0.29253 | 0.29253 | 0.0 | 0.74 Other | | 0.01406 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437874 ave 437874 max 437874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437874 Ave neighs/atom = 218.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.633917072795, Press = -2.50435443766859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7890.6333 -7890.6333 -7957.8436 -7957.8436 260.11074 260.11074 23372.286 23372.286 -247.40866 -247.40866 7000 -7891.9419 -7891.9419 -7958.1105 -7958.1105 256.07934 256.07934 23372.314 23372.314 -189.12409 -189.12409 Loop time of 37.6431 on 1 procs for 1000 steps with 2000 atoms Performance: 2.295 ns/day, 10.456 hours/ns, 26.565 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.206 | 37.206 | 37.206 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30392 | 0.30392 | 0.30392 | 0.0 | 0.81 Other | | 0.01444 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436614 ave 436614 max 436614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436614 Ave neighs/atom = 218.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993371155327, Press = -26.0580849167184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7891.9419 -7891.9419 -7958.1105 -7958.1105 256.07934 256.07934 23372.314 23372.314 -189.12409 -189.12409 8000 -7893.1728 -7893.1728 -7958.3556 -7958.3556 252.26422 252.26422 23360.004 23360.004 601.97473 601.97473 Loop time of 38.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.559 hours/ns, 26.307 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.626 | 37.626 | 37.626 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13856 | 0.13856 | 0.13856 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19327 | 0.19327 | 0.19327 | 0.0 | 0.51 Other | | 0.05422 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436742 ave 436742 max 436742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436742 Ave neighs/atom = 218.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.081528236564, Press = 3.59283909356793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7893.1728 -7893.1728 -7958.3556 -7958.3556 252.26422 252.26422 23360.004 23360.004 601.97473 601.97473 9000 -7889.0089 -7889.0089 -7955.7258 -7955.7258 258.20153 258.20153 23389.633 23389.633 -995.67204 -995.67204 Loop time of 36.7759 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.216 hours/ns, 27.192 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.375 | 36.375 | 36.375 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068725 | 0.068725 | 0.068725 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29837 | 0.29837 | 0.29837 | 0.0 | 0.81 Other | | 0.03413 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437498 ave 437498 max 437498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437498 Ave neighs/atom = 218.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.473463297679, Press = -16.0148259852806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7889.0089 -7889.0089 -7955.7258 -7955.7258 258.20153 258.20153 23389.633 23389.633 -995.67204 -995.67204 10000 -7892.3755 -7892.3755 -7958.5027 -7958.5027 255.91929 255.91929 23316.192 23316.192 3991.2237 3991.2237 Loop time of 32.2691 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.964 hours/ns, 30.989 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.964 | 31.964 | 31.964 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098579 | 0.098579 | 0.098579 | 0.0 | 0.31 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.60 Other | | 0.01383 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435672 ave 435672 max 435672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435672 Ave neighs/atom = 217.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.650138918312, Press = -3.39920885998447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7892.3755 -7892.3755 -7958.5027 -7958.5027 255.91929 255.91929 23316.192 23316.192 3991.2237 3991.2237 11000 -7891.5956 -7891.5956 -7956.2658 -7956.2658 250.28034 250.28034 23391.084 23391.084 -1777.2098 -1777.2098 Loop time of 34.441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.567 hours/ns, 29.035 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.948 | 33.948 | 33.948 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14076 | 0.14076 | 0.14076 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27722 | 0.27722 | 0.27722 | 0.0 | 0.80 Other | | 0.07496 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440856 ave 440856 max 440856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440856 Ave neighs/atom = 220.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.776902880783, Press = 0.220296705416201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7891.5956 -7891.5956 -7956.2658 -7956.2658 250.28034 250.28034 23391.084 23391.084 -1777.2098 -1777.2098 12000 -7893.8984 -7893.8984 -7958.1476 -7958.1476 248.65124 248.65124 23373.761 23373.761 -399.87193 -399.87193 Loop time of 33.6629 on 1 procs for 1000 steps with 2000 atoms Performance: 2.567 ns/day, 9.351 hours/ns, 29.706 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.151 | 33.151 | 33.151 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 1.12 Other | | 0.01443 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435130 ave 435130 max 435130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435130 Ave neighs/atom = 217.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.605848394696, Press = -4.30122816865171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7893.8984 -7893.8984 -7958.1476 -7958.1476 248.65124 248.65124 23373.761 23373.761 -399.87193 -399.87193 13000 -7889.1985 -7889.1985 -7956.1235 -7956.1235 259.00651 259.00651 23368.987 23368.987 290.74388 290.74388 Loop time of 30.6626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.613 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.336 | 30.336 | 30.336 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19358 | 0.19358 | 0.19358 | 0.0 | 0.63 Other | | 0.01397 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436330 ave 436330 max 436330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436330 Ave neighs/atom = 218.165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.702742019615, Press = -6.22067955062088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7889.1985 -7889.1985 -7956.1235 -7956.1235 259.00651 259.00651 23368.987 23368.987 290.74388 290.74388 14000 -7893.0036 -7893.0036 -7958.572 -7958.572 253.7564 253.7564 23346.206 23346.206 1437.5682 1437.5682 Loop time of 30.2071 on 1 procs for 1000 steps with 2000 atoms Performance: 2.860 ns/day, 8.391 hours/ns, 33.105 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.839 | 29.839 | 29.839 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062143 | 0.062143 | 0.062143 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28142 | 0.28142 | 0.28142 | 0.0 | 0.93 Other | | 0.02468 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437030 ave 437030 max 437030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437030 Ave neighs/atom = 218.515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.834903574077, Press = 0.99918046904984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7893.0036 -7893.0036 -7958.572 -7958.572 253.7564 253.7564 23346.206 23346.206 1437.5682 1437.5682 15000 -7889.4524 -7889.4524 -7954.1098 -7954.1098 250.23077 250.23077 23414.637 23414.637 -2949.4971 -2949.4971 Loop time of 30.1483 on 1 procs for 1000 steps with 2000 atoms Performance: 2.866 ns/day, 8.375 hours/ns, 33.169 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.774 | 29.774 | 29.774 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057986 | 0.057986 | 0.057986 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28229 | 0.28229 | 0.28229 | 0.0 | 0.94 Other | | 0.03405 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5596 ave 5596 max 5596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438680 ave 438680 max 438680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438680 Ave neighs/atom = 219.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.88753394234, Press = -2.8999577776997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7889.4524 -7889.4524 -7954.1098 -7954.1098 250.23077 250.23077 23414.637 23414.637 -2949.4971 -2949.4971 16000 -7892.7876 -7892.7876 -7959.8191 -7959.8191 259.41854 259.41854 23334.063 23334.063 2158.0973 2158.0973 Loop time of 35.6995 on 1 procs for 1000 steps with 2000 atoms Performance: 2.420 ns/day, 9.917 hours/ns, 28.012 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.16 | 35.16 | 35.16 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097975 | 0.097975 | 0.097975 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35791 | 0.35791 | 0.35791 | 0.0 | 1.00 Other | | 0.08377 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433912 ave 433912 max 433912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433912 Ave neighs/atom = 216.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.926425176698, Press = -5.57598706795849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7892.7876 -7892.7876 -7959.8191 -7959.8191 259.41854 259.41854 23334.063 23334.063 2158.0973 2158.0973 17000 -7889.5523 -7889.5523 -7955.503 -7955.503 255.23612 255.23612 23390.633 23390.633 -1531.6918 -1531.6918 Loop time of 34.7595 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.655 hours/ns, 28.769 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.287 | 34.287 | 34.287 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05775 | 0.05775 | 0.05775 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3705 | 0.3705 | 0.3705 | 0.0 | 1.07 Other | | 0.04373 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439214 ave 439214 max 439214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439214 Ave neighs/atom = 219.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.96853484592, Press = -1.29855330763314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7889.5523 -7889.5523 -7955.503 -7955.503 255.23612 255.23612 23390.633 23390.633 -1531.6918 -1531.6918 18000 -7892.7037 -7892.7037 -7958.603 -7958.603 255.03713 255.03713 23356.49 23356.49 1071.3026 1071.3026 Loop time of 32.634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.648 ns/day, 9.065 hours/ns, 30.643 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.091 | 32.091 | 32.091 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098793 | 0.098793 | 0.098793 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.36019 | 0.36019 | 0.36019 | 0.0 | 1.10 Other | | 0.0843 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614 ave 5614 max 5614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435488 ave 435488 max 435488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435488 Ave neighs/atom = 217.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.057086086665, Press = -4.49423340997189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7892.7037 -7892.7037 -7958.603 -7958.603 255.03713 255.03713 23356.49 23356.49 1071.3026 1071.3026 19000 -7887.8568 -7887.8568 -7956.8785 -7956.8785 267.12109 267.12109 23353.429 23353.429 1661.9456 1661.9456 Loop time of 30.8982 on 1 procs for 1000 steps with 2000 atoms Performance: 2.796 ns/day, 8.583 hours/ns, 32.364 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.623 | 30.623 | 30.623 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037765 | 0.037765 | 0.037765 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20375 | 0.20375 | 0.20375 | 0.0 | 0.66 Other | | 0.03363 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437418 ave 437418 max 437418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437418 Ave neighs/atom = 218.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.108957212926, Press = 2.53268412990933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7887.8568 -7887.8568 -7956.8785 -7956.8785 267.12109 267.12109 23353.429 23353.429 1661.9456 1661.9456 20000 -7892.2751 -7892.2751 -7957.1224 -7957.1224 250.96557 250.96557 23421.286 23421.286 -3595.0393 -3595.0393 Loop time of 31.4288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.749 ns/day, 8.730 hours/ns, 31.818 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.962 | 30.962 | 30.962 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18095 | 0.18095 | 0.18095 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25209 | 0.25209 | 0.25209 | 0.0 | 0.80 Other | | 0.03375 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655 ave 5655 max 5655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438046 ave 438046 max 438046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438046 Ave neighs/atom = 219.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.071572417232, Press = -6.9829835730133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7892.2751 -7892.2751 -7957.1224 -7957.1224 250.96557 250.96557 23421.286 23421.286 -3595.0393 -3595.0393 21000 -7894.5532 -7894.5532 -7958.5784 -7958.5784 247.78424 247.78424 23340.147 23340.147 2062.8751 2062.8751 Loop time of 31.3277 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.921 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.974 | 30.974 | 30.974 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09807 | 0.09807 | 0.09807 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.71 Other | | 0.03381 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433238 ave 433238 max 433238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433238 Ave neighs/atom = 216.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.981654194998, Press = -0.890038376135679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7894.5532 -7894.5532 -7958.5784 -7958.5784 247.78424 247.78424 23340.147 23340.147 2062.8751 2062.8751 22000 -7892.4014 -7892.4014 -7957.3452 -7957.3452 251.33942 251.33942 23396.731 23396.731 -1988.9321 -1988.9321 Loop time of 32.0269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.224 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.643 | 31.643 | 31.643 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077581 | 0.077581 | 0.077581 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29241 | 0.29241 | 0.29241 | 0.0 | 0.91 Other | | 0.01403 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439082 ave 439082 max 439082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439082 Ave neighs/atom = 219.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.960929022354, Press = -2.09092287623597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7892.4014 -7892.4014 -7957.3452 -7957.3452 251.33942 251.33942 23396.731 23396.731 -1988.9321 -1988.9321 23000 -7895.1043 -7895.1043 -7959.4808 -7959.4808 249.14375 249.14375 23345.478 23345.478 1578.9124 1578.9124 Loop time of 31.9987 on 1 procs for 1000 steps with 2000 atoms Performance: 2.700 ns/day, 8.889 hours/ns, 31.251 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.607 | 31.607 | 31.607 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12865 | 0.12865 | 0.12865 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24971 | 0.24971 | 0.24971 | 0.0 | 0.78 Other | | 0.01362 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434932 ave 434932 max 434932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434932 Ave neighs/atom = 217.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.959634439089, Press = -1.44839685927452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7895.1043 -7895.1043 -7959.4808 -7959.4808 249.14375 249.14375 23345.478 23345.478 1578.9124 1578.9124 24000 -7891.9013 -7891.9013 -7957.3276 -7957.3276 253.20665 253.20665 23382.529 23382.529 -635.53304 -635.53304 Loop time of 31.0382 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.622 hours/ns, 32.218 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.596 | 30.596 | 30.596 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25111 | 0.25111 | 0.25111 | 0.0 | 0.81 Other | | 0.07361 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438548 ave 438548 max 438548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438548 Ave neighs/atom = 219.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.83696047301, Press = 0.615931468019834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7891.9013 -7891.9013 -7957.3276 -7957.3276 253.20665 253.20665 23382.529 23382.529 -635.53304 -635.53304 25000 -7893.6754 -7893.6754 -7959.5186 -7959.5186 254.82003 254.82003 23379.099 23379.099 -681.7299 -681.7299 Loop time of 29.2428 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.123 hours/ns, 34.196 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.879 | 28.879 | 28.879 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13484 | 0.13484 | 0.13484 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21476 | 0.21476 | 0.21476 | 0.0 | 0.73 Other | | 0.01408 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436024 ave 436024 max 436024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436024 Ave neighs/atom = 218.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.692685166479, Press = -6.17961762671979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7893.6754 -7893.6754 -7959.5186 -7959.5186 254.82003 254.82003 23379.099 23379.099 -681.7299 -681.7299 26000 -7894.2902 -7894.2902 -7959.0066 -7959.0066 250.45905 250.45905 23331.78 23331.78 2661.8757 2661.8757 Loop time of 29.3089 on 1 procs for 1000 steps with 2000 atoms Performance: 2.948 ns/day, 8.141 hours/ns, 34.119 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.829 | 28.829 | 28.829 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15667 | 0.15667 | 0.15667 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30968 | 0.30968 | 0.30968 | 0.0 | 1.06 Other | | 0.01384 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436228 ave 436228 max 436228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436228 Ave neighs/atom = 218.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.664934581551, Press = 2.142940951172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7894.2902 -7894.2902 -7959.0066 -7959.0066 250.45905 250.45905 23331.78 23331.78 2661.8757 2661.8757 27000 -7891.0657 -7891.0657 -7956.5257 -7956.5257 253.33691 253.33691 23388.577 23388.577 -1229.2 -1229.2 Loop time of 28.4553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.036 ns/day, 7.904 hours/ns, 35.143 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.192 | 28.192 | 28.192 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037616 | 0.037616 | 0.037616 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2115 | 0.2115 | 0.2115 | 0.0 | 0.74 Other | | 0.01411 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5631 ave 5631 max 5631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439628 ave 439628 max 439628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439628 Ave neighs/atom = 219.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.599939690769, Press = -1.78243203569406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7891.0657 -7891.0657 -7956.5257 -7956.5257 253.33691 253.33691 23388.577 23388.577 -1229.2 -1229.2 28000 -7894.6504 -7894.6504 -7960.3254 -7960.3254 254.16896 254.16896 23364.113 23364.113 614.45668 614.45668 Loop time of 26.9676 on 1 procs for 1000 steps with 2000 atoms Performance: 3.204 ns/day, 7.491 hours/ns, 37.082 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.524 | 26.524 | 26.524 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097537 | 0.097537 | 0.097537 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.33241 | 0.33241 | 0.33241 | 0.0 | 1.23 Other | | 0.01388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597 ave 5597 max 5597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435556 ave 435556 max 435556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435556 Ave neighs/atom = 217.778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.495419661702, Press = -0.267770893325527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7894.6504 -7894.6504 -7960.3254 -7960.3254 254.16896 254.16896 23364.113 23364.113 614.45668 614.45668 29000 -7891.2179 -7891.2179 -7958.1078 -7958.1078 258.87064 258.87064 23390.651 23390.651 -1456.1785 -1456.1785 Loop time of 24.5198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.811 hours/ns, 40.783 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.235 | 24.235 | 24.235 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13811 | 0.13811 | 0.13811 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13291 | 0.13291 | 0.13291 | 0.0 | 0.54 Other | | 0.01387 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437502 ave 437502 max 437502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437502 Ave neighs/atom = 218.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.411295751316, Press = -1.83560418044628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7891.2179 -7891.2179 -7958.1078 -7958.1078 258.87064 258.87064 23390.651 23390.651 -1456.1785 -1456.1785 30000 -7893.1827 -7893.1827 -7958.7053 -7958.7053 253.57927 253.57927 23321.86 23321.86 3402.4586 3402.4586 Loop time of 24.9671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.053 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.519 | 24.519 | 24.519 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29345 | 0.29345 | 0.29345 | 0.0 | 1.18 Other | | 0.04392 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584 ave 5584 max 5584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435378 ave 435378 max 435378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435378 Ave neighs/atom = 217.