# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519618335366251*${_u_distance} variable latticeconst_converted equal 3.519618335366251*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51961833536625 Lattice spacing in x,y,z = 3.51962 3.51962 3.51962 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000379086 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43600.0226057633 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43600.0226057633/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43600.0226057633/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43600.0226057633/(1*1*${_u_distance}) variable V0_metal equal 43600.0226057633/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43600.0226057633*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43600.0226057633 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.118 -17638.118 -17799.988 -17799.988 313.15 313.15 43600.023 43600.023 3965.7657 3965.7657 1000 -17459.379 -17459.379 -17632.512 -17632.512 334.93827 334.93827 44171.111 44171.111 -1870.5334 -1870.5334 Loop time of 38.0263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.563 hours/ns, 26.298 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.242 | 37.242 | 37.242 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23283 | 0.23283 | 0.23283 | 0.0 | 0.61 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.48004 | 0.48004 | 0.48004 | 0.0 | 1.26 Other | | 0.07123 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17459.379 -17459.379 -17632.512 -17632.512 334.93827 334.93827 44171.111 44171.111 -1870.5334 -1870.5334 2000 -17474.957 -17474.957 -17631.187 -17631.187 302.23929 302.23929 44105.718 44105.718 272.41084 272.41084 Loop time of 39.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.167 ns/day, 11.075 hours/ns, 25.083 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.003 | 39.003 | 39.003 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63121 | 0.63121 | 0.63121 | 0.0 | 1.58 Other | | 0.06549 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668676 ave 668676 max 668676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668676 Ave neighs/atom = 167.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17474.957 -17474.957 -17631.187 -17631.187 302.23929 302.23929 44105.718 44105.718 272.41084 272.41084 3000 -17467.296 -17467.296 -17631.441 -17631.441 317.54857 317.54857 44117.208 44117.208 121.86743 121.86743 Loop time of 41.3874 on 1 procs for 1000 steps with 4000 atoms Performance: 2.088 ns/day, 11.497 hours/ns, 24.162 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.712 | 40.712 | 40.712 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 0.47 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.44004 | 0.44004 | 0.44004 | 0.0 | 1.06 Other | | 0.04143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670122 ave 670122 max 670122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670122 Ave neighs/atom = 167.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17467.296 -17467.296 -17631.441 -17631.441 317.54857 317.54857 44117.208 44117.208 121.86743 121.86743 4000 -17470.737 -17470.737 -17634.772 -17634.772 317.33542 317.33542 44127.196 44127.196 -718.96875 -718.96875 Loop time of 39.9234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.164 ns/day, 11.090 hours/ns, 25.048 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.309 | 39.309 | 39.309 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1931 | 0.1931 | 0.1931 | 0.0 | 0.48 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.40027 | 0.40027 | 0.40027 | 0.0 | 1.00 Other | | 0.02129 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670158 ave 670158 max 670158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670158 Ave neighs/atom = 167.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17470.737 -17470.737 -17634.772 -17634.772 317.33542 317.33542 44127.196 44127.196 -718.96875 -718.96875 5000 -17468.816 -17468.816 -17631.488 -17631.488 314.69951 314.69951 44067.952 44067.952 1788.9138 1788.9138 Loop time of 40.2911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.144 ns/day, 11.192 hours/ns, 24.819 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.497 | 39.497 | 39.497 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23226 | 0.23226 | 0.23226 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5206 | 0.5206 | 0.5206 | 0.0 | 1.29 Other | | 0.04141 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669934 ave 669934 max 669934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669934 Ave neighs/atom = 167.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.019255920532, Press = -152.229827892964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17468.816 -17468.816 -17631.488 -17631.488 314.69951 314.69951 44067.952 44067.952 1788.9138 1788.9138 6000 -17470.042 -17470.042 -17627.077 -17627.077 303.79596 303.79596 44159.824 44159.824 -1350.8335 -1350.8335 Loop time of 40.0553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.126 hours/ns, 24.966 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.388 | 39.388 | 39.388 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093384 | 0.093384 | 0.093384 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49212 | 0.49212 | 0.49212 | 0.0 | 1.23 Other | | 0.08139 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671250 ave 671250 max 671250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671250 Ave neighs/atom = 167.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.649037454385, Press = -45.5446896542763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17470.042 -17470.042 -17627.077 -17627.077 303.79596 303.79596 44159.824 44159.824 -1350.8335 -1350.8335 7000 -17471.578 -17471.578 -17632.218 -17632.218 310.76958 310.76958 44101.493 44101.493 420.89424 420.89424 Loop time of 38.1303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.226 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.471 | 37.471 | 37.471 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1206 | 0.1206 | 0.1206 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49697 | 0.49697 | 0.49697 | 0.0 | 1.30 Other | | 0.04136 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668320 ave 668320 max 668320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668320 Ave neighs/atom = 167.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.311007395197, Press = 25.4627332829622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17471.578 -17471.578 -17632.218 -17632.218 310.76958 310.76958 44101.493 44101.493 420.89424 420.89424 8000 -17468.527 -17468.527 -17630.513 -17630.513 313.37256 313.37256 44087.456 44087.456 1167.3919 1167.3919 Loop time of 38.2008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.177 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.582 | 37.582 | 37.582 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38383 | 0.38383 | 0.38383 | 0.0 | 1.00 Other | | 0.04116 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670216 ave 670216 max 670216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670216 Ave neighs/atom = 167.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.991729767217, Press = -16.8156297495913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17468.527 -17468.527 -17630.513 -17630.513 313.37256 313.37256 44087.456 44087.456 1167.3919 1167.3919 9000 -17472.202 -17472.202 -17634.846 -17634.846 314.64568 314.64568 44146.541 44146.541 -1479.5164 -1479.5164 Loop time of 38.1817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.606 hours/ns, 26.191 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.321 | 37.321 | 37.321 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093784 | 0.093784 | 0.093784 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62517 | 0.62517 | 0.62517 | 0.0 | 1.64 Other | | 0.1417 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670608 ave 670608 max 670608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670608 Ave neighs/atom = 167.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.185103263568, Press = -3.27046440917626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17472.202 -17472.202 -17634.846 -17634.846 314.64568 314.64568 44146.541 44146.541 -1479.5164 -1479.5164 10000 -17467.625 -17467.625 -17630.911 -17630.911 315.88735 315.88735 44109.565 44109.565 316.78048 316.78048 Loop time of 38.