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.375729088782, Press = -0.740596867863006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7893.1827 -7893.1827 -7958.7053 -7958.7053 253.57927 253.57927 23321.86 23321.86 3402.4586 3402.4586 31000 -7892.6806 -7892.6806 -7957.5138 -7957.5138 250.9109 250.9109 23404.116 23404.116 -2435.8902 -2435.8902 Loop time of 23.5074 on 1 procs for 1000 steps with 2000 atoms Performance: 3.675 ns/day, 6.530 hours/ns, 42.540 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.138 | 23.138 | 23.138 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23739 | 0.23739 | 0.23739 | 0.0 | 1.01 Other | | 0.01406 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440552 ave 440552 max 440552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440552 Ave neighs/atom = 220.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.437910703961, Press = 0.372137953209793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7892.6806 -7892.6806 -7957.5138 -7957.5138 250.9109 250.9109 23404.116 23404.116 -2435.8902 -2435.8902 32000 -7889.6241 -7889.6241 -7956.177 -7956.177 257.56653 257.56653 23376.885 23376.885 -437.32459 -437.32459 Loop time of 22.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.892 ns/day, 6.166 hours/ns, 45.051 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.915 | 21.915 | 21.915 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077461 | 0.077461 | 0.077461 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19116 | 0.19116 | 0.19116 | 0.0 | 0.86 Other | | 0.01363 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5566 ave 5566 max 5566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434494 ave 434494 max 434494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434494 Ave neighs/atom = 217.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.484070237566, Press = -1.25313248974368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7889.6241 -7889.6241 -7956.177 -7956.177 257.56653 257.56653 23376.885 23376.885 -437.32459 -437.32459 33000 -7893.621 -7893.621 -7958.2699 -7958.2699 250.19789 250.19789 23383.156 23383.156 -625.3444 -625.3444 Loop time of 22.205 on 1 procs for 1000 steps with 2000 atoms Performance: 3.891 ns/day, 6.168 hours/ns, 45.035 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.9 | 21.9 | 21.9 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17283 | 0.17283 | 0.17283 | 0.0 | 0.78 Other | | 0.01363 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436474 ave 436474 max 436474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436474 Ave neighs/atom = 218.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.485002238544, Press = -0.619148319220887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7893.621 -7893.621 -7958.2699 -7958.2699 250.19789 250.19789 23383.156 23383.156 -625.3444 -625.3444 34000 -7891.2595 -7891.2595 -7957.1607 -7957.1607 255.04445 255.04445 23353.782 23353.782 1576.5738 1576.5738 Loop time of 22.222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.888 ns/day, 6.173 hours/ns, 45.001 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.958 | 21.958 | 21.958 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077318 | 0.077318 | 0.077318 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17266 | 0.17266 | 0.17266 | 0.0 | 0.78 Other | | 0.01362 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436078 ave 436078 max 436078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436078 Ave neighs/atom = 218.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.438617415747, Press = -1.31553301340471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7891.2595 -7891.2595 -7957.1607 -7957.1607 255.04445 255.04445 23353.782 23353.782 1576.5738 1576.5738 35000 -7895.9228 -7895.9228 -7959.1868 -7959.1868 244.8382 244.8382 23374.481 23374.481 -344.85602 -344.85602 Loop time of 22.2495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.883 ns/day, 6.180 hours/ns, 44.945 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.871 | 21.871 | 21.871 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098045 | 0.098045 | 0.098045 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23311 | 0.23311 | 0.23311 | 0.0 | 1.05 Other | | 0.04764 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438022 ave 438022 max 438022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438022 Ave neighs/atom = 219.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.370606198125, Press = -0.188162958104731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7895.9228 -7895.9228 -7959.1868 -7959.1868 244.8382 244.8382 23374.481 23374.481 -344.85602 -344.85602 36000 -7890.5927 -7890.5927 -7956.6718 -7956.6718 255.73283 255.73283 23382.78 23382.78 -490.58547 -490.58547 Loop time of 20.4767 on 1 procs for 1000 steps with 2000 atoms Performance: 4.219 ns/day, 5.688 hours/ns, 48.836 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.129 | 20.129 | 20.129 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21199 | 0.21199 | 0.21199 | 0.0 | 1.04 Other | | 0.0137 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597 ave 5597 max 5597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436514 ave 436514 max 436514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436514 Ave neighs/atom = 218.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.335137719739, Press = -2.10313343982834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7890.5927 -7890.5927 -7956.6718 -7956.6718 255.73283 255.73283 23382.78 23382.78 -490.58547 -490.58547 37000 -7894.3869 -7894.3869 -7957.3312 -7957.3312 243.60088 243.60088 23364.354 23364.354 742.12245 742.12245 Loop time of 20.5539 on 1 procs for 1000 steps with 2000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.652 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.309 | 20.309 | 20.309 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057994 | 0.057994 | 0.057994 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.74 Other | | 0.03414 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436158 ave 436158 max 436158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436158 Ave neighs/atom = 218.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.318360390587, Press = 1.18863672037946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7894.3869 -7894.3869 -7957.3312 -7957.3312 243.60088 243.60088 23364.354 23364.354 742.12245 742.12245 38000 -7890.6213 -7890.6213 -7956.8297 -7956.8297 256.23338 256.23338 23403.631 23403.631 -1913.0598 -1913.0598 Loop time of 21.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.383 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.355 | 21.355 | 21.355 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037882 | 0.037882 | 0.037882 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.61 Other | | 0.03418 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437408 ave 437408 max 437408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437408 Ave neighs/atom = 218.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.331511448664, Press = -2.49166899951034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7890.6213 -7890.6213 -7956.8297 -7956.8297 256.23338 256.23338 23403.631 23403.631 -1913.0598 -1913.0598 39000 -7893.1982 -7893.1982 -7957.0612 -7957.0612 247.15631 247.15631 23348.968 23348.968 1684.9739 1684.9739 Loop time of 20.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 4.260 ns/day, 5.633 hours/ns, 49.309 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.076 | 20.076 | 20.076 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0383 | 0.0383 | 0.0383 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.75 Other | | 0.01402 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597 ave 5597 max 5597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434862 ave 434862 max 434862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434862 Ave neighs/atom = 217.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.387236409434, Press = -0.460466115111605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7893.1982 -7893.1982 -7957.0612 -7957.0612 247.15631 247.15631 23348.968 23348.968 1684.9739 1684.9739 40000 -7889.5843 -7889.5843 -7956.0071 -7956.0071 257.06316 257.06316 23383.889 23383.889 -641.87681 -641.87681 Loop time of 22.8013 on 1 procs for 1000 steps with 2000 atoms Performance: 3.789 ns/day, 6.334 hours/ns, 43.857 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.611 | 22.611 | 22.611 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036939 | 0.036939 | 0.036939 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.089778 | 0.089778 | 0.089778 | 0.0 | 0.39 Other | | 0.0635 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5664 ave 5664 max 5664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438432 ave 438432 max 438432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438432 Ave neighs/atom = 219.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.40708963591, Press = -1.27418721434244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7889.5843 -7889.5843 -7956.0071 -7956.0071 257.06316 257.06316 23383.889 23383.889 -641.87681 -641.87681 41000 -7893.2374 -7893.2374 -7958.7886 -7958.7886 253.69004 253.69004 23372.884 23372.884 63.812566 63.812566 Loop time of 21.6377 on 1 procs for 1000 steps with 2000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.216 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.431 | 21.431 | 21.431 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03693 | 0.03693 | 0.03693 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13664 | 0.13664 | 0.13664 | 0.0 | 0.63 Other | | 0.03313 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435696 ave 435696 max 435696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435696 Ave neighs/atom = 217.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450731116992, Press = -0.786813890641543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7893.2374 -7893.2374 -7958.7886 -7958.7886 253.69004 253.69004 23372.884 23372.884 63.812566 63.812566 42000 -7894.9704 -7894.9704 -7957.0596 -7957.0596 240.29155 240.29155 23380.765 23380.765 -622.19064 -622.19064 Loop time of 19.9863 on 1 procs for 1000 steps with 2000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.034 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.576 | 19.576 | 19.576 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096825 | 0.096825 | 0.096825 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30014 | 0.30014 | 0.30014 | 0.0 | 1.50 Other | | 0.01333 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436522 ave 436522 max 436522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436522 Ave neighs/atom = 218.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.452057123272, Press = 0.332336890877151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7894.9704 -7894.9704 -7957.0596 -7957.0596 240.29155 240.29155 23380.765 23380.765 -622.19064 -622.19064 43000 -7892.6869 -7892.6869 -7957.562 -7957.562 251.07335 251.07335 23358.875 23358.875 1149.7135 1149.7135 Loop time of 21.9181 on 1 procs for 1000 steps with 2000 atoms Performance: 3.942 ns/day, 6.088 hours/ns, 45.624 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.595 | 21.595 | 21.595 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066976 | 0.066976 | 0.066976 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20105 | 0.20105 | 0.20105 | 0.0 | 0.92 Other | | 0.05483 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5595 ave 5595 max 5595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436012 ave 436012 max 436012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436012 Ave neighs/atom = 218.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450890915835, Press = -1.8504244451978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7892.6869 -7892.6869 -7957.562 -7957.562 251.07335 251.07335 23358.875 23358.875 1149.7135 1149.7135 44000 -7890.0921 -7890.0921 -7957.4274 -7957.4274 260.59477 260.59477 23361.823 23361.823 814.19589 814.19589 Loop time of 18.6641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.629 ns/day, 5.184 hours/ns, 53.579 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.386 | 18.386 | 18.386 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076775 | 0.076775 | 0.076775 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18828 | 0.18828 | 0.18828 | 0.0 | 1.01 Other | | 0.0133 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437506 ave 437506 max 437506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437506 Ave neighs/atom = 218.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.458104758219, Press = 0.542984889509271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7890.0921 -7890.0921 -7957.4274 -7957.4274 260.59477 260.59477 23361.823 23361.823 814.19589 814.19589 45000 -7893.6793 -7893.6793 -7959.7888 -7959.7888 255.85058 255.85058 23391.796 23391.796 -1357.2623 -1357.2623 Loop time of 16.7556 on 1 procs for 1000 steps with 2000 atoms Performance: 5.156 ns/day, 4.654 hours/ns, 59.682 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.548 | 16.548 | 16.548 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065691 | 0.065691 | 0.065691 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12868 | 0.12868 | 0.12868 | 0.0 | 0.77 Other | | 0.01302 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437042 ave 437042 max 437042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437042 Ave neighs/atom = 218.521 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.439401125593, Press = -1.90763397164612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7893.6793 -7893.6793 -7959.7888 -7959.7888 255.85058 255.85058 23391.796 23391.796 -1357.2623 -1357.2623 46000 -7892.2655 -7892.2655 -7956.4095 -7956.4095 248.2438 248.2438 23280.22 23280.22 6545.6551 6545.6551 Loop time of 19.3431 on 1 procs for 1000 steps with 2000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.698 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.974 | 18.974 | 18.974 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10709 | 0.10709 | 0.10709 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22882 | 0.22882 | 0.22882 | 0.0 | 1.18 Other | | 0.03333 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435424 ave 435424 max 435424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435424 Ave neighs/atom = 217.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.412223281794, Press = 1.55017881480426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7892.2655 -7892.2655 -7956.4095 -7956.4095 248.2438 248.2438 23280.22 23280.22 6545.6551 6545.6551 47000 -7894.3317 -7894.3317 -7957.7218 -7957.7218 245.32623 245.32623 23417.654 23417.654 -3054.9306 -3054.9306 Loop time of 17.7712 on 1 procs for 1000 steps with 2000 atoms Performance: 4.862 ns/day, 4.936 hours/ns, 56.271 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.611 | 17.611 | 17.611 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03678 | 0.03678 | 0.03678 | 0.0 | 0.21 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10993 | 0.10993 | 0.10993 | 0.0 | 0.62 Other | | 0.01337 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443164 ave 443164 max 443164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443164 Ave neighs/atom = 221.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.373796420839, Press = -0.525175994510883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7894.3317 -7894.3317 -7957.7218 -7957.7218 245.32623 245.32623 23417.654 23417.654 -3054.9306 -3054.9306 48000 -7890.6035 -7890.6035 -7957.0233 -7957.0233 257.05169 257.05169 23349.797 23349.797 1804.2164 1804.2164 Loop time of 15.8186 on 1 procs for 1000 steps with 2000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.217 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035904 | 0.035904 | 0.035904 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18231 | 0.18231 | 0.18231 | 0.0 | 1.15 Other | | 0.03324 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5557 ave 5557 max 5557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433586 ave 433586 max 433586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433586 Ave neighs/atom = 216.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.376196694096, Press = -0.878799993668315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7890.6035 -7890.6035 -7957.0233 -7957.0233 257.05169 257.05169 23349.797 23349.797 1804.2164 1804.2164 49000 -7893.8482 -7893.8482 -7958.4031 -7958.4031 249.83428 249.83428 23385.941 23385.941 -618.50497 -618.50497 Loop time of 16.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.861 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.527 | 16.527 | 16.527 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056481 | 0.056481 | 0.056481 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.65 Other | | 0.01338 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438226 ave 438226 max 438226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438226 Ave neighs/atom = 219.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.387371768014, Press = -0.212310894446839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7893.8482 -7893.8482 -7958.4031 -7958.4031 249.83428 249.83428 23385.941 23385.941 -618.50497 -618.50497 50000 -7887.3718 -7887.3718 -7954.9753 -7954.9753 261.63239 261.63239 23372.002 23372.002 585.8135 585.8135 Loop time of 16.1644 on 1 procs for 1000 steps with 2000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.864 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.955 | 15.955 | 15.955 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066297 | 0.066297 | 0.066297 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.80 Other | | 0.01307 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435462 ave 435462 max 435462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435462 Ave neighs/atom = 217.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.423677910281, Press = -1.00453370039668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7887.3718 -7887.3718 -7954.9753 -7954.9753 261.63239 261.63239 23372.002 23372.002 585.8135 585.8135 51000 -7892.9717 -7892.9717 -7957.9521 -7957.9521 251.48094 251.48094 23360.908 23360.908 933.46645 933.46645 Loop time of 17.7447 on 1 procs for 1000 steps with 2000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.355 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.466 | 17.466 | 17.466 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036271 | 0.036271 | 0.036271 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20969 | 0.20969 | 0.20969 | 0.0 | 1.18 Other | | 0.03311 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436578 ave 436578 max 436578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436578 Ave neighs/atom = 218.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448165116774, Press = 0.551846251517676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7892.9717 -7892.9717 -7957.9521 -7957.9521 251.48094 251.48094 23360.908 23360.908 933.46645 933.46645 52000 -7889.9424 -7889.9424 -7954.3956 -7954.3956 249.4407 249.4407 23421.565 23421.565 -3177.439 -3177.439 Loop time of 17.6048 on 1 procs for 1000 steps with 2000 atoms Performance: 4.908 ns/day, 4.890 hours/ns, 56.803 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.366 | 17.366 | 17.366 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.61 Other | | 0.0136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437660 ave 437660 max 437660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437660 Ave neighs/atom = 218.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.476065706715, Press = -0.845953211153493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7889.9424 -7889.9424 -7954.3956 -7954.3956 249.4407 249.4407 23421.565 23421.565 -3177.439 -3177.439 53000 -7892.7251 -7892.7251 -7958.6632 -7958.6632 255.1872 255.1872 23338.95 23338.95 2288.9304 2288.9304 Loop time of 20.3007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.259 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.024 | 20.024 | 20.024 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035375 | 0.035375 | 0.035375 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20804 | 0.20804 | 0.20804 | 0.0 | 1.02 Other | | 0.03309 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432964 ave 432964 max 432964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432964 Ave neighs/atom = 216.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.519880388921, Press = -0.643601228500442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7892.7251 -7892.7251 -7958.6632 -7958.6632 255.1872 255.1872 23338.95 23338.95 2288.9304 2288.9304 54000 -7890.4955 -7890.4955 -7957.2828 -7957.2828 258.47351 258.47351 23397.725 23397.725 -1566.4392 -1566.4392 Loop time of 18.9252 on 1 procs for 1000 steps with 2000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.840 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.717 | 18.717 | 18.717 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076362 | 0.076362 | 0.076362 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.63 Other | | 0.01283 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438924 ave 438924 max 438924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438924 Ave neighs/atom = 219.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.522204052129, Press = 0.559758319425535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7890.4955 -7890.4955 -7957.2828 -7957.2828 258.47351 258.47351 23397.725 23397.725 -1566.4392 -1566.4392 55000 -7894.272 -7894.272 -7958.9806 -7958.9806 250.42895 250.42895 23355.856 23355.856 1039.4094 1039.4094 Loop time of 19.2751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.482 ns/day, 5.354 hours/ns, 51.880 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.081 | 19.081 | 19.081 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055105 | 0.055105 | 0.055105 | 0.0 | 0.29 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.12648 | 0.12648 | 0.12648 | 0.0 | 0.66 Other | | 0.01283 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435026 ave 435026 max 435026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435026 Ave neighs/atom = 217.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.495771738813, Press = -0.923701992661007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7894.272 -7894.272 -7958.9806 -7958.9806 250.42895 250.42895 23355.856 23355.856 1039.4094 1039.4094 56000 -7892.2894 -7892.2894 -7957.8612 -7957.8612 253.76963 253.76963 23377.091 23377.091 -276.7865 -276.7865 Loop time of 19.8668 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.335 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.61 | 19.61 | 19.61 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055778 | 0.055778 | 0.055778 | 0.0 | 0.28 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.94 Other | | 0.01331 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437806 ave 437806 max 437806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437806 Ave neighs/atom = 218.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.489915484383, Press = 0.169860217931448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7892.2894 -7892.2894 -7957.8612 -7957.8612 253.76963 253.76963 23377.091 23377.091 -276.7865 -276.7865 57000 -7892.4884 -7892.4884 -7957.4432 -7957.4432 251.38186 251.38186 23375.642 23375.642 -209.38399 -209.38399 Loop time of 19.6945 on 1 procs for 1000 steps with 2000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.776 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.398 | 19.398 | 19.398 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20768 | 0.20768 | 0.20768 | 0.0 | 1.05 Other | | 0.05316 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5603 ave 5603 max 5603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436170 ave 436170 max 436170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436170 Ave neighs/atom = 218.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.4304986226, Press = -0.517795689646748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7892.4884 -7892.4884 -7957.4432 -7957.4432 251.38186 251.38186 23375.642 23375.642 -209.38399 -209.38399 58000 -7893.9431 -7893.9431 -7959.2346 -7959.2346 252.68476 252.68476 23353.174 23353.174 1014.9253 1014.9253 Loop time of 20.3898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.044 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.063 | 20.063 | 20.063 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065901 | 0.065901 | 0.065901 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18738 | 0.18738 | 0.18738 | 0.0 | 0.92 Other | | 0.07325 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436396 ave 436396 max 436396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436396 Ave neighs/atom = 218.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.42348198329, Press = -0.28434439682604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7893.9431 -7893.9431 -7959.2346 -7959.2346 252.68476 252.68476 23353.174 23353.174 1014.9253 1014.9253 59000 -7891.4719 -7891.4719 -7955.2588 -7955.2588 246.86185 246.86185 23399.297 23399.297 -1818.4454 -1818.4454 Loop time of 19.305 on 1 procs for 1000 steps with 2000 atoms Performance: 4.476 ns/day, 5.363 hours/ns, 51.800 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.048 | 19.048 | 19.048 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056034 | 0.056034 | 0.056034 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.87 Other | | 0.03297 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438166 ave 438166 max 438166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438166 Ave neighs/atom = 219.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.44469478299, Press = 0.162003915456437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7891.4719 -7891.4719 -7955.2588 -7955.2588 246.86185 246.86185 23399.297 23399.297 -1818.4454 -1818.4454 60000 -7891.3436 -7891.3436 -7958.3054 -7958.3054 259.14931 259.14931 23344.285 23344.285 1983.7672 1983.7672 Loop time of 16.6741 on 1 procs for 1000 steps with 2000 atoms Performance: 5.182 ns/day, 4.632 hours/ns, 59.973 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.539 | 16.539 | 16.539 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035877 | 0.035877 | 0.035877 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086574 | 0.086574 | 0.086574 | 0.0 | 0.52 Other | | 0.01286 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434538 ave 434538 max 434538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434538 Ave neighs/atom = 217.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.441687099178, Press = -1.1876679342685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7891.3436 -7891.3436 -7958.3054 -7958.3054 259.14931 259.14931 23344.285 23344.285 1983.7672 1983.7672 61000 -7892.4104 -7892.4104 -7959.5035 -7959.5035 259.6571 259.6571 23399.89 23399.89 -1794.0137 -1794.0137 Loop time of 16.2655 on 1 procs for 1000 steps with 2000 atoms Performance: 5.312 ns/day, 4.518 hours/ns, 61.480 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.047 | 16.047 | 16.047 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056248 | 0.056248 | 0.056248 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.92 Other | | 0.01322 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438776 ave 438776 max 438776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438776 Ave neighs/atom = 219.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.452173430033, Press = 0.508893371001593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7892.4104 -7892.4104 -7959.5035 -7959.5035 259.6571 259.6571 23399.89 23399.89 -1794.0137 -1794.0137 62000 -7892.212 -7892.212 -7957.9235 -7957.9235 254.3102 254.3102 23360.519 23360.519 652.34765 652.34765 Loop time of 16.293 on 1 procs for 1000 steps with 2000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.376 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.056 | 16.056 | 16.056 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076042 | 0.076042 | 0.076042 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 0.79 Other | | 0.03316 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5589 ave 5589 max 5589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434802 ave 434802 max 434802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434802 Ave neighs/atom = 217.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461722091373, Press = -1.10225633900422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7892.212 -7892.212 -7957.9235 -7957.9235 254.3102 254.3102 23360.519 23360.519 652.34765 652.34765 63000 -7888.1569 -7888.1569 -7955.9299 -7955.9299 262.2885 262.2885 23370.029 23370.029 498.4297 498.4297 Loop time of 20.7365 on 1 procs for 1000 steps with 2000 atoms Performance: 4.167 ns/day, 5.760 hours/ns, 48.224 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.439 | 20.439 | 20.439 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055998 | 0.055998 | 0.055998 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20834 | 0.20834 | 0.20834 | 0.0 | 1.00 Other | | 0.03304 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437668 ave 437668 max 437668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437668 Ave neighs/atom = 218.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.487086077878, Press = 0.0690312853490353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7888.1569 -7888.1569 -7955.9299 -7955.9299 262.2885 262.2885 23370.029 23370.029 498.4297 498.4297 64000 -7891.9725 -7891.9725 -7956.6111 -7956.6111 250.15817 250.15817 23387.18 23387.18 -989.39156 -989.39156 Loop time of 21.1438 on 1 procs for 1000 steps with 2000 atoms Performance: 4.086 ns/day, 5.873 hours/ns, 47.295 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.889 | 20.889 | 20.889 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055458 | 0.055458 | 0.055458 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16702 | 0.16702 | 0.16702 | 0.0 | 0.79 Other | | 0.03261 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436738 ave 436738 max 436738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436738 Ave neighs/atom = 218.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.497933125794, Press = -0.274534784160461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7891.9725 -7891.9725 -7956.6111 -7956.6111 250.15817 250.15817 23387.18 23387.18 -989.39156 -989.39156 65000 -7893.2523 -7893.2523 -7957.0531 -7957.0531 246.91587 246.91587 23360.587 23360.587 1091.0706 1091.0706 Loop time of 20.2349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.420 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.939 | 19.939 | 19.939 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095626 | 0.095626 | 0.095626 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.83 Other | | 0.03301 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435750 ave 435750 max 435750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435750 Ave neighs/atom = 217.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.507340274712, Press = -0.57267144638288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7893.2523 -7893.2523 -7957.0531 -7957.0531 246.91587 246.91587 23360.587 23360.587 1091.0706 1091.0706 66000 -7893.6135 -7893.6135 -7958.2798 -7958.2798 250.26512 250.26512 23378.1 23378.1 -256.68721 -256.68721 Loop time of 23.5186 on 1 procs for 1000 steps with 2000 atoms Performance: 3.674 ns/day, 6.533 hours/ns, 42.519 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.162 | 23.162 | 23.162 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 0.80 Other | | 0.03299 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437838 ave 437838 max 437838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437838 Ave neighs/atom = 218.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.492285469744, Press = -0.0590393473836644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7893.6135 -7893.6135 -7958.2798 -7958.2798 250.26512 250.26512 23378.1 23378.1 -256.68721 -256.68721 67000 -7892.8671 -7892.8671 -7957.581 -7957.581 250.44952 250.44952 23346.408 23346.408 2003.7163 2003.7163 Loop time of 24.0297 on 1 procs for 1000 steps with 2000 atoms Performance: 3.596 ns/day, 6.675 hours/ns, 41.615 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.735 | 23.735 | 23.735 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051551 | 0.051551 | 0.051551 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21986 | 0.21986 | 0.21986 | 0.0 | 0.91 Other | | 0.02291 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436258 ave 436258 max 436258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436258 Ave neighs/atom = 218.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.499694629651, Press = -0.556795760124265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7892.8671 -7892.8671 -7957.581 -7957.581 250.44952 250.44952 23346.408 23346.408 2003.7163 2003.7163 68000 -7893.5577 -7893.5577 -7958.8144 -7958.8144 252.55018 252.55018 23398.88 23398.88 -1478.3125 -1478.3125 Loop time of 22.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 3.908 ns/day, 6.142 hours/ns, 45.227 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.673 | 21.673 | 21.673 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097514 | 0.097514 | 0.097514 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24646 | 0.24646 | 0.24646 | 0.0 | 1.11 Other | | 0.09349 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5673 ave 5673 max 5673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438322 ave 438322 max 438322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438322 Ave neighs/atom = 219.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.490915153825, Press = 0.285802547256195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7893.5577 -7893.5577 -7958.8144 -7958.8144 252.55018 252.55018 23398.88 23398.88 -1478.3125 -1478.3125 69000 -7891.5329 -7891.5329 -7957.5567 -7957.5567 255.5189 255.5189 23366.175 23366.175 314.2379 314.2379 Loop time of 21.5718 on 1 procs for 1000 steps with 2000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.357 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.23 | 21.23 | 21.23 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17318 | 0.17318 | 0.17318 | 0.0 | 0.80 Other | | 0.05313 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5575 ave 5575 max 5575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435020 ave 435020 max 435020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435020 Ave neighs/atom = 217.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.486537629496, Press = -1.44603817636765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7891.5329 -7891.5329 -7957.5567 -7957.5567 255.5189 255.5189 23366.175 23366.175 314.2379 314.2379 70000 -7892.6314 -7892.6314 -7958.3263 -7958.3263 254.24601 254.24601 23363.968 23363.968 509.91706 509.91706 Loop time of 22.7917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.791 ns/day, 6.331 hours/ns, 43.876 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.583 | 22.583 | 22.583 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.70 Other | | 0.01346 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437162 ave 437162 max 437162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437162 Ave neighs/atom = 218.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.489757574574, Press = 0.542346013577437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7892.6314 -7892.6314 -7958.3263 -7958.3263 254.24601 254.24601 23363.968 23363.968 509.91706 509.91706 71000 -7890.4429 -7890.4429 -7955.3028 -7955.3028 251.01465 251.01465 23391.403 23391.403 -995.44738 -995.44738 Loop time of 21.3796 on 1 procs for 1000 steps with 2000 atoms Performance: 4.041 ns/day, 5.939 hours/ns, 46.773 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.003 | 21.003 | 21.003 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056296 | 0.056296 | 0.056296 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28678 | 0.28678 | 0.28678 | 0.0 | 1.34 Other | | 0.03327 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5605 ave 5605 max 5605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437400 ave 437400 max 437400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437400 Ave neighs/atom = 218.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.523237528154, Press = -0.41943943758948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7890.4429 -7890.4429 -7955.3028 -7955.3028 251.01465 251.01465 23391.403 23391.403 -995.44738 -995.44738 72000 -7893.5322 -7893.5322 -7957.882 -7957.882 249.04052 249.04052 23358.409 23358.409 1323.7969 1323.7969 Loop time of 21.1553 on 1 procs for 1000 steps with 2000 atoms Performance: 4.084 ns/day, 5.876 hours/ns, 47.270 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.86 | 20.86 | 20.86 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074967 | 0.074967 | 0.074967 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.79 Other | | 0.05296 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435228 ave 435228 max 435228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435228 Ave neighs/atom = 217.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.522554767097, Press = -0.275856215393178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7893.5322 -7893.5322 -7957.882 -7957.882 249.04052 249.04052 23358.409 23358.409 1323.7969 1323.7969 73000 -7891.2099 -7891.2099 -7956.9662 -7956.9662 254.48363 254.48363 23385.031 23385.031 -630.36738 -630.36738 Loop time of 21.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 4.098 ns/day, 5.857 hours/ns, 47.429 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.788 | 20.788 | 20.788 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065836 | 0.065836 | 0.065836 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19686 | 0.19686 | 0.19686 | 0.0 | 0.93 Other | | 0.03284 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703 ave 5703 max 5703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437836 ave 437836 max 437836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437836 Ave neighs/atom = 218.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.499677597163, Press = -0.170203275321104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7891.2099 -7891.2099 -7956.9662 -7956.9662 254.48363 254.48363 23385.031 23385.031 -630.36738 -630.36738 74000 -7893.5035 -7893.5035 -7959.5851 -7959.5851 255.74257 255.74257 23358.655 23358.655 901.23109 901.23109 Loop time of 20.9586 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.822 hours/ns, 47.713 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.673 | 20.673 | 20.673 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055389 | 0.055389 | 0.055389 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17707 | 0.17707 | 0.17707 | 0.0 | 0.84 Other | | 0.05287 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435572 ave 435572 max 435572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435572 Ave neighs/atom = 217.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.47648557008, Press = -1.27522051657714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7893.5035 -7893.5035 -7959.5851 -7959.5851 255.74257 255.74257 23358.655 23358.655 901.23109 901.23109 75000 -7890.3939 -7890.3939 -7955.6992 -7955.6992 252.73827 252.73827 23356.402 23356.402 1162.2541 1162.2541 Loop time of 21.0441 on 1 procs for 1000 steps with 2000 atoms Performance: 4.106 ns/day, 5.846 hours/ns, 47.519 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.688 | 20.688 | 20.688 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24766 | 0.24766 | 0.24766 | 0.0 | 1.18 Other | | 0.05299 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5575 ave 5575 max 5575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437676 ave 437676 max 437676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437676 Ave neighs/atom = 218.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.463580604345, Press = 1.20081441184444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7890.3939 -7890.3939 -7955.6992 -7955.6992 252.73827 252.73827 23356.402 23356.402 1162.2541 1162.2541 76000 -7892.3034 -7892.3034 -7958.0518 -7958.0518 254.45307 254.45307 23390.118 23390.118 -1053.6309 -1053.6309 Loop time of 21.2406 on 1 procs for 1000 steps with 2000 atoms Performance: 4.068 ns/day, 5.900 hours/ns, 47.080 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.914 | 20.914 | 20.914 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10539 | 0.10539 | 0.10539 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19824 | 0.19824 | 0.19824 | 0.0 | 0.93 Other | | 0.02267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5587 ave 5587 max 5587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437700 ave 437700 max 437700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437700 Ave neighs/atom = 218.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.466129674292, Press = -0.722104855983651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7892.3034 -7892.3034 -7958.0518 -7958.0518 254.45307 254.45307 23390.118 23390.118 -1053.6309 -1053.6309 77000 -7892.6224 -7892.6224 -7956.6585 -7956.6585 247.82655 247.82655 23356.443 23356.443 1332.5908 1332.5908 Loop time of 21.1433 on 1 procs for 1000 steps with 2000 atoms Performance: 4.086 ns/day, 5.873 hours/ns, 47.296 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.926 | 20.926 | 20.926 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075743 | 0.075743 | 0.075743 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.60 Other | | 0.01357 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435496 ave 435496 max 435496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435496 Ave neighs/atom = 217.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.49687243325, Press = 0.0133619310344162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7892.6224 -7892.6224 -7956.6585 -7956.6585 247.82655 247.82655 23356.443 23356.443 1332.5908 1332.5908 78000 -7889.5671 -7889.5671 -7956.1403 -7956.1403 257.64509 257.64509 23399.816 23399.816 -1654.5386 -1654.5386 Loop time of 21.0344 on 1 procs for 1000 steps with 2000 atoms Performance: 4.108 ns/day, 5.843 hours/ns, 47.541 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.74 | 20.74 | 20.74 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094956 | 0.094956 | 0.094956 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18669 | 0.18669 | 0.18669 | 0.0 | 0.89 Other | | 0.0127 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437690 ave 437690 max 437690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437690 Ave neighs/atom = 218.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.508265024844, Press = -0.327335254255658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7889.5671 -7889.5671 -7956.1403 -7956.1403 257.64509 257.64509 23399.816 23399.816 -1654.5386 -1654.5386 79000 -7892.7351 -7892.7351 -7957.552 -7957.552 250.84814 250.84814 23352.35 23352.35 1558.4053 1558.4053 Loop time of 19.765 on 1 procs for 1000 steps with 2000 atoms Performance: 4.371 ns/day, 5.490 hours/ns, 50.595 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.57 | 19.57 | 19.57 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035223 | 0.035223 | 0.035223 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.74 Other | | 0.01279 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434752 ave 434752 max 434752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434752 Ave neighs/atom = 217.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.50929267298, Press = -0.109262828370002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7892.7351 -7892.7351 -7957.552 -7957.552 250.84814 250.84814 23352.35 23352.35 1558.4053 1558.4053 80000 -7890.9585 -7890.9585 -7956.3322 -7956.3322 253.00326 253.00326 23419.261 23419.261 -2850.016 -2850.016 Loop time of 17.7112 on 1 procs for 1000 steps with 2000 atoms Performance: 4.878 ns/day, 4.920 hours/ns, 56.461 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.517 | 17.517 | 17.517 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045093 | 0.045093 | 0.045093 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13629 | 0.13629 | 0.13629 | 0.0 | 0.77 Other | | 0.01275 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438092 ave 438092 max 438092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438092 Ave neighs/atom = 219.