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.656 hours/ns, 26.068 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.736 | 37.736 | 37.736 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093524 | 0.093524 | 0.093524 | 0.0 | 0.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.45427 | 0.45427 | 0.45427 | 0.0 | 1.18 Other | | 0.07803 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669214 ave 669214 max 669214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669214 Ave neighs/atom = 167.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.101295214578, Press = -0.269521859290029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17467.625 -17467.625 -17630.911 -17630.911 315.88735 315.88735 44109.565 44109.565 316.78048 316.78048 11000 -17468.787 -17468.787 -17630.55 -17630.55 312.94269 312.94269 44120.037 44120.037 -18.554732 -18.554732 Loop time of 38.2374 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.621 hours/ns, 26.152 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.406 | 37.406 | 37.406 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19386 | 0.19386 | 0.19386 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56557 | 0.56557 | 0.56557 | 0.0 | 1.48 Other | | 0.07172 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670758 ave 670758 max 670758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670758 Ave neighs/atom = 167.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89560781521, Press = -5.6911658206846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17468.787 -17468.787 -17630.55 -17630.55 312.94269 312.94269 44120.037 44120.037 -18.554732 -18.554732 12000 -17465.234 -17465.234 -17630.295 -17630.295 319.32204 319.32204 44129.734 44129.734 -331.25276 -331.25276 Loop time of 38.1613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.600 hours/ns, 26.205 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.461 | 37.461 | 37.461 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17449 | 0.17449 | 0.17449 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46405 | 0.46405 | 0.46405 | 0.0 | 1.22 Other | | 0.06133 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670244 ave 670244 max 670244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670244 Ave neighs/atom = 167.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912029811915, Press = 1.40479807351835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17465.234 -17465.234 -17630.295 -17630.295 319.32204 319.32204 44129.734 44129.734 -331.25276 -331.25276 13000 -17470.51 -17470.51 -17635.275 -17635.275 318.74917 318.74917 44045.725 44045.725 2338.3116 2338.3116 Loop time of 38.2706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.258 ns/day, 10.631 hours/ns, 26.130 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.455 | 37.455 | 37.455 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21462 | 0.21462 | 0.21462 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53919 | 0.53919 | 0.53919 | 0.0 | 1.41 Other | | 0.06147 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669460 ave 669460 max 669460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669460 Ave neighs/atom = 167.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.161814409968, Press = -4.05829932908733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17470.51 -17470.51 -17635.275 -17635.275 318.74917 318.74917 44045.725 44045.725 2338.3116 2338.3116 14000 -17467.713 -17467.713 -17628.753 -17628.753 311.54328 311.54328 44173.183 44173.183 -1873.051 -1873.051 Loop time of 37.9565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.543 hours/ns, 26.346 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.335 | 37.335 | 37.335 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23371 | 0.23371 | 0.23371 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34569 | 0.34569 | 0.34569 | 0.0 | 0.91 Other | | 0.04165 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672262 ave 672262 max 672262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672262 Ave neighs/atom = 168.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.154888478437, Press = -5.23879775323956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17467.713 -17467.713 -17628.753 -17628.753 311.54328 311.54328 44173.183 44173.183 -1873.051 -1873.051 15000 -17473.109 -17473.109 -17632.237 -17632.237 307.84213 307.84213 44092.923 44092.923 691.81006 691.81006 Loop time of 37.7039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.473 hours/ns, 26.522 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.973 | 36.973 | 36.973 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19391 | 0.19391 | 0.19391 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47536 | 0.47536 | 0.47536 | 0.0 | 1.26 Other | | 0.06151 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667922 ave 667922 max 667922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667922 Ave neighs/atom = 166.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.327968988949, Press = 2.93420003297216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17473.109 -17473.109 -17632.237 -17632.237 307.84213 307.84213 44092.923 44092.923 691.81006 691.81006 16000 -17468.156 -17468.156 -17631.447 -17631.447 315.8969 315.8969 44108.579 44108.579 362.12935 362.12935 Loop time of 36.9693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.269 hours/ns, 27.049 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.088 | 36.088 | 36.088 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19316 | 0.19316 | 0.19316 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6268 | 0.6268 | 0.6268 | 0.0 | 1.70 Other | | 0.06135 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670288 ave 670288 max 670288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670288 Ave neighs/atom = 167.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.345081570192, Press = -3.72272290496358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17468.156 -17468.156 -17631.447 -17631.447 315.8969 315.8969 44108.579 44108.579 362.12935 362.12935 17000 -17470.901 -17470.901 -17631.306 -17631.306 310.31319 310.31319 44136.416 44136.416 -829.35452 -829.35452 Loop time of 34.9238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.701 hours/ns, 28.634 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.379 | 34.379 | 34.379 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095241 | 0.095241 | 0.095241 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42816 | 0.42816 | 0.42816 | 0.0 | 1.23 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670218 ave 670218 max 670218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670218 Ave neighs/atom = 167.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.327010635017, Press = -1.68823672436314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17470.901 -17470.901 -17631.306 -17631.306 310.31319 310.31319 44136.416 44136.416 -829.35452 -829.35452 18000 -17468.694 -17468.694 -17632.628 -17632.628 317.14253 317.14253 44101.955 44101.955 444.91094 444.91094 Loop time of 35.529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.432 ns/day, 9.869 hours/ns, 28.146 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.708 | 34.708 | 34.708 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23571 | 0.23571 | 0.23571 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55056 | 0.55056 | 0.55056 | 0.0 | 1.55 Other | | 0.03425 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669396 ave 669396 max 669396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669396 Ave neighs/atom = 167.