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.524294169156, Press = -0.0873238535851137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7890.9585 -7890.9585 -7956.3322 -7956.3322 253.00326 253.00326 23419.261 23419.261 -2850.016 -2850.016 81000 -7890.6747 -7890.6747 -7955.9532 -7955.9532 252.63437 252.63437 23340.729 23340.729 2676.0064 2676.0064 Loop time of 24.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.940 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.09 | 24.09 | 24.09 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074883 | 0.074883 | 0.074883 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22789 | 0.22789 | 0.22789 | 0.0 | 0.93 Other | | 0.03279 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5571 ave 5571 max 5571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433502 ave 433502 max 433502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433502 Ave neighs/atom = 216.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.530263955111, Press = -0.370613834561439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7890.6747 -7890.6747 -7955.9532 -7955.9532 252.63437 252.63437 23340.729 23340.729 2676.0064 2676.0064 82000 -7892.3347 -7892.3347 -7958.0222 -7958.0222 254.21747 254.21747 23407.806 23407.806 -2294.4053 -2294.4053 Loop time of 24.1496 on 1 procs for 1000 steps with 2000 atoms Performance: 3.578 ns/day, 6.708 hours/ns, 41.409 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.834 | 23.834 | 23.834 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17735 | 0.17735 | 0.17735 | 0.0 | 0.73 Other | | 0.03286 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438930 ave 438930 max 438930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438930 Ave neighs/atom = 219.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.525287622677, Press = 0.244848942435194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7892.3347 -7892.3347 -7958.0222 -7958.0222 254.21747 254.21747 23407.806 23407.806 -2294.4053 -2294.4053 83000 -7892.1632 -7892.1632 -7957.5835 -7957.5835 253.18347 253.18347 23361.35 23361.35 906.85232 906.85232 Loop time of 23.8071 on 1 procs for 1000 steps with 2000 atoms Performance: 3.629 ns/day, 6.613 hours/ns, 42.004 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.462 | 23.462 | 23.462 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034751 | 0.034751 | 0.034751 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27786 | 0.27786 | 0.27786 | 0.0 | 1.17 Other | | 0.0329 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5555 ave 5555 max 5555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434390 ave 434390 max 434390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434390 Ave neighs/atom = 217.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.51982813111, Press = -0.948720387901767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7892.1632 -7892.1632 -7957.5835 -7957.5835 253.18347 253.18347 23361.35 23361.35 906.85232 906.85232 84000 -7892.749 -7892.749 -7957.4994 -7957.4994 250.59078 250.59078 23371.742 23371.742 229.12497 229.12497 Loop time of 22.1535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.140 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.817 | 21.817 | 21.817 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1882 | 0.1882 | 0.1882 | 0.0 | 0.85 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437516 ave 437516 max 437516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437516 Ave neighs/atom = 218.758 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.539332512594, Press = 0.0903143727890061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7892.749 -7892.749 -7957.4994 -7957.4994 250.59078 250.59078 23371.742 23371.742 229.12497 229.12497 85000 -7888.365 -7888.365 -7955.1003 -7955.1003 258.27215 258.27215 23390.863 23390.863 -900.59756 -900.59756 Loop time of 23.1378 on 1 procs for 1000 steps with 2000 atoms Performance: 3.734 ns/day, 6.427 hours/ns, 43.219 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.875 | 22.875 | 22.875 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072837 | 0.072837 | 0.072837 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17685 | 0.17685 | 0.17685 | 0.0 | 0.76 Other | | 0.01303 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436906 ave 436906 max 436906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436906 Ave neighs/atom = 218.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.556015793836, Press = -0.150033811566489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7888.365 -7888.365 -7955.1003 -7955.1003 258.27215 258.27215 23390.863 23390.863 -900.59756 -900.59756 86000 -7893.8152 -7893.8152 -7957.368 -7957.368 245.95624 245.95624 23379.633 23379.633 -515.95001 -515.95001 Loop time of 22.0685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.313 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.853 | 21.853 | 21.853 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054984 | 0.054984 | 0.054984 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.67 Other | | 0.01296 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5596 ave 5596 max 5596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435376 ave 435376 max 435376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435376 Ave neighs/atom = 217.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.565071968591, Press = -0.595749657173545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7893.8152 -7893.8152 -7957.368 -7957.368 245.95624 245.95624 23379.633 23379.633 -515.95001 -515.95001 87000 -7892.6079 -7892.6079 -7957.5117 -7957.5117 251.18456 251.18456 23332.37 23332.37 2795.7108 2795.7108 Loop time of 22.1367 on 1 procs for 1000 steps with 2000 atoms Performance: 3.903 ns/day, 6.149 hours/ns, 45.174 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.901 | 21.901 | 21.901 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075023 | 0.075023 | 0.075023 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.58 Other | | 0.03269 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436284 ave 436284 max 436284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436284 Ave neighs/atom = 218.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.584553083381, Press = -0.116698706310436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7892.6079 -7892.6079 -7957.5117 -7957.5117 251.18456 251.18456 23332.37 23332.37 2795.7108 2795.7108 88000 -7891.8159 -7891.8159 -7958.5202 -7958.5202 258.15288 258.15288 23394.805 23394.805 -1523.0731 -1523.0731 Loop time of 24.6041 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.644 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.231 | 24.231 | 24.231 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084527 | 0.084527 | 0.084527 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27528 | 0.27528 | 0.27528 | 0.0 | 1.12 Other | | 0.01298 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439242 ave 439242 max 439242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439242 Ave neighs/atom = 219.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.604767370535, Press = 0.498749084249013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7891.8159 -7891.8159 -7958.5202 -7958.5202 258.15288 258.15288 23394.805 23394.805 -1523.0731 -1523.0731 89000 -7893.4611 -7893.4611 -7957.0791 -7957.0791 246.20809 246.20809 23381.305 23381.305 -420.02372 -420.02372 Loop time of 23.3319 on 1 procs for 1000 steps with 2000 atoms Performance: 3.703 ns/day, 6.481 hours/ns, 42.860 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.912 | 22.912 | 22.912 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099325 | 0.099325 | 0.099325 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26703 | 0.26703 | 0.26703 | 0.0 | 1.14 Other | | 0.05343 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597 ave 5597 max 5597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435434 ave 435434 max 435434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435434 Ave neighs/atom = 217.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.616192024647, Press = -0.637902731905687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7893.4611 -7893.4611 -7957.0791 -7957.0791 246.20809 246.20809 23381.305 23381.305 -420.02372 -420.02372 90000 -7889.0559 -7889.0559 -7955.3675 -7955.3675 256.63284 256.63284 23364.745 23364.745 948.89053 948.89053 Loop time of 22.292 on 1 procs for 1000 steps with 2000 atoms Performance: 3.876 ns/day, 6.192 hours/ns, 44.859 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.926 | 21.926 | 21.926 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095344 | 0.095344 | 0.095344 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23782 | 0.23782 | 0.23782 | 0.0 | 1.07 Other | | 0.03299 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435990 ave 435990 max 435990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435990 Ave neighs/atom = 217.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.63121342743, Press = 0.000499649508199011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7889.0559 -7889.0559 -7955.3675 -7955.3675 256.63284 256.63284 23364.745 23364.745 948.89053 948.89053 91000 -7893.7373 -7893.7373 -7956.943 -7956.943 244.61233 244.61233 23386.153 23386.153 -863.16409 -863.16409 Loop time of 23.4433 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.512 hours/ns, 42.656 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.11 | 23.11 | 23.11 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05526 | 0.05526 | 0.05526 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26448 | 0.26448 | 0.26448 | 0.0 | 1.13 Other | | 0.0133 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5601 ave 5601 max 5601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437166 ave 437166 max 437166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437166 Ave neighs/atom = 218.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.637956524449, Press = -0.623620576197576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7893.7373 -7893.7373 -7956.943 -7956.943 244.61233 244.61233 23386.153 23386.153 -863.16409 -863.16409 92000 -7891.7981 -7891.7981 -7958.4002 -7958.4002 257.75703 257.75703 23343.872 23343.872 2029.7718 2029.7718 Loop time of 23.7634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.601 hours/ns, 42.082 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.502 | 23.502 | 23.502 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055269 | 0.055269 | 0.055269 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17379 | 0.17379 | 0.17379 | 0.0 | 0.73 Other | | 0.03252 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435726 ave 435726 max 435726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435726 Ave neighs/atom = 217.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.607006883096, Press = -0.0433152045219233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7891.7981 -7891.7981 -7958.4002 -7958.4002 257.75703 257.75703 23343.872 23343.872 2029.7718 2029.7718 93000 -7894.9732 -7894.9732 -7959.3674 -7959.3674 249.21234 249.21234 23389.812 23389.812 -1510.2368 -1510.2368 Loop time of 23.6384 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.304 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.341 | 23.341 | 23.341 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077238 | 0.077238 | 0.077238 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18736 | 0.18736 | 0.18736 | 0.0 | 0.79 Other | | 0.03303 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438756 ave 438756 max 438756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438756 Ave neighs/atom = 219.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.59372121179, Press = -0.451008183073017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7894.9732 -7894.9732 -7959.3674 -7959.3674 249.21234 249.21234 23389.812 23389.812 -1510.2368 -1510.2368 94000 -7891.0381 -7891.0381 -7957.7845 -7957.7845 258.31523 258.31523 23342.761 23342.761 1999.3615 1999.3615 Loop time of 22.8996 on 1 procs for 1000 steps with 2000 atoms Performance: 3.773 ns/day, 6.361 hours/ns, 43.669 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.622 | 22.622 | 22.622 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077768 | 0.077768 | 0.077768 | 0.0 | 0.34 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.73 Other | | 0.03275 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435496 ave 435496 max 435496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435496 Ave neighs/atom = 217.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.568777558762, Press = -0.306436835925273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7891.0381 -7891.0381 -7957.7845 -7957.7845 258.31523 258.31523 23342.761 23342.761 1999.3615 1999.3615 95000 -7889.6172 -7889.6172 -7955.79 -7955.79 256.09574 256.09574 23411.727 23411.727 -2528.4402 -2528.4402 Loop time of 23.4232 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.693 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.068 | 23.068 | 23.068 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055305 | 0.055305 | 0.055305 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24705 | 0.24705 | 0.24705 | 0.0 | 1.05 Other | | 0.05276 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438640 ave 438640 max 438640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438640 Ave neighs/atom = 219.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.556662539321, Press = 0.147135167879695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7889.6172 -7889.6172 -7955.79 -7955.79 256.09574 256.09574 23411.727 23411.727 -2528.4402 -2528.4402 96000 -7893.0234 -7893.0234 -7958.3232 -7958.3232 252.71681 252.71681 23353.368 23353.368 1237.968 1237.968 Loop time of 23.8415 on 1 procs for 1000 steps with 2000 atoms Performance: 3.624 ns/day, 6.623 hours/ns, 41.944 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.606 | 23.606 | 23.606 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095431 | 0.095431 | 0.095431 | 0.0 | 0.40 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.12706 | 0.12706 | 0.12706 | 0.0 | 0.53 Other | | 0.01278 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434040 ave 434040 max 434040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434040 Ave neighs/atom = 217.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.576083162748, Press = -0.963110312337283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7893.0234 -7893.0234 -7958.3232 -7958.3232 252.71681 252.71681 23353.368 23353.368 1237.968 1237.968 97000 -7890.2293 -7890.2293 -7956.7874 -7956.7874 257.58686 257.58686 23378.868 23378.868 -20.4086 -20.4086 Loop time of 23.0343 on 1 procs for 1000 steps with 2000 atoms Performance: 3.751 ns/day, 6.398 hours/ns, 43.414 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.687 | 22.687 | 22.687 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096247 | 0.096247 | 0.096247 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18976 | 0.18976 | 0.18976 | 0.0 | 0.82 Other | | 0.06092 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437924 ave 437924 max 437924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437924 Ave neighs/atom = 218.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.586425628654, Press = 0.571397035919689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7890.2293 -7890.2293 -7956.7874 -7956.7874 257.58686 257.58686 23378.868 23378.868 -20.4086 -20.4086 98000 -7894.7706 -7894.7706 -7959.198 -7959.198 249.34072 249.34072 23384.277 23384.277 -693.90971 -693.90971 Loop time of 22.8859 on 1 procs for 1000 steps with 2000 atoms Performance: 3.775 ns/day, 6.357 hours/ns, 43.695 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.67 | 22.67 | 22.67 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055958 | 0.055958 | 0.055958 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.64 Other | | 0.01316 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436172 ave 436172 max 436172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436172 Ave neighs/atom = 218.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.576544207896, Press = -0.522329796065851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7894.7706 -7894.7706 -7959.198 -7959.198 249.34072 249.34072 23384.277 23384.277 -693.90971 -693.90971 99000 -7891.1439 -7891.1439 -7957.1128 -7957.1128 255.30659 255.30659 23347.271 23347.271 1856.1922 1856.1922 Loop time of 22.5405 on 1 procs for 1000 steps with 2000 atoms Performance: 3.833 ns/day, 6.261 hours/ns, 44.365 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.194 | 22.194 | 22.194 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095985 | 0.095985 | 0.095985 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23803 | 0.23803 | 0.23803 | 0.0 | 1.06 Other | | 0.01288 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435752 ave 435752 max 435752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435752 Ave neighs/atom = 217.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.548363749913, Press = -0.29849121997125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7891.1439 -7891.1439 -7957.1128 -7957.1128 255.30659 255.30659 23347.271 23347.271 1856.1922 1856.1922 100000 -7895.0452 -7895.0452 -7960.9396 -7960.9396 255.01814 255.01814 23396.434 23396.434 -1923.0354 -1923.0354 Loop time of 23.097 on 1 procs for 1000 steps with 2000 atoms Performance: 3.741 ns/day, 6.416 hours/ns, 43.296 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.858 | 22.858 | 22.858 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056423 | 0.056423 | 0.056423 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.65 Other | | 0.03391 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438412 ave 438412 max 438412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438412 Ave neighs/atom = 219.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.529678863589, Press = 0.0580031156919224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7895.0452 -7895.0452 -7960.9396 -7960.9396 255.01814 255.01814 23396.434 23396.434 -1923.0354 -1923.0354 101000 -7890.6184 -7890.6184 -7957.496 -7957.496 258.82322 258.82322 23377.736 23377.736 -31.219002 -31.219002 Loop time of 24.5669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.517 ns/day, 6.824 hours/ns, 40.705 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.217 | 24.217 | 24.217 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076947 | 0.076947 | 0.076947 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23961 | 0.23961 | 0.23961 | 0.0 | 0.98 Other | | 0.03345 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434964 ave 434964 max 434964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434964 Ave neighs/atom = 217.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.505305209621, Press = -0.54764116995928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7890.6184 -7890.6184 -7957.496 -7957.496 258.82322 258.82322 23377.736 23377.736 -31.219002 -31.219002 102000 -7891.0361 -7891.0361 -7957.1406 -7957.1406 255.83115 255.83115 23376.654 23376.654 145.25127 145.25127 Loop time of 23.8966 on 1 procs for 1000 steps with 2000 atoms Performance: 3.616 ns/day, 6.638 hours/ns, 41.847 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.595 | 23.595 | 23.595 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076332 | 0.076332 | 0.076332 | 0.0 | 0.32 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.19198 | 0.19198 | 0.19198 | 0.0 | 0.80 Other | | 0.03292 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436424 ave 436424 max 436424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436424 Ave neighs/atom = 218.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.496760036296, Press = -0.143164993713166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7891.0361 -7891.0361 -7957.1406 -7957.1406 255.83115 255.83115 23376.654 23376.654 145.25127 145.25127 103000 -7892.9425 -7892.9425 -7958.7078 -7958.7078 254.51854 254.51854 23366.003 23366.003 415.25737 415.25737 Loop time of 21.1311 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.870 hours/ns, 47.324 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.975 | 20.975 | 20.975 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035985 | 0.035985 | 0.035985 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.51 Other | | 0.01294 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436508 ave 436508 max 436508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436508 Ave neighs/atom = 218.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.516728381104, Press = -0.281073075471944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7892.9425 -7892.9425 -7958.7078 -7958.7078 254.51854 254.51854 23366.003 23366.003 415.25737 415.25737 104000 -7891.3018 -7891.3018 -7956.7545 -7956.7545 253.30862 253.30862 23402.181 23402.181 -1840.2485 -1840.2485 Loop time of 21.8786 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.707 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.619 | 21.619 | 21.619 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036413 | 0.036413 | 0.036413 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 0.59 Other | | 0.09336 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5596 ave 5596 max 5596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437232 ave 437232 max 437232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437232 Ave neighs/atom = 218.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.520547375512, Press = -0.106632674749042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7891.3018 -7891.3018 -7956.7545 -7956.7545 253.30862 253.30862 23402.181 23402.181 -1840.2485 -1840.2485 105000 -7893.1458 -7893.1458 -7956.6576 -7956.6576 245.79703 245.79703 23356.741 23356.741 1198.6505 1198.6505 Loop time of 22.2072 on 1 procs for 1000 steps with 2000 atoms Performance: 3.891 ns/day, 6.169 hours/ns, 45.030 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.964 | 21.964 | 21.964 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036198 | 0.036198 | 0.036198 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19385 | 0.19385 | 0.19385 | 0.0 | 0.87 Other | | 0.01308 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5595 ave 5595 max 5595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434644 ave 434644 max 434644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434644 Ave neighs/atom = 217.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.500291073242, Press = -0.697623069926504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7893.1458 -7893.1458 -7956.6576 -7956.6576 245.79703 245.79703 23356.741 23356.741 1198.6505 1198.6505 106000 -7891.3452 -7891.3452 -7959.6577 -7959.6577 264.37662 264.37662 23378.865 23378.865 -362.23455 -362.23455 Loop time of 22.1665 on 1 procs for 1000 steps with 2000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.113 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.927 | 21.927 | 21.927 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096437 | 0.096437 | 0.096437 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 0.58 Other | | 0.01336 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437794 ave 437794 max 437794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437794 Ave neighs/atom = 218.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.490984608484, Press = 0.169709365778078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7891.3452 -7891.3452 -7959.6577 -7959.6577 264.37662 264.37662 23378.865 23378.865 -362.23455 -362.23455 107000 -7893.1146 -7893.1146 -7959.8923 -7959.8923 258.4368 258.4368 23377.829 23377.829 -294.76408 -294.76408 Loop time of 21.9768 on 1 procs for 1000 steps with 2000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.503 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.655 | 21.655 | 21.655 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056738 | 0.056738 | 0.056738 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 1.14 Other | | 0.0139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5664 ave 5664 max 5664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436330 ave 436330 max 436330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436330 Ave neighs/atom = 218.165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.474603515533, Press = -0.758722304246044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7893.1146 -7893.1146 -7959.8923 -7959.8923 258.4368 258.4368 23377.829 23377.829 -294.76408 -294.76408 108000 -7888.9149 -7888.9149 -7955.1833 -7955.1833 256.46552 256.46552 23339.319 23339.319 2687.9157 2687.9157 Loop time of 20.0738 on 1 procs for 1000 steps with 2000 atoms Performance: 4.304 ns/day, 5.576 hours/ns, 49.816 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.896 | 19.896 | 19.896 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036255 | 0.036255 | 0.036255 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12884 | 0.12884 | 0.12884 | 0.0 | 0.64 Other | | 0.013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436160 ave 436160 max 436160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436160 Ave neighs/atom = 218.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.485541534566, Press = 0.675354092795773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7888.9149 -7888.9149 -7955.1833 -7955.1833 256.46552 256.46552 23339.319 23339.319 2687.9157 2687.9157 109000 -7892.8775 -7892.8775 -7958.6156 -7958.6156 254.41322 254.41322 23405.114 23405.114 -2156.1969 -2156.1969 Loop time of 21.5416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.422 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.265 | 21.265 | 21.265 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075911 | 0.075911 | 0.075911 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1877 | 0.1877 | 0.1877 | 0.0 | 0.87 Other | | 0.013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438816 ave 438816 max 438816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438816 Ave neighs/atom = 219.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.495555984741, Press = -0.611838732024691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7892.8775 -7892.8775 -7958.6156 -7958.6156 254.41322 254.41322 23405.114 23405.114 -2156.1969 -2156.1969 110000 -7890.2997 -7890.2997 -7956.5139 -7956.5139 256.25575 256.25575 23355.586 23355.586 1447.645 1447.645 Loop time of 20.1713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.283 ns/day, 5.603 hours/ns, 49.575 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.935 | 19.935 | 19.935 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036299 | 0.036299 | 0.036299 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16773 | 0.16773 | 0.16773 | 0.0 | 0.83 Other | | 0.03276 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434516 ave 434516 max 434516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434516 Ave neighs/atom = 217.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.497396452677, Press = 0.216382174545627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7890.2997 -7890.2997 -7956.5139 -7956.5139 256.25575 256.25575 23355.586 23355.586 1447.645 1447.645 111000 -7892.4798 -7892.4798 -7956.3155 -7956.3155 247.05085 247.05085 23396.615 23396.615 -1369.0185 -1369.0185 Loop time of 18.3481 on 1 procs for 1000 steps with 2000 atoms Performance: 4.709 ns/day, 5.097 hours/ns, 54.502 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.113 | 18.113 | 18.113 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035274 | 0.035274 | 0.035274 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16702 | 0.16702 | 0.16702 | 0.0 | 0.91 Other | | 0.03269 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437924 ave 437924 max 437924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437924 Ave neighs/atom = 218.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.493773199458, Press = -0.415693062758263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7892.4798 -7892.4798 -7956.3155 -7956.3155 247.05085 247.05085 23396.615 23396.615 -1369.0185 -1369.0185 112000 -7891.2844 -7891.2844 -7957.1977 -7957.1977 255.09128 255.09128 23358.838 23358.838 1038.2234 1038.2234 Loop time of 18.1979 on 1 procs for 1000 steps with 2000 atoms Performance: 4.748 ns/day, 5.055 hours/ns, 54.952 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.922 | 17.922 | 17.922 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13723 | 0.13723 | 0.13723 | 0.0 | 0.75 Other | | 0.03307 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435080 ave 435080 max 435080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435080 Ave neighs/atom = 217.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.488847696429, Press = 0.171229955350082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7891.2844 -7891.2844 -7957.1977 -7957.1977 255.09128 255.09128 23358.838 23358.838 1038.2234 1038.2234 113000 -7891.5748 -7891.5748 -7956.889 -7956.889 252.77246 252.77246 23420.176 23420.176 -3262.4025 -3262.4025 Loop time of 18.6069 on 1 procs for 1000 steps with 2000 atoms Performance: 4.643 ns/day, 5.169 hours/ns, 53.743 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.345 | 18.345 | 18.345 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075535 | 0.075535 | 0.075535 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17279 | 0.17279 | 0.17279 | 0.0 | 0.93 Other | | 0.01325 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437772 ave 437772 max 437772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437772 Ave neighs/atom = 218.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.491134843296, Press = -0.443022415765342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7891.5748 -7891.5748 -7956.889 -7956.889 252.77246 252.77246 23420.176 23420.176 -3262.4025 -3262.4025 114000 -7890.0555 -7890.0555 -7955.1822 -7955.1822 252.04698 252.04698 23330.735 23330.735 2850.0107 2850.0107 Loop time of 19.5649 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.112 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.249 | 19.249 | 19.249 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075861 | 0.075861 | 0.075861 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22745 | 0.22745 | 0.22745 | 0.0 | 1.16 Other | | 0.01288 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433270 ave 433270 max 433270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433270 Ave neighs/atom = 216.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.481034260199, Press = -0.408785157343941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7890.0555 -7890.0555 -7955.1822 -7955.1822 252.04698 252.04698 23330.735 23330.735 2850.0107 2850.0107 115000 -7892.7119 -7892.7119 -7959.0543 -7959.0543 256.75164 256.75164 23375.99 23375.99 -23.310963 -23.310963 Loop time of 15.4265 on 1 procs for 1000 steps with 2000 atoms Performance: 5.601 ns/day, 4.285 hours/ns, 64.824 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.28 | 15.28 | 15.28 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035162 | 0.035162 | 0.035162 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.098066 | 0.098066 | 0.098066 | 0.0 | 0.64 Other | | 0.01285 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439418 ave 439418 max 439418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439418 Ave neighs/atom = 219.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.499023386387, Press = 0.0909555230034065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7892.7119 -7892.7119 -7959.0543 -7959.0543 256.75164 256.75164 23375.99 23375.99 -23.310963 -23.310963 116000 -7889.5274 -7889.5274 -7956.6419 -7956.6419 259.73995 259.73995 23382.636 23382.636 -522.9677 -522.9677 Loop time of 16.2192 on 1 procs for 1000 steps with 2000 atoms Performance: 5.327 ns/day, 4.505 hours/ns, 61.655 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.952 | 15.952 | 15.952 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035495 | 0.035495 | 0.035495 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19831 | 0.19831 | 0.19831 | 0.0 | 1.22 Other | | 0.0333 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436622 ave 436622 max 436622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436622 Ave neighs/atom = 218.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.504241654584, Press = -0.350181842300725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7889.5274 -7889.5274 -7956.6419 -7956.6419 259.73995 259.73995 23382.636 23382.636 -522.9677 -522.9677 117000 -7891.2201 -7891.2201 -7957.3421 -7957.3421 255.8988 255.8988 23354.475 23354.475 1398.7287 1398.7287 Loop time of 17.1468 on 1 procs for 1000 steps with 2000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.320 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.911 | 16.911 | 16.911 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055013 | 0.055013 | 0.055013 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.86 Other | | 0.03303 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435984 ave 435984 max 435984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435984 Ave neighs/atom = 217.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.49555958931, Press = -0.0594002189902549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7891.2201 -7891.2201 -7957.3421 -7957.3421 255.8988 255.8988 23354.475 23354.475 1398.7287 1398.7287 118000 -7893.0667 -7893.0667 -7956.1757 -7956.1757 244.23827 244.23827 23424.506 23424.506 -3709.7818 -3709.7818 Loop time of 15.4315 on 1 procs for 1000 steps with 2000 atoms Performance: 5.599 ns/day, 4.287 hours/ns, 64.803 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.276 | 15.276 | 15.276 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035558 | 0.035558 | 0.035558 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.087381 | 0.087381 | 0.087381 | 0.0 | 0.57 Other | | 0.0329 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437776 ave 437776 max 437776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437776 Ave neighs/atom = 218.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.503035953056, Press = -0.407479074429105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7893.0667 -7893.0667 -7956.1757 -7956.1757 244.23827 244.23827 23424.506 23424.506 -3709.7818 -3709.7818 119000 -7893.9174 -7893.9174 -7959.1195 -7959.1195 252.33893 252.33893 23319.916 23319.916 3858.075 3858.075 Loop time of 14.6203 on 1 procs for 1000 steps with 2000 atoms Performance: 5.910 ns/day, 4.061 hours/ns, 68.398 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.444 | 14.444 | 14.444 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035998 | 0.035998 | 0.035998 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12728 | 0.12728 | 0.12728 | 0.0 | 0.87 Other | | 0.01268 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5591 ave 5591 max 5591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433124 ave 433124 max 433124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433124 Ave neighs/atom = 216.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.514968057711, Press = -0.238629406370514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7893.9174 -7893.9174 -7959.1195 -7959.1195 252.33893 252.33893 23319.916 23319.916 3858.075 3858.075 120000 -7891.1108 -7891.1108 -7956.9688 -7956.9688 254.87707 254.87707 23414.77 23414.77 -2778.1149 -2778.1149 Loop time of 19.8341 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.509 hours/ns, 50.418 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.657 | 19.657 | 19.657 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035043 | 0.035043 | 0.035043 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.55 Other | | 0.03334 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440556 ave 440556 max 440556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440556 Ave neighs/atom = 220.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.506331391141, Press = 0.146935434097361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7891.1108 -7891.1108 -7956.9688 -7956.9688 254.87707 254.87707 23414.77 23414.77 -2778.1149 -2778.1149 121000 -7894.2373 -7894.2373 -7958.727 -7958.727 249.58174 249.58174 23345.106 23345.106 1972.8867 1972.8867 Loop time of 20.2828 on 1 procs for 1000 steps with 2000 atoms Performance: 4.260 ns/day, 5.634 hours/ns, 49.303 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.987 | 19.987 | 19.987 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055254 | 0.055254 | 0.055254 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22702 | 0.22702 | 0.22702 | 0.0 | 1.12 Other | | 0.013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609 ave 5609 max 5609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433878 ave 433878 max 433878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433878 Ave neighs/atom = 216.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.50429180802, Press = -0.476222838178621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7894.2373 -7894.2373 -7958.727 -7958.727 249.58174 249.58174 23345.106 23345.106 1972.8867 1972.8867 122000 -7890.4708 -7890.4708 -7954.8185 -7954.8185 249.03238 249.03238 23378.61 23378.61 -284.20094 -284.20094 Loop time of 20.4349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.228 ns/day, 5.676 hours/ns, 48.936 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.038 | 20.038 | 20.038 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11548 | 0.11548 | 0.11548 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24804 | 0.24804 | 0.24804 | 0.0 | 1.21 Other | | 0.03341 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438750 ave 438750 max 438750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438750 Ave neighs/atom = 219.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.50389709183, Press = 0.168132850457911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7890.4708 -7890.4708 -7954.8185 -7954.8185 249.03238 249.03238 23378.61 23378.61 -284.20094 -284.20094 123000 -7893.4045 -7893.4045 -7958.7329 -7958.7329 252.82797 252.82797 23377.303 23377.303 -494.61895 -494.61895 Loop time of 18.0748 on 1 procs for 1000 steps with 2000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.326 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.859 | 17.859 | 17.859 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055398 | 0.055398 | 0.055398 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12771 | 0.12771 | 0.12771 | 0.0 | 0.71 Other | | 0.03309 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5579 ave 5579 max 5579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436026 ave 436026 max 436026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436026 Ave neighs/atom = 218.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.517381600647, Press = -0.354884380285479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7893.4045 -7893.4045 -7958.7329 -7958.7329 252.82797 252.82797 23377.303 23377.303 -494.61895 -494.61895 124000 -7888.5831 -7888.5831 -7956.9199 -7956.9199 264.47057 264.47057 23395.523 23395.523 -1377.2761 -1377.2761 Loop time of 18.3443 on 1 procs for 1000 steps with 2000 atoms Performance: 4.710 ns/day, 5.096 hours/ns, 54.513 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.049 | 18.049 | 18.049 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095035 | 0.095035 | 0.095035 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18675 | 0.18675 | 0.18675 | 0.0 | 1.02 Other | | 0.01345 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436316 ave 436316 max 436316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436316 Ave neighs/atom = 218.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.525460388912, Press = -0.0188312324126653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7888.5831 -7888.5831 -7956.9199 -7956.9199 264.47057 264.47057 23395.523 23395.523 -1377.2761 -1377.2761 125000 -7892.4008 -7892.4008 -7958.3589 -7958.3589 255.26476 255.26476 23347.511 23347.511 1966.7702 1966.7702 Loop time of 20.1726 on 1 procs for 1000 steps with 2000 atoms Performance: 4.283 ns/day, 5.604 hours/ns, 49.572 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.917 | 19.917 | 19.917 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074747 | 0.074747 | 0.074747 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.73 Other | | 0.03335 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5605 ave 5605 max 5605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435212 ave 435212 max 435212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435212 Ave neighs/atom = 217.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.529568985749, Press = -0.487091188458708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7892.4008 -7892.4008 -7958.3589 -7958.3589 255.26476 255.26476 23347.511 23347.511 1966.7702 1966.7702 126000 -7889.8934 -7889.8934 -7957.3732 -7957.3732 261.15395 261.15395 23385.715 23385.715 -717.23671 -717.23671 Loop time of 20.6369 on 1 procs for 1000 steps with 2000 atoms Performance: 4.187 ns/day, 5.732 hours/ns, 48.457 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.382 | 20.382 | 20.382 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075345 | 0.075345 | 0.075345 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.81 Other | | 0.01287 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438880 ave 438880 max 438880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438880 Ave neighs/atom = 219.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.533912533067, Press = 0.650070690027982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7889.8934 -7889.8934 -7957.3732 -7957.3732 261.15395 261.15395 23385.715 23385.715 -717.23671 -717.23671 127000 -7894.1789 -7894.1789 -7958.4093 -7958.4093 248.57808 248.57808 23376.766 23376.766 -272.78254 -272.78254 Loop time of 19.3473 on 1 procs for 1000 steps with 2000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.687 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.05 | 19.05 | 19.05 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075262 | 0.075262 | 0.075262 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 1.08 Other | | 0.01286 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435794 ave 435794 max 435794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435794 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.530605947973, Press = -0.460936533706909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7894.1789 -7894.1789 -7958.4093 -7958.4093 248.57808 248.57808 23376.766 23376.766 -272.78254 -272.78254 128000 -7892.3022 -7892.3022 -7958.1601 -7958.1601 254.87702 254.87702 23374.169 23374.169 -70.992535 -70.992535 Loop time of 16.7439 on 1 procs for 1000 steps with 2000 atoms Performance: 5.160 ns/day, 4.651 hours/ns, 59.723 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.503 | 16.503 | 16.503 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055901 | 0.055901 | 0.055901 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.91 Other | | 0.03303 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436400 ave 436400 max 436400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436400 Ave neighs/atom = 218.