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.322347379825, Press = 1.7137410237775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17468.694 -17468.694 -17632.628 -17632.628 317.14253 317.14253 44101.955 44101.955 444.91094 444.91094 19000 -17472.543 -17472.543 -17633.228 -17633.228 310.8562 310.8562 44057.951 44057.951 1933.0576 1933.0576 Loop time of 32.8304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.632 ns/day, 9.120 hours/ns, 30.460 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.392 | 32.392 | 32.392 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072924 | 0.072924 | 0.072924 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34365 | 0.34365 | 0.34365 | 0.0 | 1.05 Other | | 0.02139 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670304 ave 670304 max 670304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670304 Ave neighs/atom = 167.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360558680293, Press = -5.46709918032576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17472.543 -17472.543 -17633.228 -17633.228 310.8562 310.8562 44057.951 44057.951 1933.0576 1933.0576 20000 -17465.483 -17465.483 -17629.891 -17629.891 318.05965 318.05965 44178.446 44178.446 -2170.5773 -2170.5773 Loop time of 34.4485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.569 hours/ns, 29.029 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.779 | 33.779 | 33.779 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46182 | 0.46182 | 0.46182 | 0.0 | 1.34 Other | | 0.09505 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671558 ave 671558 max 671558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671558 Ave neighs/atom = 167.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441479508819, Press = -1.05969662590587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17465.483 -17465.483 -17629.891 -17629.891 318.05965 318.05965 44178.446 44178.446 -2170.5773 -2170.5773 21000 -17470.89 -17470.89 -17634.189 -17634.189 315.91266 315.91266 44079.033 44079.033 1116.6696 1116.6696 Loop time of 34.6866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.635 hours/ns, 28.830 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.037 | 34.037 | 34.037 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43471 | 0.43471 | 0.43471 | 0.0 | 1.25 Other | | 0.06163 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668006 ave 668006 max 668006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668006 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.559792588811, Press = 0.580258730808599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17470.89 -17470.89 -17634.189 -17634.189 315.91266 315.91266 44079.033 44079.033 1116.6696 1116.6696 22000 -17468.364 -17468.364 -17631.436 -17631.436 315.47332 315.47332 44115.967 44115.967 -59.759426 -59.759426 Loop time of 33.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.567 ns/day, 9.349 hours/ns, 29.713 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.097 | 33.097 | 33.097 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36481 | 0.36481 | 0.36481 | 0.0 | 1.08 Other | | 0.0397 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671184 ave 671184 max 671184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671184 Ave neighs/atom = 167.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513791253257, Press = -2.73796537351126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17468.364 -17468.364 -17631.436 -17631.436 315.47332 315.47332 44115.967 44115.967 -59.759426 -59.759426 23000 -17470.843 -17470.843 -17632.064 -17632.064 311.8947 311.8947 44129.011 44129.011 -650.99884 -650.99884 Loop time of 32.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.113 hours/ns, 30.480 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.149 | 32.149 | 32.149 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.48485 | 0.48485 | 0.48485 | 0.0 | 1.48 Other | | 0.04138 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669448 ave 669448 max 669448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669448 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.558254406656, Press = -0.470975818028099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17470.843 -17470.843 -17632.064 -17632.064 311.8947 311.8947 44129.011 44129.011 -650.99884 -650.99884 24000 -17469.705 -17469.705 -17632.812 -17632.812 315.54109 315.54109 44078.35 44078.35 1258.4603 1258.4603 Loop time of 33.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.568 ns/day, 9.346 hours/ns, 29.720 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.069 | 33.069 | 33.069 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093457 | 0.093457 | 0.093457 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4449 | 0.4449 | 0.4449 | 0.0 | 1.32 Other | | 0.03964 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668970 ave 668970 max 668970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668970 Ave neighs/atom = 167.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.524115148703, Press = -0.414663500860072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17469.705 -17469.705 -17632.812 -17632.812 315.54109 315.54109 44078.35 44078.35 1258.4603 1258.4603 25000 -17473.913 -17473.913 -17633.869 -17633.869 309.44719 309.44719 44156.749 44156.749 -1798.7476 -1798.7476 Loop time of 32.9346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.148 hours/ns, 30.363 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.356 | 32.356 | 32.356 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4241 | 0.4241 | 0.4241 | 0.0 | 1.29 Other | | 0.04118 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670318 ave 670318 max 670318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670318 Ave neighs/atom = 167.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.443325094017, Press = -4.65623969985233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17473.913 -17473.913 -17633.869 -17633.869 309.44719 309.44719 44156.749 44156.749 -1798.7476 -1798.7476 26000 -17468.064 -17468.064 -17630.211 -17630.211 313.68544 313.68544 44127.268 44127.268 -312.62875 -312.62875 Loop time of 30.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.467 hours/ns, 32.808 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.855 | 29.855 | 29.855 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41931 | 0.41931 | 0.41931 | 0.0 | 1.38 Other | | 0.09247 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668630 ave 668630 max 668630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668630 Ave neighs/atom = 167.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.354588496601, Press = 2.62813181587232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17468.064 -17468.064 -17630.211 -17630.211 313.68544 313.68544 44127.268 44127.268 -312.62875 -312.62875 27000 -17470.504 -17470.504 -17629.858 -17629.858 308.28132 308.28132 44070.272 44070.272 1767.72 1767.72 Loop time of 30.327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.974 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.739 | 29.739 | 29.739 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10222 | 0.10222 | 0.10222 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44461 | 0.44461 | 0.44461 | 0.0 | 1.47 Other | | 0.04144 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669442 ave 669442 max 669442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669442 Ave neighs/atom = 167.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.327107034214, Press = -0.892958851013672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17470.504 -17470.504 -17629.858 -17629.858 308.28132 308.28132 44070.272 44070.272 1767.72 1767.72 28000 -17469.865 -17469.865 -17635.277 -17635.277 320.00169 320.00169 44146.508 44146.508 -1470.806 -1470.806 Loop time of 28.8563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.016 hours/ns, 34.654 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.293 | 28.293 | 28.293 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20362 | 0.20362 | 0.20362 | 0.0 | 0.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3381 | 0.3381 | 0.3381 | 0.0 | 1.17 Other | | 0.02121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670742 ave 670742 max 670742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670742 Ave neighs/atom = 167.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.409783226191, Press = -2.18372450949102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17469.865 -17469.865 -17635.277 -17635.277 320.00169 320.00169 44146.508 44146.508 -1470.806 -1470.806 29000 -17468.569 -17468.569 -17629.661 -17629.661 311.64288 311.64288 44139.197 44139.197 -677.96396 -677.96396 Loop time of 29.6784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.911 ns/day, 8.244 hours/ns, 33.695 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.082 | 29.082 | 29.082 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072716 | 0.072716 | 0.072716 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46246 | 0.46246 | 0.46246 | 0.0 | 1.56 Other | | 0.06127 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669764 ave 669764 max 669764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669764 Ave neighs/atom = 167.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393498781908, Press = 0.670673236332855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17468.569 -17468.569 -17629.661 -17629.661 311.64288 311.64288 44139.197 44139.197 -677.96396 -677.96396 30000 -17468.15 -17468.15 -17631.031 -17631.031 315.10355 315.10355 44070.381 44070.381 1781.0202 1781.0202 Loop time of 34.9701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.471 ns/day, 9.714 hours/ns, 28.596 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.269 | 34.269 | 34.269 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5149 | 0.5149 | 0.5149 | 0.0 | 1.47 Other | | 0.07229 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669220 ave 669220 max 669220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669220 Ave neighs/atom = 167.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.491031355825, Press = -0.530280415235443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17468.15 -17468.15 -17631.031 -17631.031 315.10355 315.10355 44070.381 44070.381 1781.0202 1781.0202 31000 -17471.441 -17471.441 -17632.369 -17632.369 311.32534 311.32534 44199.326 44199.326 -3230.8979 -3230.8979 Loop time of 34.5884 on 1 procs for 1000 steps with 4000 atoms Performance: 2.498 ns/day, 9.608 hours/ns, 28.911 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.082 | 34.082 | 34.082 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34805 | 0.34805 | 0.34805 | 0.0 | 1.01 Other | | 0.04168 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671166 ave 671166 max 671166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671166 Ave neighs/atom = 167.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.482290534658, Press = -3.78393392489706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17471.441 -17471.441 -17632.369 -17632.369 311.32534 311.32534 44199.326 44199.326 -3230.8979 -3230.8979 32000 -17468.316 -17468.316 -17627.791 -17627.791 308.51606 308.51606 44112.877 44112.877 467.20125 467.20125 Loop time of 33.4593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.294 hours/ns, 29.887 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.94 | 32.94 | 32.94 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093854 | 0.093854 | 0.093854 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38405 | 0.38405 | 0.38405 | 0.0 | 1.15 Other | | 0.04158 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668148 ave 668148 max 668148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668148 Ave neighs/atom = 167.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.540401780116, Press = 2.15900290070135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17468.316 -17468.316 -17627.791 -17627.791 308.51606 308.51606 44112.877 44112.877 467.20125 467.20125 33000 -17469.292 -17469.292 -17631.535 -17631.535 313.87135 313.87135 44085.959 44085.959 1125.0405 1125.0405 Loop time of 31.4906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.747 hours/ns, 31.756 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.81 | 30.81 | 30.81 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20409 | 0.20409 | 0.20409 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43542 | 0.43542 | 0.43542 | 0.0 | 1.38 Other | | 0.04141 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669686 ave 669686 max 669686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669686 Ave neighs/atom = 167.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.489440128654, Press = -1.41592964404943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17469.292 -17469.292 -17631.535 -17631.535 313.87135 313.87135 44085.959 44085.959 1125.0405 1125.0405 34000 -17475.721 -17475.721 -17634.85 -17634.85 307.84624 307.84624 44140.501 44140.501 -1369.9013 -1369.9013 Loop time of 33.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.294 hours/ns, 29.887 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.792 | 32.792 | 32.792 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45197 | 0.45197 | 0.45197 | 0.0 | 1.35 Other | | 0.0818 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670822 ave 670822 max 670822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670822 Ave neighs/atom = 167.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426088425517, Press = -0.549666868504894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17475.721 -17475.721 -17634.85 -17634.85 307.84624 307.84624 44140.501 44140.501 -1369.9013 -1369.9013 35000 -17468.59 -17468.59 -17631.994 -17631.994 316.11619 316.11619 44083.302 44083.302 1165.1841 1165.1841 Loop time of 32.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.076 hours/ns, 30.606 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.005 | 32.005 | 32.005 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25408 | 0.25408 | 0.25408 | 0.0 | 0.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37282 | 0.37282 | 0.37282 | 0.0 | 1.14 Other | | 0.04164 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669818 ave 669818 max 669818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669818 Ave neighs/atom = 167.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.348153935335, Press = 0.483449243514788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17468.59 -17468.59 -17631.994 -17631.994 316.11619 316.11619 44083.302 44083.302 1165.1841 1165.1841 36000 -17472.128 -17472.128 -17633.073 -17633.073 311.35955 311.35955 44103.188 44103.188 269.05904 269.05904 Loop time of 32.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.007 hours/ns, 30.840 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.732 | 31.732 | 31.732 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46471 | 0.46471 | 0.46471 | 0.0 | 1.43 Other | | 0.09414 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670528 ave 670528 max 670528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670528 Ave neighs/atom = 167.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.327233198772, Press = -2.43963967596835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17472.128 -17472.128 -17633.073 -17633.073 311.35955 311.35955 44103.188 44103.188 269.05904 269.05904 37000 -17467.696 -17467.696 -17630.564 -17630.564 315.07787 315.07787 44202.293 44202.293 -3198.4606 -3198.4606 Loop time of 32.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.115 hours/ns, 30.475 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.133 | 32.133 | 32.133 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46475 | 0.46475 | 0.46475 | 0.0 | 1.42 Other | | 0.06161 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670382 ave 670382 max 670382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670382 Ave neighs/atom = 167.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.384246699427, Press = 0.530978295365891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17467.696 -17467.696 -17630.564 -17630.564 315.07787 315.07787 44202.293 44202.293 -3198.4606 -3198.4606 38000 -17469.493 -17469.493 -17631.217 -17631.217 312.86696 312.86696 44085.573 44085.573 1142.8391 1142.8391 Loop time of 31.5376 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.760 hours/ns, 31.708 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.938 | 30.938 | 30.938 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13351 | 0.13351 | 0.13351 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40426 | 0.40426 | 0.40426 | 0.0 | 1.28 Other | | 0.06148 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667058 ave 667058 max 667058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667058 Ave neighs/atom = 166.