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.508421002633, Press = 0.448416499617488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7892.3022 -7892.3022 -7958.1601 -7958.1601 254.87702 254.87702 23374.169 23374.169 -70.992535 -70.992535 129000 -7891.3021 -7891.3021 -7956.5114 -7956.5114 252.36685 252.36685 23385.488 23385.488 -633.31209 -633.31209 Loop time of 19.2227 on 1 procs for 1000 steps with 2000 atoms Performance: 4.495 ns/day, 5.340 hours/ns, 52.022 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.88 | 18.88 | 18.88 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 0.73 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18995 | 0.18995 | 0.18995 | 0.0 | 0.99 Other | | 0.01294 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436934 ave 436934 max 436934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436934 Ave neighs/atom = 218.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.509573056333, Press = -0.401783361606207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7891.3021 -7891.3021 -7956.5114 -7956.5114 252.36685 252.36685 23385.488 23385.488 -633.31209 -633.31209 130000 -7892.8334 -7892.8334 -7959.0956 -7959.0956 256.44155 256.44155 23364.61 23364.61 514.8013 514.8013 Loop time of 19.3794 on 1 procs for 1000 steps with 2000 atoms Performance: 4.458 ns/day, 5.383 hours/ns, 51.601 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.058 | 19.058 | 19.058 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036505 | 0.036505 | 0.036505 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25184 | 0.25184 | 0.25184 | 0.0 | 1.30 Other | | 0.03325 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435814 ave 435814 max 435814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435814 Ave neighs/atom = 217.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.511144649996, Press = 0.0164117860618069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7892.8334 -7892.8334 -7959.0956 -7959.0956 256.44155 256.44155 23364.61 23364.61 514.8013 514.8013 131000 -7894.7267 -7894.7267 -7959.9215 -7959.9215 252.31062 252.31062 23382.065 23382.065 -801.27194 -801.27194 Loop time of 18.8138 on 1 procs for 1000 steps with 2000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.152 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.595 | 18.595 | 18.595 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095751 | 0.095751 | 0.095751 | 0.0 | 0.51 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.10741 | 0.10741 | 0.10741 | 0.0 | 0.57 Other | | 0.01561 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437276 ave 437276 max 437276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437276 Ave neighs/atom = 218.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.513849295088, Press = -0.424009466851482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7894.7267 -7894.7267 -7959.9215 -7959.9215 252.31062 252.31062 23382.065 23382.065 -801.27194 -801.27194 132000 -7891.979 -7891.979 -7958.568 -7958.568 257.70644 257.70644 23347.437 23347.437 1740.2443 1740.2443 Loop time of 16.8994 on 1 procs for 1000 steps with 2000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.174 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055146 | 0.055146 | 0.055146 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1066 | 0.1066 | 0.1066 | 0.0 | 0.63 Other | | 0.0128 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436232 ave 436232 max 436232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436232 Ave neighs/atom = 218.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.489537317881, Press = 0.474941655151517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7891.979 -7891.979 -7958.568 -7958.568 257.70644 257.70644 23347.437 23347.437 1740.2443 1740.2443 133000 -7891.2421 -7891.2421 -7956.4267 -7956.4267 252.27084 252.27084 23409.615 23409.615 -2310.1797 -2310.1797 Loop time of 17.3786 on 1 procs for 1000 steps with 2000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.542 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.222 | 17.222 | 17.222 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035662 | 0.035662 | 0.035662 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.62 Other | | 0.01265 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438422 ave 438422 max 438422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438422 Ave neighs/atom = 219.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.484616379829, Press = -0.419975122417688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7891.2421 -7891.2421 -7956.4267 -7956.4267 252.27084 252.27084 23409.615 23409.615 -2310.1797 -2310.1797 134000 -7892.3295 -7892.3295 -7957.796 -7957.796 253.36214 253.36214 23350.386 23350.386 1764.5112 1764.5112 Loop time of 17.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.749 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.728 | 17.728 | 17.728 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095065 | 0.095065 | 0.095065 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.57 Other | | 0.01326 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434082 ave 434082 max 434082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434082 Ave neighs/atom = 217.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.486362838383, Press = 0.136686415812144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7892.3295 -7892.3295 -7957.796 -7957.796 253.36214 253.36214 23350.386 23350.386 1764.5112 1764.5112 135000 -7889.3609 -7889.3609 -7955.3039 -7955.3039 255.20644 255.20644 23393.94 23393.94 -1089.7882 -1089.7882 Loop time of 18.9193 on 1 procs for 1000 steps with 2000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.856 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.723 | 18.723 | 18.723 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055698 | 0.055698 | 0.055698 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12808 | 0.12808 | 0.12808 | 0.0 | 0.68 Other | | 0.01299 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438326 ave 438326 max 438326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438326 Ave neighs/atom = 219.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.504017380821, Press = -0.231746907227223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7889.3609 -7889.3609 -7955.3039 -7955.3039 255.20644 255.20644 23393.94 23393.94 -1089.7882 -1089.7882 136000 -7891.4796 -7891.4796 -7957.0265 -7957.0265 253.67341 253.67341 23366.223 23366.223 836.28758 836.28758 Loop time of 20.0318 on 1 procs for 1000 steps with 2000 atoms Performance: 4.313 ns/day, 5.564 hours/ns, 49.921 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034952 | 0.034952 | 0.034952 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26857 | 0.26857 | 0.26857 | 0.0 | 1.34 Other | | 0.01285 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5599 ave 5599 max 5599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435284 ave 435284 max 435284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435284 Ave neighs/atom = 217.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.50707973167, Press = 0.161766455534092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7891.4796 -7891.4796 -7957.0265 -7957.0265 253.67341 253.67341 23366.223 23366.223 836.28758 836.28758 137000 -7894.4006 -7894.4006 -7958.775 -7958.775 249.13554 249.13554 23397.19 23397.19 -1761.2576 -1761.2576 Loop time of 18.9205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.853 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.643 | 18.643 | 18.643 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11555 | 0.11555 | 0.11555 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 0.79 Other | | 0.01334 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5601 ave 5601 max 5601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437150 ave 437150 max 437150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437150 Ave neighs/atom = 218.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.5054553042, Press = -0.375882091907294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7894.4006 -7894.4006 -7958.775 -7958.775 249.13554 249.13554 23397.19 23397.19 -1761.2576 -1761.2576 138000 -7891.0679 -7891.0679 -7957.6644 -7957.6644 257.73503 257.73503 23342.793 23342.793 2327.4687 2327.4687 Loop time of 17.3355 on 1 procs for 1000 steps with 2000 atoms Performance: 4.984 ns/day, 4.815 hours/ns, 57.685 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.118 | 17.118 | 17.118 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076482 | 0.076482 | 0.076482 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10779 | 0.10779 | 0.10779 | 0.0 | 0.62 Other | | 0.033 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5580 ave 5580 max 5580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435004 ave 435004 max 435004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435004 Ave neighs/atom = 217.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.491610447403, Press = 0.0691222484601279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7891.0679 -7891.0679 -7957.6644 -7957.6644 257.73503 257.73503 23342.793 23342.793 2327.4687 2327.4687 139000 -7894.1765 -7894.1765 -7961.4415 -7961.4415 260.32253 260.32253 23376.359 23376.359 -337.39503 -337.39503 Loop time of 15.9007 on 1 procs for 1000 steps with 2000 atoms Performance: 5.434 ns/day, 4.417 hours/ns, 62.890 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.722 | 15.722 | 15.722 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035905 | 0.035905 | 0.035905 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12997 | 0.12997 | 0.12997 | 0.0 | 0.82 Other | | 0.01301 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438964 ave 438964 max 438964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438964 Ave neighs/atom = 219.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.473571983816, Press = 0.033619621090409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7894.1765 -7894.1765 -7961.4415 -7961.4415 260.32253 260.32253 23376.359 23376.359 -337.39503 -337.39503 140000 -7894.0044 -7894.0044 -7958.2779 -7958.2779 248.74514 248.74514 23379.757 23379.757 -798.57903 -798.57903 Loop time of 19.4966 on 1 procs for 1000 steps with 2000 atoms Performance: 4.432 ns/day, 5.416 hours/ns, 51.291 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.272 | 19.272 | 19.272 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065296 | 0.065296 | 0.065296 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14673 | 0.14673 | 0.14673 | 0.0 | 0.75 Other | | 0.01291 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436444 ave 436444 max 436444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436444 Ave neighs/atom = 218.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.467186798205, Press = -0.400267542309886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7894.0044 -7894.0044 -7958.2779 -7958.2779 248.74514 248.74514 23379.757 23379.757 -798.57903 -798.57903 141000 -7892.4884 -7892.4884 -7957.9743 -7957.9743 253.43727 253.43727 23356.452 23356.452 980.85789 980.85789 Loop time of 15.7511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.485 ns/day, 4.375 hours/ns, 63.488 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.534 | 15.534 | 15.534 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076302 | 0.076302 | 0.076302 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12713 | 0.12713 | 0.12713 | 0.0 | 0.81 Other | | 0.01318 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614 ave 5614 max 5614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436594 ave 436594 max 436594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436594 Ave neighs/atom = 218.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.457711366217, Press = -0.135327574931393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -7892.4884 -7892.4884 -7957.9743 -7957.9743 253.43727 253.43727 23356.452 23356.452 980.85789 980.85789 142000 -7893.579 -7893.579 -7957.0264 -7957.0264 245.54825 245.54825 23395.422 23395.422 -1511.2905 -1511.2905 Loop time of 18.0479 on 1 procs for 1000 steps with 2000 atoms Performance: 4.787 ns/day, 5.013 hours/ns, 55.408 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.871 | 17.871 | 17.871 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035685 | 0.035685 | 0.035685 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 0.71 Other | | 0.01288 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437636 ave 437636 max 437636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437636 Ave neighs/atom = 218.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461953894103, Press = -0.149257899841755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -7893.579 -7893.579 -7957.0264 -7957.0264 245.54825 245.54825 23395.422 23395.422 -1511.2905 -1511.2905 143000 -7889.7201 -7889.7201 -7955.7972 -7955.7972 255.7252 255.7252 23346.991 23346.991 2110.0793 2110.0793 Loop time of 18.9508 on 1 procs for 1000 steps with 2000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.768 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.655 | 18.655 | 18.655 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13507 | 0.13507 | 0.13507 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.78 Other | | 0.01313 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434918 ave 434918 max 434918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434918 Ave neighs/atom = 217.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.472784068041, Press = -0.297150737138116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -7889.7201 -7889.7201 -7955.7972 -7955.7972 255.7252 255.7252 23346.991 23346.991 2110.0793 2110.0793 144000 -7892.5132 -7892.5132 -7958.0106 -7958.0106 253.4816 253.4816 23391.924 23391.924 -1582.0734 -1582.0734 Loop time of 18.3315 on 1 procs for 1000 steps with 2000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.551 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 18.085 | 18.085 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056139 | 0.056139 | 0.056139 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15788 | 0.15788 | 0.15788 | 0.0 | 0.86 Other | | 0.03289 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438466 ave 438466 max 438466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438466 Ave neighs/atom = 219.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.487483609195, Press = 0.244173658953087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -7892.5132 -7892.5132 -7958.0106 -7958.0106 253.4816 253.4816 23391.924 23391.924 -1582.0734 -1582.0734 145000 -7889.661 -7889.661 -7956.3149 -7956.3149 257.95736 257.95736 23372.419 23372.419 150.17667 150.17667 Loop time of 16.4975 on 1 procs for 1000 steps with 2000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.615 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.262 | 16.262 | 16.262 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055848 | 0.055848 | 0.055848 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.89 Other | | 0.03261 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435218 ave 435218 max 435218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435218 Ave neighs/atom = 217.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.49082802006, Press = -0.665080986956893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -7889.661 -7889.661 -7956.3149 -7956.3149 257.95736 257.95736 23372.419 23372.419 150.17667 150.17667 146000 -7892.7917 -7892.7917 -7957.0876 -7957.0876 248.83192 248.83192 23374.565 23374.565 -19.282048 -19.282048 Loop time of 21.8724 on 1 procs for 1000 steps with 2000 atoms Performance: 3.950 ns/day, 6.076 hours/ns, 45.720 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.537 | 21.537 | 21.537 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096165 | 0.096165 | 0.096165 | 0.0 | 0.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22641 | 0.22641 | 0.22641 | 0.0 | 1.04 Other | | 0.01277 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436774 ave 436774 max 436774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436774 Ave neighs/atom = 218.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.482050527164, Press = 0.249877761582848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -7892.7917 -7892.7917 -7957.0876 -7957.0876 248.83192 248.83192 23374.565 23374.565 -19.282048 -19.282048 147000 -7890.9538 -7890.9538 -7957.4762 -7957.4762 257.44874 257.44874 23389.182 23389.182 -821.57752 -821.57752 Loop time of 21.9825 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.106 hours/ns, 45.491 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.728 | 21.728 | 21.728 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 0.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18633 | 0.18633 | 0.18633 | 0.0 | 0.85 Other | | 0.03274 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436420 ave 436420 max 436420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436420 Ave neighs/atom = 218.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.47252034907, Press = -0.33843286316155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -7890.9538 -7890.9538 -7957.4762 -7957.4762 257.44874 257.44874 23389.182 23389.182 -821.57752 -821.57752 148000 -7892.6428 -7892.6428 -7958.9997 -7958.9997 256.80792 256.80792 23363.193 23363.193 737.85168 737.85168 Loop time of 21.6207 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.252 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.356 | 21.356 | 21.356 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075229 | 0.075229 | 0.075229 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17638 | 0.17638 | 0.17638 | 0.0 | 0.82 Other | | 0.01282 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435388 ave 435388 max 435388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435388 Ave neighs/atom = 217.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.470777263003, Press = -0.00810017027150836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -7892.6428 -7892.6428 -7958.9997 -7958.9997 256.80792 256.80792 23363.193 23363.193 737.85168 737.85168 149000 -7893.0327 -7893.0327 -7957.5847 -7957.5847 249.82282 249.82282 23394.873 23394.873 -1321.6125 -1321.6125 Loop time of 22.4655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.513 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.233 | 22.233 | 22.233 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055161 | 0.055161 | 0.055161 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14486 | 0.14486 | 0.14486 | 0.0 | 0.64 Other | | 0.03263 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437440 ave 437440 max 437440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437440 Ave neighs/atom = 218.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.483730855388, Press = -0.36138307489224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -7893.0327 -7893.0327 -7957.5847 -7957.5847 249.82282 249.82282 23394.873 23394.873 -1321.6125 -1321.6125 150000 -7889.6027 -7889.6027 -7957.549 -7957.549 262.95922 262.95922 23370.365 23370.365 306.50462 306.50462 Loop time of 22.4912 on 1 procs for 1000 steps with 2000 atoms Performance: 3.841 ns/day, 6.248 hours/ns, 44.462 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.238 | 22.238 | 22.238 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054586 | 0.054586 | 0.054586 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18563 | 0.18563 | 0.18563 | 0.0 | 0.83 Other | | 0.01272 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5574 ave 5574 max 5574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435480 ave 435480 max 435480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435480 Ave neighs/atom = 217.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.486882342699, Press = -0.0399391334636708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -7889.6027 -7889.6027 -7957.549 -7957.549 262.95922 262.95922 23370.365 23370.365 306.50462 306.50462 151000 -7892.4172 -7892.4172 -7959.1041 -7959.1041 258.0855 258.0855 23381.867 23381.867 -699.78471 -699.78471 Loop time of 22.0873 on 1 procs for 1000 steps with 2000 atoms Performance: 3.912 ns/day, 6.135 hours/ns, 45.275 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13615 | 0.13615 | 0.13615 | 0.0 | 0.62 Other | | 0.03273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436644 ave 436644 max 436644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436644 Ave neighs/atom = 218.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.48291771355, Press = -0.334850588173746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -7892.4172 -7892.4172 -7959.1041 -7959.1041 258.0855 258.0855 23381.867 23381.867 -699.78471 -699.78471 152000 -7894.0553 -7894.0553 -7958.7272 -7958.7272 250.28692 250.28692 23374.539 23374.539 -298.56739 -298.56739 Loop time of 18.0863 on 1 procs for 1000 steps with 2000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.290 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.84 | 17.84 | 17.84 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07579 | 0.07579 | 0.07579 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15719 | 0.15719 | 0.15719 | 0.0 | 0.87 Other | | 0.01296 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435988 ave 435988 max 435988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435988 Ave neighs/atom = 217.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.471649382292, Press = 0.111241300403094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -7894.0553 -7894.0553 -7958.7272 -7958.7272 250.28692 250.28692 23374.539 23374.539 -298.56739 -298.56739 153000 -7888.0535 -7888.0535 -7955.5045 -7955.5045 261.04217 261.04217 23373.478 23373.478 206.61644 206.61644 Loop time of 18.0533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.392 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.838 | 17.838 | 17.838 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035537 | 0.035537 | 0.035537 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 0.81 Other | | 0.03305 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614 ave 5614 max 5614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436612 ave 436612 max 436612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436612 Ave neighs/atom = 218.