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.390502283233, Press = 0.570693295549746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17469.493 -17469.493 -17631.217 -17631.217 312.86696 312.86696 44085.573 44085.573 1142.8391 1142.8391 39000 -17467.206 -17467.206 -17631.064 -17631.064 316.99496 316.99496 44125.694 44125.694 -270.39132 -270.39132 Loop time of 31.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.770 ns/day, 8.664 hours/ns, 32.061 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.541 | 30.541 | 30.541 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.37 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.48416 | 0.48416 | 0.48416 | 0.0 | 1.55 Other | | 0.05163 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670748 ave 670748 max 670748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670748 Ave neighs/atom = 167.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.448138604754, Press = -1.29748905465934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17467.206 -17467.206 -17631.064 -17631.064 316.99496 316.99496 44125.694 44125.694 -270.39132 -270.39132 40000 -17470.831 -17470.831 -17631.184 -17631.184 310.21323 310.21323 44135.482 44135.482 -729.02891 -729.02891 Loop time of 31.3524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.895 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.773 | 30.773 | 30.773 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15406 | 0.15406 | 0.15406 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40357 | 0.40357 | 0.40357 | 0.0 | 1.29 Other | | 0.02148 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669754 ave 669754 max 669754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669754 Ave neighs/atom = 167.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430490184521, Press = 0.335501054083753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17470.831 -17470.831 -17631.184 -17631.184 310.21323 310.21323 44135.482 44135.482 -729.02891 -729.02891 41000 -17467.593 -17467.593 -17633.212 -17633.212 320.4014 320.4014 44071.113 44071.113 1590.7939 1590.7939 Loop time of 30.354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.945 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.655 | 29.655 | 29.655 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4812 | 0.4812 | 0.4812 | 0.0 | 1.59 Other | | 0.06342 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669478 ave 669478 max 669478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669478 Ave neighs/atom = 167.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.470844427448, Press = -0.172215119660978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17467.593 -17467.593 -17633.212 -17633.212 320.4014 320.4014 44071.113 44071.113 1590.7939 1590.7939 42000 -17468.342 -17468.342 -17629.038 -17629.038 310.87635 310.87635 44164.117 44164.117 -1605.0793 -1605.0793 Loop time of 29.4858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.930 ns/day, 8.191 hours/ns, 33.915 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094555 | 0.094555 | 0.094555 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4254 | 0.4254 | 0.4254 | 0.0 | 1.44 Other | | 0.02147 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671022 ave 671022 max 671022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671022 Ave neighs/atom = 167.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.478484730083, Press = -1.33044453399662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17468.342 -17468.342 -17629.038 -17629.038 310.87635 310.87635 44164.117 44164.117 -1605.0793 -1605.0793 43000 -17472.029 -17472.029 -17630.304 -17630.304 306.19485 306.19485 44104.572 44104.572 494.19406 494.19406 Loop time of 30.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.548 hours/ns, 32.497 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.259 | 30.259 | 30.259 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31858 | 0.31858 | 0.31858 | 0.0 | 1.04 Other | | 0.04145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668734 ave 668734 max 668734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668734 Ave neighs/atom = 167.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.484779447315, Press = 0.791347288667823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17472.029 -17472.029 -17630.304 -17630.304 306.19485 306.19485 44104.572 44104.572 494.19406 494.19406 44000 -17468.304 -17468.304 -17631.947 -17631.947 316.57812 316.57812 44106.61 44106.61 304.91426 304.91426 Loop time of 30.5744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.493 hours/ns, 32.707 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.086 | 30.086 | 30.086 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33288 | 0.33288 | 0.33288 | 0.0 | 1.09 Other | | 0.04132 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670704 ave 670704 max 670704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670704 Ave neighs/atom = 167.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420188532766, Press = -0.645801283055459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17468.304 -17468.304 -17631.947 -17631.947 316.57812 316.57812 44106.61 44106.61 304.91426 304.91426 45000 -17471.351 -17471.351 -17632.808 -17632.808 312.34971 312.34971 44122.446 44122.446 -395.19801 -395.19801 Loop time of 28.6668 on 1 procs for 1000 steps with 4000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.884 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.087 | 28.087 | 28.087 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073702 | 0.073702 | 0.073702 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40442 | 0.40442 | 0.40442 | 0.0 | 1.41 Other | | 0.1015 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670628 ave 670628 max 670628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670628 Ave neighs/atom = 167.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.408201823907, Press = -0.246614447289187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17471.351 -17471.351 -17632.808 -17632.808 312.34971 312.34971 44122.446 44122.446 -395.19801 -395.19801 46000 -17468.755 -17468.755 -17632.213 -17632.213 316.2196 316.2196 44109.375 44109.375 208.58 208.58 Loop time of 28.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.013 hours/ns, 34.666 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.379 | 28.379 | 28.379 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073637 | 0.073637 | 0.073637 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33243 | 0.33243 | 0.33243 | 0.0 | 1.15 Other | | 0.06152 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670110 ave 670110 max 670110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670110 Ave neighs/atom = 167.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.447184959441, Press = -0.0383140211469988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17468.755 -17468.755 -17632.213 -17632.213 316.2196 316.2196 44109.375 44109.375 208.58 208.58 47000 -17469.679 -17469.679 -17633.6 -17633.6 317.11698 317.11698 44118.597 44118.597 -249.71291 -249.71291 Loop time of 28.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.991 ns/day, 8.023 hours/ns, 34.621 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.473 | 28.473 | 28.473 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084024 | 0.084024 | 0.084024 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30574 | 0.30574 | 0.30574 | 0.0 | 1.06 Other | | 0.02138 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670510 ave 670510 max 670510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670510 Ave neighs/atom = 167.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458422522434, Press = -1.10453500238512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17469.679 -17469.679 -17633.6 -17633.6 317.11698 317.11698 44118.597 44118.597 -249.71291 -249.71291 48000 -17474.561 -17474.561 -17634.501 -17634.501 309.41589 309.41589 44139.688 44139.688 -1312.7412 -1312.7412 Loop time of 29.3856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.163 hours/ns, 34.030 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.746 | 28.746 | 28.746 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46347 | 0.46347 | 0.46347 | 0.0 | 1.58 Other | | 0.04164 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670146 ave 670146 max 670146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670146 Ave neighs/atom = 167.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.443255277175, Press = 0.401913401326624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17474.561 -17474.561 -17634.501 -17634.501 309.41589 309.41589 44139.688 44139.688 -1312.7412 -1312.7412 49000 -17469.323 -17469.323 -17633.501 -17633.501 317.61288 317.61288 44061.13 44061.13 1879.6097 1879.6097 Loop time of 28.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.131 | 28.131 | 28.131 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094317 | 0.094317 | 0.094317 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3006 | 0.3006 | 0.3006 | 0.0 | 1.05 Other | | 0.04164 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669566 ave 669566 max 669566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669566 Ave neighs/atom = 167.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41621803425, Press = -0.0829472541043751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17469.323 -17469.323 -17633.501 -17633.501 317.61288 317.61288 44061.13 44061.13 1879.6097 1879.6097 50000 -17469.036 -17469.036 -17633.27 -17633.27 317.72094 317.72094 44136.692 44136.692 -917.84952 -917.84952 Loop time of 28.4858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.913 hours/ns, 35.105 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.99 | 27.99 | 27.99 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17923 | 0.17923 | 0.17923 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29469 | 0.29469 | 0.29469 | 0.0 | 1.03 Other | | 0.02168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671318 ave 671318 max 671318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671318 Ave neighs/atom = 167.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.461558248016, Press = -1.32279269809131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17469.036 -17469.036 -17633.27 -17633.27 317.72094 317.72094 44136.692 44136.692 -917.84952 -917.84952 51000 -17467.112 -17467.112 -17632.291 -17632.291 319.54913 319.54913 44133.722 44133.722 -652.68531 -652.68531 Loop time of 27.6002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.130 ns/day, 7.667 hours/ns, 36.232 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.131 | 27.131 | 27.131 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31404 | 0.31404 | 0.31404 | 0.0 | 1.14 Other | | 0.04149 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669980 ave 669980 max 669980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669980 Ave neighs/atom = 167.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.468767881326, Press = 0.473208380061521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17467.112 -17467.112 -17632.291 -17632.291 319.54913 319.54913 44133.722 44133.722 -652.68531 -652.68531 52000 -17466.829 -17466.829 -17629.55 -17629.55 314.79481 314.79481 44095.261 44095.261 1029.9223 1029.9223 Loop time of 26.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.482 hours/ns, 37.124 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.354 | 26.354 | 26.354 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34305 | 0.34305 | 0.34305 | 0.0 | 1.27 Other | | 0.08273 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669732 ave 669732 max 669732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669732 Ave neighs/atom = 167.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.465658524252, Press = -0.282183219073053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17466.829 -17466.829 -17629.55 -17629.55 314.79481 314.79481 44095.261 44095.261 1029.9223 1029.9223 53000 -17474.357 -17474.357 -17634.404 -17634.404 309.62305 309.62305 44137.033 44137.033 -1119.4289 -1119.4289 Loop time of 28.3659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.046 ns/day, 7.879 hours/ns, 35.254 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.841 | 27.841 | 27.841 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22495 | 0.22495 | 0.22495 | 0.0 | 0.79 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23799 | 0.23799 | 0.23799 | 0.0 | 0.84 Other | | 0.06169 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670230 ave 670230 max 670230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670230 Ave neighs/atom = 167.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.465978240593, Press = -0.69909539617085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17474.357 -17474.357 -17634.404 -17634.404 309.62305 309.62305 44137.033 44137.033 -1119.4289 -1119.4289 54000 -17467.846 -17467.846 -17630.979 -17630.979 315.59205 315.59205 44092.083 44092.083 954.30474 954.30474 Loop time of 28.7252 on 1 procs for 1000 steps with 4000 atoms Performance: 3.008 ns/day, 7.979 hours/ns, 34.813 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.167 | 28.167 | 28.167 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13402 | 0.13402 | 0.13402 | 0.0 | 0.47 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38192 | 0.38192 | 0.38192 | 0.0 | 1.33 Other | | 0.04175 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669502 ave 669502 max 669502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669502 Ave neighs/atom = 167.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.489670218879, Press = 0.796049033743717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17467.846 -17467.846 -17630.979 -17630.979 315.59205 315.59205 44092.083 44092.083 954.30474 954.30474 55000 -17470.231 -17470.231 -17630.209 -17630.209 309.48885 309.48885 44080.511 44080.511 1398.6537 1398.6537 Loop time of 26.8702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.215 ns/day, 7.464 hours/ns, 37.216 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.351 | 26.351 | 26.351 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34448 | 0.34448 | 0.34448 | 0.0 | 1.28 Other | | 0.04147 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670666 ave 670666 max 670666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670666 Ave neighs/atom = 167.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.506889927798, Press = -1.8290406538059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17470.231 -17470.231 -17630.209 -17630.209 309.48885 309.48885 44080.511 44080.511 1398.6537 1398.6537 56000 -17471.864 -17471.864 -17635.047 -17635.047 315.68768 315.68768 44159.536 44159.536 -2063.8257 -2063.8257 Loop time of 27.5 on 1 procs for 1000 steps with 4000 atoms Performance: 3.142 ns/day, 7.639 hours/ns, 36.364 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.96 | 26.96 | 26.96 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.45 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.33379 | 0.33379 | 0.33379 | 0.0 | 1.21 Other | | 0.08137 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671106 ave 671106 max 671106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671106 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.503974872105, Press = 0.0992588108135539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17471.864 -17471.864 -17635.047 -17635.047 315.68768 315.68768 44159.536 44159.536 -2063.8257 -2063.8257 57000 -17464.767 -17464.767 -17627.755 -17627.755 315.31178 315.31178 44112.764 44112.764 552.38557 552.38557 Loop time of 27.5732 on 1 procs for 1000 steps with 4000 atoms Performance: 3.133 ns/day, 7.659 hours/ns, 36.267 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.057 | 27.057 | 27.057 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21356 | 0.21356 | 0.21356 | 0.0 | 0.77 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26161 | 0.26161 | 0.26161 | 0.0 | 0.95 Other | | 0.04131 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668572 ave 668572 max 668572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668572 Ave neighs/atom = 167.