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.478233074695, Press = -0.450914322930119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -7888.0535 -7888.0535 -7955.5045 -7955.5045 261.04217 261.04217 23373.478 23373.478 206.61644 206.61644 154000 -7893.003 -7893.003 -7957.1562 -7957.1562 248.27975 248.27975 23370.813 23370.813 -47.259439 -47.259439 Loop time of 18.7052 on 1 procs for 1000 steps with 2000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.461 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.492 | 18.492 | 18.492 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054637 | 0.054637 | 0.054637 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14611 | 0.14611 | 0.14611 | 0.0 | 0.78 Other | | 0.01249 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436596 ave 436596 max 436596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436596 Ave neighs/atom = 218.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.485463114896, Press = 0.355950301921353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -7893.003 -7893.003 -7957.1562 -7957.1562 248.27975 248.27975 23370.813 23370.813 -47.259439 -47.259439 155000 -7890.626 -7890.626 -7958.9125 -7958.9125 264.27582 264.27582 23399.203 23399.203 -1822.4683 -1822.4683 Loop time of 16.5829 on 1 procs for 1000 steps with 2000 atoms Performance: 5.210 ns/day, 4.606 hours/ns, 60.303 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.389 | 16.389 | 16.389 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074798 | 0.074798 | 0.074798 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086012 | 0.086012 | 0.086012 | 0.0 | 0.52 Other | | 0.03279 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436920 ave 436920 max 436920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436920 Ave neighs/atom = 218.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.493410283129, Press = -0.671916028125062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -7890.626 -7890.626 -7958.9125 -7958.9125 264.27582 264.27582 23399.203 23399.203 -1822.4683 -1822.4683 156000 -7893.4967 -7893.4967 -7957.8251 -7957.8251 248.95779 248.95779 23352.045 23352.045 1483.4283 1483.4283 Loop time of 16.4469 on 1 procs for 1000 steps with 2000 atoms Performance: 5.253 ns/day, 4.569 hours/ns, 60.802 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.279 | 16.279 | 16.279 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039002 | 0.039002 | 0.039002 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086237 | 0.086237 | 0.086237 | 0.0 | 0.52 Other | | 0.04286 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5588 ave 5588 max 5588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434872 ave 434872 max 434872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434872 Ave neighs/atom = 217.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.487248893754, Press = 0.218621833406542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -7893.4967 -7893.4967 -7957.8251 -7957.8251 248.95779 248.95779 23352.045 23352.045 1483.4283 1483.4283 157000 -7891.0606 -7891.0606 -7956.5157 -7956.5157 253.31816 253.31816 23393.419 23393.419 -1357.5115 -1357.5115 Loop time of 14.9939 on 1 procs for 1000 steps with 2000 atoms Performance: 5.762 ns/day, 4.165 hours/ns, 66.694 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.829 | 14.829 | 14.829 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0454 | 0.0454 | 0.0454 | 0.0 | 0.30 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.71 Other | | 0.01298 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437872 ave 437872 max 437872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437872 Ave neighs/atom = 218.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.476440157342, Press = -0.272576282094034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -7891.0606 -7891.0606 -7956.5157 -7956.5157 253.31816 253.31816 23393.419 23393.419 -1357.5115 -1357.5115 158000 -7892.5603 -7892.5603 -7958.0047 -7958.0047 253.27631 253.27631 23343.184 23343.184 2107.5103 2107.5103 Loop time of 19.8592 on 1 procs for 1000 steps with 2000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.355 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.602 | 19.602 | 19.602 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075457 | 0.075457 | 0.075457 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16818 | 0.16818 | 0.16818 | 0.0 | 0.85 Other | | 0.01304 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5599 ave 5599 max 5599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435384 ave 435384 max 435384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435384 Ave neighs/atom = 217.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.465677183764, Press = 0.0493192714109122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -7892.5603 -7892.5603 -7958.0047 -7958.0047 253.27631 253.27631 23343.184 23343.184 2107.5103 2107.5103 159000 -7892.8669 -7892.8669 -7957.7409 -7957.7409 251.06915 251.06915 23410.184 23410.184 -2636.118 -2636.118 Loop time of 19.0315 on 1 procs for 1000 steps with 2000 atoms Performance: 4.540 ns/day, 5.287 hours/ns, 52.544 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.794 | 18.794 | 18.794 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056353 | 0.056353 | 0.056353 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.78 Other | | 0.03292 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438518 ave 438518 max 438518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438518 Ave neighs/atom = 219.259 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.464655492631, Press = 0.0306477542236987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -7892.8669 -7892.8669 -7957.7409 -7957.7409 251.06915 251.06915 23410.184 23410.184 -2636.118 -2636.118 160000 -7891.3823 -7891.3823 -7959.4361 -7959.4361 263.37539 263.37539 23366.159 23366.159 623.52253 623.52253 Loop time of 17.5048 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.127 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.327 | 17.327 | 17.327 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036724 | 0.036724 | 0.036724 | 0.0 | 0.21 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.62 Other | | 0.03334 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434090 ave 434090 max 434090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434090 Ave neighs/atom = 217.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.447591362827, Press = -0.0755306919851314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -7891.3823 -7891.3823 -7959.4361 -7959.4361 263.37539 263.37539 23366.159 23366.159 623.52253 623.52253 161000 -7894.314 -7894.314 -7958.812 -7958.812 249.6139 249.6139 23364.251 23364.251 426.66734 426.66734 Loop time of 16.7938 on 1 procs for 1000 steps with 2000 atoms Performance: 5.145 ns/day, 4.665 hours/ns, 59.546 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.556 | 16.556 | 16.556 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056587 | 0.056587 | 0.056587 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.88 Other | | 0.03281 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437334 ave 437334 max 437334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437334 Ave neighs/atom = 218.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.439194441984, Press = -0.18390925141021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -7894.314 -7894.314 -7958.812 -7958.812 249.6139 249.6139 23364.251 23364.251 426.66734 426.66734 162000 -7890.8622 -7890.8622 -7956.1674 -7956.1674 252.73789 252.73789 23353.962 23353.962 1301.0648 1301.0648 Loop time of 17.7052 on 1 procs for 1000 steps with 2000 atoms Performance: 4.880 ns/day, 4.918 hours/ns, 56.480 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055845 | 0.055845 | 0.055845 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.61 Other | | 0.01351 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437218 ave 437218 max 437218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437218 Ave neighs/atom = 218.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.433147376556, Press = 0.070378476842793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -7890.8622 -7890.8622 -7956.1674 -7956.1674 252.73789 252.73789 23353.962 23353.962 1301.0648 1301.0648 163000 -7889.7375 -7889.7375 -7956.6476 -7956.6476 258.94933 258.94933 23417.484 23417.484 -3202.0885 -3202.0885 Loop time of 17.9445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.727 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.727 | 17.727 | 17.727 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076176 | 0.076176 | 0.076176 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12834 | 0.12834 | 0.12834 | 0.0 | 0.72 Other | | 0.01332 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437958 ave 437958 max 437958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437958 Ave neighs/atom = 218.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.432258211311, Press = -0.253956246690733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -7889.7375 -7889.7375 -7956.6476 -7956.6476 258.94933 258.94933 23417.484 23417.484 -3202.0885 -3202.0885 164000 -7891.3153 -7891.3153 -7956.6954 -7956.6954 253.02752 253.02752 23348.178 23348.178 1620.7525 1620.7525 Loop time of 15.5718 on 1 procs for 1000 steps with 2000 atoms Performance: 5.548 ns/day, 4.325 hours/ns, 64.219 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.413 | 15.413 | 15.413 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055502 | 0.055502 | 0.055502 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.09012 | 0.09012 | 0.09012 | 0.0 | 0.58 Other | | 0.01273 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5573 ave 5573 max 5573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433552 ave 433552 max 433552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433552 Ave neighs/atom = 216.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.449010761931, Press = -0.24305723609359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -7891.3153 -7891.3153 -7956.6954 -7956.6954 253.02752 253.02752 23348.178 23348.178 1620.7525 1620.7525 165000 -7891.8392 -7891.8392 -7957.412 -7957.412 253.77362 253.77362 23396.761 23396.761 -2032.2825 -2032.2825 Loop time of 17.448 on 1 procs for 1000 steps with 2000 atoms Performance: 4.952 ns/day, 4.847 hours/ns, 57.313 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.251 | 17.251 | 17.251 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075692 | 0.075692 | 0.075692 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 0.62 Other | | 0.01287 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438100 ave 438100 max 438100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438100 Ave neighs/atom = 219.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.449160434037, Press = 0.0114756789714845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -7891.8392 -7891.8392 -7957.412 -7957.412 253.77362 253.77362 23396.761 23396.761 -2032.2825 -2032.2825 166000 -7893.7376 -7893.7376 -7959.9885 -7959.9885 256.39779 256.39779 23320.323 23320.323 3364.9019 3364.9019 Loop time of 14.905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.797 ns/day, 4.140 hours/ns, 67.091 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.739 | 14.739 | 14.739 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054997 | 0.054997 | 0.054997 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.098461 | 0.098461 | 0.098461 | 0.0 | 0.66 Other | | 0.01263 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5591 ave 5591 max 5591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434990 ave 434990 max 434990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434990 Ave neighs/atom = 217.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.45729396791, Press = -0.417717993867882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -7893.7376 -7893.7376 -7959.9885 -7959.9885 256.39779 256.39779 23320.323 23320.323 3364.9019 3364.9019 167000 -7891.1251 -7891.1251 -7956.439 -7956.439 252.77144 252.77144 23406.021 23406.021 -2247.4317 -2247.4317 Loop time of 18.1155 on 1 procs for 1000 steps with 2000 atoms Performance: 4.769 ns/day, 5.032 hours/ns, 55.201 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.818 | 17.818 | 17.818 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075581 | 0.075581 | 0.075581 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2087 | 0.2087 | 0.2087 | 0.0 | 1.15 Other | | 0.01307 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5603 ave 5603 max 5603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440392 ave 440392 max 440392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440392 Ave neighs/atom = 220.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.44868306625, Press = 0.351375063307262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -7891.1251 -7891.1251 -7956.439 -7956.439 252.77144 252.77144 23406.021 23406.021 -2247.4317 -2247.4317 168000 -7894.9144 -7894.9144 -7958.4591 -7958.4591 245.92442 245.92442 23361.568 23361.568 325.65112 325.65112 Loop time of 15.2036 on 1 procs for 1000 steps with 2000 atoms Performance: 5.683 ns/day, 4.223 hours/ns, 65.774 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.046 | 15.046 | 15.046 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035362 | 0.035362 | 0.035362 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.72 Other | | 0.01308 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434600 ave 434600 max 434600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434600 Ave neighs/atom = 217.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.437120522157, Press = -0.382335942954664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -7894.9144 -7894.9144 -7958.4591 -7958.4591 245.92442 245.92442 23361.568 23361.568 325.65112 325.65112 169000 -7890.2546 -7890.2546 -7956.8532 -7956.8532 257.74369 257.74369 23382.563 23382.563 -510.76213 -510.76213 Loop time of 17.5899 on 1 procs for 1000 steps with 2000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.851 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.394 | 17.394 | 17.394 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035906 | 0.035906 | 0.035906 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.61 Other | | 0.05298 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437340 ave 437340 max 437340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437340 Ave neighs/atom = 218.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.431211563295, Press = 0.228439732660706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -7890.2546 -7890.2546 -7956.8532 -7956.8532 257.74369 257.74369 23382.563 23382.563 -510.76213 -510.76213 170000 -7894.8751 -7894.8751 -7959.5685 -7959.5685 250.37015 250.37015 23367.456 23367.456 28.752197 28.752197 Loop time of 17.5711 on 1 procs for 1000 steps with 2000 atoms Performance: 4.917 ns/day, 4.881 hours/ns, 56.912 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.356 | 17.356 | 17.356 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055595 | 0.055595 | 0.055595 | 0.0 | 0.32 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.84 Other | | 0.01288 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436228 ave 436228 max 436228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436228 Ave neighs/atom = 218.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.417956505261, Press = -0.314835919098663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -7894.8751 -7894.8751 -7959.5685 -7959.5685 250.37015 250.37015 23367.456 23367.456 28.752197 28.752197 171000 -7892.6152 -7892.6152 -7956.892 -7956.892 248.75794 248.75794 23351.655 23351.655 1282.5346 1282.5346 Loop time of 19.121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.299 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.822 | 18.822 | 18.822 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09669 | 0.09669 | 0.09669 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17039 | 0.17039 | 0.17039 | 0.0 | 0.89 Other | | 0.03208 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606 ave 5606 max 5606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437158 ave 437158 max 437158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437158 Ave neighs/atom = 218.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410924485762, Press = 0.16096844647728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -7892.6152 -7892.6152 -7956.892 -7956.892 248.75794 248.75794 23351.655 23351.655 1282.5346 1282.5346 172000 -7890.5179 -7890.5179 -7955.5175 -7955.5175 251.55513 251.55513 23385.933 23385.933 -699.99032 -699.99032 Loop time of 20.4843 on 1 procs for 1000 steps with 2000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.818 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.225 | 20.225 | 20.225 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11712 | 0.11712 | 0.11712 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.63 Other | | 0.01299 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437982 ave 437982 max 437982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437982 Ave neighs/atom = 218.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.397856474842, Press = -0.0995185582648715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -7890.5179 -7890.5179 -7955.5175 -7955.5175 251.55513 251.55513 23385.933 23385.933 -699.99032 -699.99032 173000 -7893.085 -7893.085 -7958.7105 -7958.7105 253.97768 253.97768 23374.023 23374.023 -191.01547 -191.01547 Loop time of 18.6702 on 1 procs for 1000 steps with 2000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.561 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.385 | 18.385 | 18.385 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057542 | 0.057542 | 0.057542 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21426 | 0.21426 | 0.21426 | 0.0 | 1.15 Other | | 0.01347 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435748 ave 435748 max 435748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435748 Ave neighs/atom = 217.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.402302324151, Press = -0.0512701130768521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -7893.085 -7893.085 -7958.7105 -7958.7105 253.97768 253.97768 23374.023 23374.023 -191.01547 -191.01547 174000 -7891.5103 -7891.5103 -7957.8854 -7957.8854 256.87854 256.87854 23363.945 23363.945 621.29956 621.29956 Loop time of 20.3615 on 1 procs for 1000 steps with 2000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.112 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.001 | 20.001 | 20.001 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 0.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21006 | 0.21006 | 0.21006 | 0.0 | 1.03 Other | | 0.01323 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609 ave 5609 max 5609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436562 ave 436562 max 436562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436562 Ave neighs/atom = 218.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.407525918456, Press = -0.0947586440311256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -7891.5103 -7891.5103 -7957.8854 -7957.8854 256.87854 256.87854 23363.945 23363.945 621.29956 621.29956 175000 -7893.4821 -7893.4821 -7958.6714 -7958.6714 252.28907 252.28907 23379.163 23379.163 -685.54635 -685.54635 Loop time of 24.0548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.592 ns/day, 6.682 hours/ns, 41.572 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.633 | 23.633 | 23.633 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1565 | 0.1565 | 0.1565 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 1.04 Other | | 0.01422 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437204 ave 437204 max 437204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437204 Ave neighs/atom = 218.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.407896265561, Press = 0.0962870958860095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -7893.4821 -7893.4821 -7958.6714 -7958.6714 252.28907 252.28907 23379.163 23379.163 -685.54635 -685.54635 176000 -7892.5225 -7892.5225 -7957.287 -7957.287 250.64554 250.64554 23396.795 23396.795 -1395.5599 -1395.5599 Loop time of 23.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.664 ns/day, 6.550 hours/ns, 42.410 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.271 | 23.271 | 23.271 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076351 | 0.076351 | 0.076351 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.19885 | 0.19885 | 0.19885 | 0.0 | 0.84 Other | | 0.03329 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436392 ave 436392 max 436392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436392 Ave neighs/atom = 218.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394086918926, Press = -0.528059464180962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -7892.5225 -7892.5225 -7957.287 -7957.287 250.64554 250.64554 23396.795 23396.795 -1395.5599 -1395.5599 177000 -7891.4143 -7891.4143 -7957.6248 -7957.6248 256.24167 256.24167 23347.312 23347.312 1767.3035 1767.3035 Loop time of 22.6541 on 1 procs for 1000 steps with 2000 atoms Performance: 3.814 ns/day, 6.293 hours/ns, 44.142 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.394 | 22.394 | 22.394 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076124 | 0.076124 | 0.076124 | 0.0 | 0.34 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.17039 | 0.17039 | 0.17039 | 0.0 | 0.75 Other | | 0.01313 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434968 ave 434968 max 434968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434968 Ave neighs/atom = 217.