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.511344761636, Press = 0.062620065598961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17464.767 -17464.767 -17627.755 -17627.755 315.31178 315.31178 44112.764 44112.764 552.38557 552.38557 58000 -17473.478 -17473.478 -17634.011 -17634.011 310.56191 310.56191 44100.351 44100.351 255.6752 255.6752 Loop time of 28.3404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.049 ns/day, 7.872 hours/ns, 35.285 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.871 | 27.871 | 27.871 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073856 | 0.073856 | 0.073856 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29383 | 0.29383 | 0.29383 | 0.0 | 1.04 Other | | 0.1015 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669582 ave 669582 max 669582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669582 Ave neighs/atom = 167.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.53848688255, Press = -0.563468180317777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17473.478 -17473.478 -17634.011 -17634.011 310.56191 310.56191 44100.351 44100.351 255.6752 255.6752 59000 -17467.748 -17467.748 -17632.049 -17632.049 317.85169 317.85169 44134.123 44134.123 -651.62711 -651.62711 Loop time of 27.0702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.192 ns/day, 7.520 hours/ns, 36.941 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.465 | 26.465 | 26.465 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.46562 | 0.46562 | 0.46562 | 0.0 | 1.72 Other | | 0.02526 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670422 ave 670422 max 670422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670422 Ave neighs/atom = 167.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.538477083104, Press = 0.0253669491911867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17467.748 -17467.748 -17632.049 -17632.049 317.85169 317.85169 44134.123 44134.123 -651.62711 -651.62711 60000 -17474.811 -17474.811 -17635.876 -17635.876 311.59016 311.59016 44063.274 44063.274 1499.8627 1499.8627 Loop time of 27.4394 on 1 procs for 1000 steps with 4000 atoms Performance: 3.149 ns/day, 7.622 hours/ns, 36.444 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.968 | 26.968 | 26.968 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2552 | 0.2552 | 0.2552 | 0.0 | 0.93 Other | | 0.06161 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669524 ave 669524 max 669524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669524 Ave neighs/atom = 167.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.52365435333, Press = -0.276494213653361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17474.811 -17474.811 -17635.876 -17635.876 311.59016 311.59016 44063.274 44063.274 1499.8627 1499.8627 61000 -17469.238 -17469.238 -17630.026 -17630.026 311.05528 311.05528 44159.054 44159.054 -1486.5469 -1486.5469 Loop time of 28.1095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.808 hours/ns, 35.575 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.541 | 27.541 | 27.541 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 1.50 Other | | 0.02161 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671710 ave 671710 max 671710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671710 Ave neighs/atom = 167.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.486393111534, Press = -1.16150666869906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17469.238 -17469.238 -17630.026 -17630.026 311.05528 311.05528 44159.054 44159.054 -1486.5469 -1486.5469 62000 -17471.321 -17471.321 -17633.688 -17633.688 314.1097 314.1097 44114.846 44114.846 -193.88761 -193.88761 Loop time of 29.1486 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.097 hours/ns, 34.307 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.609 | 28.609 | 28.609 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083787 | 0.083787 | 0.083787 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41393 | 0.41393 | 0.41393 | 0.0 | 1.42 Other | | 0.04158 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668490 ave 668490 max 668490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668490 Ave neighs/atom = 167.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.471144303424, Press = 0.805484556800718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17471.321 -17471.321 -17633.688 -17633.688 314.1097 314.1097 44114.846 44114.846 -193.88761 -193.88761 63000 -17470.037 -17470.037 -17633.761 -17633.761 316.73573 316.73573 44074.17 44074.17 1379.2675 1379.2675 Loop time of 27.3387 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.594 hours/ns, 36.578 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.809 | 26.809 | 26.809 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38435 | 0.38435 | 0.38435 | 0.0 | 1.41 Other | | 0.02135 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670452 ave 670452 max 670452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670452 Ave neighs/atom = 167.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.493755931766, Press = -0.768698348755027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17470.037 -17470.037 -17633.761 -17633.761 316.73573 316.73573 44074.17 44074.17 1379.2675 1379.2675 64000 -17471.807 -17471.807 -17633.589 -17633.589 312.97817 312.97817 44146.851 44146.851 -1438.9927 -1438.9927 Loop time of 25.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.072 hours/ns, 39.281 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.075 | 25.075 | 25.075 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073977 | 0.073977 | 0.073977 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28605 | 0.28605 | 0.28605 | 0.0 | 1.12 Other | | 0.0221 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671674 ave 671674 max 671674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671674 Ave neighs/atom = 167.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.512791874415, Press = -0.30329138859567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17471.807 -17471.807 -17633.589 -17633.589 312.97817 312.97817 44146.851 44146.851 -1438.9927 -1438.9927 65000 -17473.025 -17473.025 -17634.021 -17634.021 311.45784 311.45784 44099.804 44099.804 330.76009 330.76009 Loop time of 27.9988 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.716 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.498 | 27.498 | 27.498 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094024 | 0.094024 | 0.094024 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34479 | 0.34479 | 0.34479 | 0.0 | 1.23 Other | | 0.06172 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669438 ave 669438 max 669438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669438 Ave neighs/atom = 167.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.524815285582, Press = -0.00189937935662304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17473.025 -17473.025 -17634.021 -17634.021 311.45784 311.45784 44099.804 44099.804 330.76009 330.76009 66000 -17469.116 -17469.116 -17631.567 -17631.567 314.27155 314.27155 44096.159 44096.159 771.76469 771.76469 Loop time of 28.2179 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.838 hours/ns, 35.438 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.637 | 27.637 | 27.637 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40541 | 0.40541 | 0.40541 | 0.0 | 1.44 Other | | 0.06165 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670310 ave 670310 max 670310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670310 Ave neighs/atom = 167.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.499962747767, Press = -0.685919853259149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17469.116 -17469.116 -17631.567 -17631.567 314.27155 314.27155 44096.159 44096.159 771.76469 771.76469 67000 -17476.342 -17476.342 -17634.903 -17634.903 306.74717 306.74717 44141.612 44141.612 -1397.7518 -1397.7518 Loop time of 28.521 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.062 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.991 | 27.991 | 27.991 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 1.24 Other | | 0.02162 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670558 ave 670558 max 670558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670558 Ave neighs/atom = 167.