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.398134929007, Press = -0.00876509153990566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -7891.4143 -7891.4143 -7957.6248 -7957.6248 256.24167 256.24167 23347.312 23347.312 1767.3035 1767.3035 178000 -7893.1167 -7893.1167 -7959.3625 -7959.3625 256.37827 256.37827 23382.896 23382.896 -596.27729 -596.27729 Loop time of 22.1682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 45.110 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.896 | 21.896 | 21.896 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097139 | 0.097139 | 0.097139 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.73 Other | | 0.01393 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438414 ave 438414 max 438414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438414 Ave neighs/atom = 219.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394784138944, Press = -0.130697189944677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -7893.1167 -7893.1167 -7959.3625 -7959.3625 256.37827 256.37827 23382.896 23382.896 -596.27729 -596.27729 179000 -7891.3599 -7891.3599 -7956.6264 -7956.6264 252.58803 252.58803 23372.887 23372.887 78.760639 78.760639 Loop time of 26.4043 on 1 procs for 1000 steps with 2000 atoms Performance: 3.272 ns/day, 7.335 hours/ns, 37.873 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.08 | 26.08 | 26.08 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068097 | 0.068097 | 0.068097 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24299 | 0.24299 | 0.24299 | 0.0 | 0.92 Other | | 0.01354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435948 ave 435948 max 435948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435948 Ave neighs/atom = 217.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394287385538, Press = -0.0926465165957379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -7891.3599 -7891.3599 -7956.6264 -7956.6264 252.58803 252.58803 23372.887 23372.887 78.760639 78.760639 180000 -7890.5671 -7890.5671 -7956.7583 -7956.7583 256.16687 256.16687 23401.327 23401.327 -1685.3055 -1685.3055 Loop time of 26.0801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.313 ns/day, 7.244 hours/ns, 38.343 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.723 | 25.723 | 25.723 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076814 | 0.076814 | 0.076814 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20678 | 0.20678 | 0.20678 | 0.0 | 0.79 Other | | 0.0736 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436310 ave 436310 max 436310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436310 Ave neighs/atom = 218.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389715221503, Press = -0.357990274132326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -7890.5671 -7890.5671 -7956.7583 -7956.7583 256.16687 256.16687 23401.327 23401.327 -1685.3055 -1685.3055 181000 -7891.6196 -7891.6196 -7957.3299 -7957.3299 254.30542 254.30542 23323.788 23323.788 3347.6728 3347.6728 Loop time of 26.5143 on 1 procs for 1000 steps with 2000 atoms Performance: 3.259 ns/day, 7.365 hours/ns, 37.715 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.174 | 26.174 | 26.174 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18997 | 0.18997 | 0.18997 | 0.0 | 0.72 Other | | 0.0336 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434512 ave 434512 max 434512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434512 Ave neighs/atom = 217.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.380361308731, Press = 0.0250547139451541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -7891.6196 -7891.6196 -7957.3299 -7957.3299 254.30542 254.30542 23323.788 23323.788 3347.6728 3347.6728 182000 -7890.0126 -7890.0126 -7956.4228 -7956.4228 257.01422 257.01422 23411.688 23411.688 -2391.9103 -2391.9103 Loop time of 25.9854 on 1 procs for 1000 steps with 2000 atoms Performance: 3.325 ns/day, 7.218 hours/ns, 38.483 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.583 | 25.583 | 25.583 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096842 | 0.096842 | 0.096842 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27199 | 0.27199 | 0.27199 | 0.0 | 1.05 Other | | 0.03368 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440088 ave 440088 max 440088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440088 Ave neighs/atom = 220.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.373046979817, Press = -0.0331611105991866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -7890.0126 -7890.0126 -7956.4228 -7956.4228 257.01422 257.01422 23411.688 23411.688 -2391.9103 -2391.9103 183000 -7891.6089 -7891.6089 -7959.3309 -7959.3309 262.0911 262.0911 23348.102 23348.102 1694.6994 1694.6994 Loop time of 25.5359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.383 ns/day, 7.093 hours/ns, 39.161 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.125 | 25.125 | 25.125 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05677 | 0.05677 | 0.05677 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30048 | 0.30048 | 0.30048 | 0.0 | 1.18 Other | | 0.05364 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606 ave 5606 max 5606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433820 ave 433820 max 433820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433820 Ave neighs/atom = 216.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.378559648592, Press = -0.19003775480336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -7891.6089 -7891.6089 -7959.3309 -7959.3309 262.0911 262.0911 23348.102 23348.102 1694.6994 1694.6994 184000 -7890.2295 -7890.2295 -7956.6925 -7956.6925 257.21845 257.21845 23414.176 23414.176 -2588.2351 -2588.2351 Loop time of 24.8487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.243 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.562 | 24.562 | 24.562 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056636 | 0.056636 | 0.056636 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17641 | 0.17641 | 0.17641 | 0.0 | 0.71 Other | | 0.05362 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438532 ave 438532 max 438532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438532 Ave neighs/atom = 219.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.381762679264, Press = 0.225595535536064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -7890.2295 -7890.2295 -7956.6925 -7956.6925 257.21845 257.21845 23414.176 23414.176 -2588.2351 -2588.2351 185000 -7893.9445 -7893.9445 -7960.1569 -7960.1569 256.24872 256.24872 23364.823 23364.823 338.78219 338.78219 Loop time of 26.0048 on 1 procs for 1000 steps with 2000 atoms Performance: 3.322 ns/day, 7.224 hours/ns, 38.454 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.705 | 25.705 | 25.705 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075936 | 0.075936 | 0.075936 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20982 | 0.20982 | 0.20982 | 0.0 | 0.81 Other | | 0.01398 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5580 ave 5580 max 5580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433684 ave 433684 max 433684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433684 Ave neighs/atom = 216.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.383468095003, Press = -0.350630733414739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -7893.9445 -7893.9445 -7960.1569 -7960.1569 256.24872 256.24872 23364.823 23364.823 338.78219 338.78219 186000 -7890.6267 -7890.6267 -7957.3779 -7957.3779 258.33407 258.33407 23369.22 23369.22 427.1221 427.1221 Loop time of 25.9459 on 1 procs for 1000 steps with 2000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.542 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.612 | 25.612 | 25.612 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037531 | 0.037531 | 0.037531 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 1.09 Other | | 0.01368 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584 ave 5584 max 5584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437446 ave 437446 max 437446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437446 Ave neighs/atom = 218.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.377296728395, Press = 0.14897135912754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -7890.6267 -7890.6267 -7957.3779 -7957.3779 258.33407 258.33407 23369.22 23369.22 427.1221 427.1221 187000 -7894.3776 -7894.3776 -7959.1742 -7959.1742 250.76942 250.76942 23378.767 23378.767 -421.20507 -421.20507 Loop time of 26.2849 on 1 procs for 1000 steps with 2000 atoms Performance: 3.287 ns/day, 7.301 hours/ns, 38.045 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.963 | 25.963 | 25.963 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077666 | 0.077666 | 0.077666 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23 | 0.23 | 0.23 | 0.0 | 0.88 Other | | 0.01376 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436572 ave 436572 max 436572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436572 Ave neighs/atom = 218.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.369624726453, Press = -0.287745721728606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -7894.3776 -7894.3776 -7959.1742 -7959.1742 250.76942 250.76942 23378.767 23378.767 -421.20507 -421.20507 188000 -7891.5667 -7891.5667 -7957.0709 -7957.0709 253.50806 253.50806 23371.162 23371.162 189.61441 189.61441 Loop time of 25.4691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.392 ns/day, 7.075 hours/ns, 39.263 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.116 | 25.116 | 25.116 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19131 | 0.19131 | 0.19131 | 0.0 | 0.75 Other | | 0.01369 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5578 ave 5578 max 5578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436198 ave 436198 max 436198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436198 Ave neighs/atom = 218.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362658169136, Press = 0.16438488536937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -7891.5667 -7891.5667 -7957.0709 -7957.0709 253.50806 253.50806 23371.162 23371.162 189.61441 189.61441 189000 -7892.4896 -7892.4896 -7959.2381 -7959.2381 258.32361 258.32361 23387.36 23387.36 -852.23561 -852.23561 Loop time of 25.842 on 1 procs for 1000 steps with 2000 atoms Performance: 3.343 ns/day, 7.178 hours/ns, 38.697 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.359 | 25.359 | 25.359 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09666 | 0.09666 | 0.09666 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31263 | 0.31263 | 0.31263 | 0.0 | 1.21 Other | | 0.07377 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436684 ave 436684 max 436684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436684 Ave neighs/atom = 218.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364061619579, Press = -0.41423649047065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -7892.4896 -7892.4896 -7959.2381 -7959.2381 258.32361 258.32361 23387.36 23387.36 -852.23561 -852.23561 190000 -7887.7901 -7887.7901 -7955.5117 -7955.5117 262.08967 262.08967 23346.908 23346.908 2128.2303 2128.2303 Loop time of 27.3591 on 1 procs for 1000 steps with 2000 atoms Performance: 3.158 ns/day, 7.600 hours/ns, 36.551 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.018 | 27.018 | 27.018 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19144 | 0.19144 | 0.19144 | 0.0 | 0.70 Other | | 0.03362 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435744 ave 435744 max 435744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435744 Ave neighs/atom = 217.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.372753767706, Press = 0.275481892774566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -7887.7901 -7887.7901 -7955.5117 -7955.5117 262.08967 262.08967 23346.908 23346.908 2128.2303 2128.2303 191000 -7892.7656 -7892.7656 -7958.7143 -7958.7143 255.22831 255.22831 23400.806 23400.806 -1839.4601 -1839.4601 Loop time of 29.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.276 hours/ns, 33.565 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.458 | 29.458 | 29.458 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22386 | 0.22386 | 0.22386 | 0.0 | 0.75 Other | | 0.03431 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438282 ave 438282 max 438282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438282 Ave neighs/atom = 219.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37656116864, Press = -0.150095521719452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -7892.7656 -7892.7656 -7958.7143 -7958.7143 255.22831 255.22831 23400.806 23400.806 -1839.4601 -1839.4601 192000 -7892.4103 -7892.4103 -7957.8803 -7957.8803 253.37567 253.37567 23353.711 23353.711 1385.4458 1385.4458 Loop time of 31.029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.619 hours/ns, 32.228 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.556 | 30.556 | 30.556 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056979 | 0.056979 | 0.056979 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36239 | 0.36239 | 0.36239 | 0.0 | 1.17 Other | | 0.05368 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434876 ave 434876 max 434876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434876 Ave neighs/atom = 217.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378794305434, Press = -0.082831332641669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -7892.4103 -7892.4103 -7957.8803 -7957.8803 253.37567 253.37567 23353.711 23353.711 1385.4458 1385.4458 193000 -7889.65 -7889.65 -7955.9958 -7955.9958 256.76517 256.76517 23383.762 23383.762 -638.07808 -638.07808 Loop time of 30.8556 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.571 hours/ns, 32.409 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.35 | 30.35 | 30.35 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31362 | 0.31362 | 0.31362 | 0.0 | 1.02 Other | | 0.05394 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438132 ave 438132 max 438132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438132 Ave neighs/atom = 219.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.383133548662, Press = -0.0435920003087304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -7889.65 -7889.65 -7955.9958 -7955.9958 256.76517 256.76517 23383.762 23383.762 -638.07808 -638.07808 194000 -7893.5016 -7893.5016 -7960.5148 -7960.5148 259.34799 259.34799 23371.768 23371.768 44.823108 44.823108 Loop time of 31.3797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.717 hours/ns, 31.868 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.806 | 30.806 | 30.806 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29241 | 0.29241 | 0.29241 | 0.0 | 0.93 Other | | 0.1338 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435884 ave 435884 max 435884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435884 Ave neighs/atom = 217.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390744194545, Press = -0.0899655277577758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -7893.5016 -7893.5016 -7960.5148 -7960.5148 259.34799 259.34799 23371.768 23371.768 44.823108 44.823108 195000 -7892.2002 -7892.2002 -7956.0372 -7956.0372 247.05552 247.05552 23380.762 23380.762 -260.28812 -260.28812 Loop time of 31.6557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.729 ns/day, 8.793 hours/ns, 31.590 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.262 | 31.262 | 31.262 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056971 | 0.056971 | 0.056971 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30351 | 0.30351 | 0.30351 | 0.0 | 0.96 Other | | 0.03353 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437090 ave 437090 max 437090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437090 Ave neighs/atom = 218.545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392661235116, Press = -0.144346026479311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -7892.2002 -7892.2002 -7956.0372 -7956.0372 247.05552 247.05552 23380.762 23380.762 -260.28812 -260.28812 196000 -7892.1364 -7892.1364 -7957.9366 -7957.9366 254.65379 254.65379 23360.564 23360.564 884.9246 884.9246 Loop time of 32.2202 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.950 hours/ns, 31.036 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.872 | 31.872 | 31.872 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19574 | 0.19574 | 0.19574 | 0.0 | 0.61 Other | | 0.01404 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436198 ave 436198 max 436198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436198 Ave neighs/atom = 218.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.395099103007, Press = -0.0068848335373523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -7892.1364 -7892.1364 -7957.9366 -7957.9366 254.65379 254.65379 23360.564 23360.564 884.9246 884.9246 197000 -7895.0692 -7895.0692 -7959.0497 -7959.0497 247.61115 247.61115 23401.237 23401.237 -2096.1736 -2096.1736 Loop time of 31.7092 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.328 | 31.328 | 31.328 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096073 | 0.096073 | 0.096073 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27145 | 0.27145 | 0.27145 | 0.0 | 0.86 Other | | 0.01327 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437970 ave 437970 max 437970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437970 Ave neighs/atom = 218.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.383030824014, Press = -0.220649234535546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -7895.0692 -7895.0692 -7959.0497 -7959.0497 247.61115 247.61115 23401.237 23401.237 -2096.1736 -2096.1736 198000 -7891.5228 -7891.5228 -7957.9757 -7957.9757 257.17992 257.17992 23328.715 23328.715 3214.3694 3214.3694 Loop time of 30.8872 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.376 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.366 | 30.366 | 30.366 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.07 Other | | 0.03337 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584 ave 5584 max 5584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434620 ave 434620 max 434620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434620 Ave neighs/atom = 217.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.377388367365, Press = -0.0511520182619927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -7891.5228 -7891.5228 -7957.9757 -7957.9757 257.17992 257.17992 23328.715 23328.715 3214.3694 3214.3694 199000 -7891.0639 -7891.0639 -7956.7572 -7956.7572 254.24008 254.24008 23407.98 23407.98 -2240.2106 -2240.2106 Loop time of 30.1046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.870 ns/day, 8.362 hours/ns, 33.218 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.652 | 29.652 | 29.652 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27217 | 0.27217 | 0.27217 | 0.0 | 0.90 Other | | 0.03344 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439768 ave 439768 max 439768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439768 Ave neighs/atom = 219.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.368412751911, Press = 0.0847206361023234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -7891.0639 -7891.0639 -7956.7572 -7956.7572 254.24008 254.24008 23407.98 23407.98 -2240.2106 -2240.2106 200000 -7895.3473 -7895.3473 -7958.8654 -7958.8654 245.82141 245.82141 23375.404 23375.404 -400.04638 -400.04638 Loop time of 32.6776 on 1 procs for 1000 steps with 2000 atoms Performance: 2.644 ns/day, 9.077 hours/ns, 30.602 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.224 | 32.224 | 32.224 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10737 | 0.10737 | 0.10737 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31265 | 0.31265 | 0.31265 | 0.0 | 0.96 Other | | 0.03389 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5581 ave 5581 max 5581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434452 ave 434452 max 434452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434452 Ave neighs/atom = 217.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.365070390012, Press = -0.19055415381288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -7895.3473 -7895.3473 -7958.8654 -7958.8654 245.82141 245.82141 23375.404 23375.404 -400.04638 -400.04638 201000 -7891.7127 -7891.7127 -7957.8471 -7957.8471 255.94717 255.94717 23364.577 23364.577 514.54376 514.54376 Loop time of 35.0318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.731 hours/ns, 28.545 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.551 | 34.551 | 34.551 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31865 | 0.31865 | 0.31865 | 0.0 | 0.91 Other | | 0.03364 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5596 ave 5596 max 5596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436474 ave 436474 max 436474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436474 Ave neighs/atom = 218.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.356020577698, Press = -0.0821938007994087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -7891.7127 -7891.7127 -7957.8471 -7957.8471 255.94717 255.94717 23364.577 23364.577 514.54376 514.54376 202000 -7897.4531 -7897.4531 -7961.7603 -7961.7603 248.87532 248.87532 23364.346 23364.346 -48.71107 -48.71107 Loop time of 34.5882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.498 ns/day, 9.608 hours/ns, 28.912 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.15 | 34.15 | 34.15 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17852 | 0.17852 | 0.17852 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19538 | 0.19538 | 0.19538 | 0.0 | 0.56 Other | | 0.06402 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436944 ave 436944 max 436944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436944 Ave neighs/atom = 218.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 23373.4220237411 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0