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.468927841361, Press = -0.309915525721207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17476.342 -17476.342 -17634.903 -17634.903 306.74717 306.74717 44141.612 44141.612 -1397.7518 -1397.7518 68000 -17467.752 -17467.752 -17629.691 -17629.691 313.28306 313.28306 44062.688 44062.688 2185.9041 2185.9041 Loop time of 29.4797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.922 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.775 | 28.775 | 28.775 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17844 | 0.17844 | 0.17844 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4348 | 0.4348 | 0.4348 | 0.0 | 1.47 Other | | 0.09189 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669874 ave 669874 max 669874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669874 Ave neighs/atom = 167.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.448100321866, Press = 0.908953116350654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17467.752 -17467.752 -17629.691 -17629.691 313.28306 313.28306 44062.688 44062.688 2185.9041 2185.9041 69000 -17472.613 -17472.613 -17634.331 -17634.331 312.85351 312.85351 44091.708 44091.708 533.27697 533.27697 Loop time of 27.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.690 hours/ns, 36.120 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.253 | 27.253 | 27.253 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30715 | 0.30715 | 0.30715 | 0.0 | 1.11 Other | | 0.02129 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670852 ave 670852 max 670852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670852 Ave neighs/atom = 167.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.416268198984, Press = -1.39315880376189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17472.613 -17472.613 -17634.331 -17634.331 312.85351 312.85351 44091.708 44091.708 533.27697 533.27697 70000 -17470.474 -17470.474 -17631.881 -17631.881 312.25266 312.25266 44140.408 44140.408 -1004.1517 -1004.1517 Loop time of 28.0301 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.786 hours/ns, 35.676 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.354 | 27.354 | 27.354 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24064 | 0.24064 | 0.24064 | 0.0 | 0.86 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39444 | 0.39444 | 0.39444 | 0.0 | 1.41 Other | | 0.04144 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670962 ave 670962 max 670962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670962 Ave neighs/atom = 167.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.396289474637, Press = 0.110744724349304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17470.474 -17470.474 -17631.881 -17631.881 312.25266 312.25266 44140.408 44140.408 -1004.1517 -1004.1517 71000 -17468.063 -17468.063 -17630.678 -17630.678 314.59061 314.59061 44098.308 44098.308 747.47532 747.47532 Loop time of 28.783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.743 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.253 | 28.253 | 28.253 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093691 | 0.093691 | 0.093691 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39453 | 0.39453 | 0.39453 | 0.0 | 1.37 Other | | 0.04154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668800 ave 668800 max 668800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668800 Ave neighs/atom = 167.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.365352562306, Press = -0.196687196872081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17468.063 -17468.063 -17630.678 -17630.678 314.59061 314.59061 44098.308 44098.308 747.47532 747.47532 72000 -17473.858 -17473.858 -17633.666 -17633.666 309.15913 309.15913 44123.184 44123.184 -556.43899 -556.43899 Loop time of 27.7829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.110 ns/day, 7.717 hours/ns, 35.993 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.254 | 27.254 | 27.254 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083264 | 0.083264 | 0.083264 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40367 | 0.40367 | 0.40367 | 0.0 | 1.45 Other | | 0.04159 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670626 ave 670626 max 670626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670626 Ave neighs/atom = 167.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.353508859746, Press = -0.639738850621085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17473.858 -17473.858 -17633.666 -17633.666 309.15913 309.15913 44123.184 44123.184 -556.43899 -556.43899 73000 -17467.246 -17467.246 -17629.677 -17629.677 314.2335 314.2335 44139.606 44139.606 -733.23363 -733.23363 Loop time of 27.3253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.162 ns/day, 7.590 hours/ns, 36.596 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.758 | 26.758 | 26.758 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13396 | 0.13396 | 0.13396 | 0.0 | 0.49 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.41208 | 0.41208 | 0.41208 | 0.0 | 1.51 Other | | 0.02158 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669692 ave 669692 max 669692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669692 Ave neighs/atom = 167.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.346360831672, Press = 0.464098001087196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17467.246 -17467.246 -17629.677 -17629.677 314.2335 314.2335 44139.606 44139.606 -733.23363 -733.23363 74000 -17471.673 -17471.673 -17633.25 -17633.25 312.58175 312.58175 44039.455 44039.455 2689.9688 2689.9688 Loop time of 28.8973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.027 hours/ns, 34.605 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.297 | 28.297 | 28.297 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.154 | 0.154 | 0.154 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42442 | 0.42442 | 0.42442 | 0.0 | 1.47 Other | | 0.02141 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669218 ave 669218 max 669218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669218 Ave neighs/atom = 167.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.358397500743, Press = -0.424081612228642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17471.673 -17471.673 -17633.25 -17633.25 312.58175 312.58175 44039.455 44039.455 2689.9688 2689.9688 75000 -17471.845 -17471.845 -17633.215 -17633.215 312.18189 312.18189 44166.282 44166.282 -2030.5747 -2030.5747 Loop time of 29.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.229 hours/ns, 33.755 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45515 | 0.45515 | 0.45515 | 0.0 | 1.54 Other | | 0.04157 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672354 ave 672354 max 672354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672354 Ave neighs/atom = 168.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.323079018632, Press = -0.610854751880787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17471.845 -17471.845 -17633.215 -17633.215 312.18189 312.18189 44166.282 44166.282 -2030.5747 -2030.5747 76000 -17471.659 -17471.659 -17632.661 -17632.661 311.46759 311.46759 44095.999 44095.999 627.94579 627.94579 Loop time of 28.551 on 1 procs for 1000 steps with 4000 atoms Performance: 3.026 ns/day, 7.931 hours/ns, 35.025 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.951 | 27.951 | 27.951 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40388 | 0.40388 | 0.40388 | 0.0 | 1.41 Other | | 0.06156 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668536 ave 668536 max 668536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668536 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.313437710625, Press = 0.469080468105936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17471.659 -17471.659 -17632.661 -17632.661 311.46759 311.46759 44095.999 44095.999 627.94579 627.94579 77000 -17473.284 -17473.284 -17635.126 -17635.126 313.0938 313.0938 44088.053 44088.053 627.29149 627.29149 Loop time of 28.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.346 | 28.346 | 28.346 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073561 | 0.073561 | 0.073561 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34672 | 0.34672 | 0.34672 | 0.0 | 1.20 Other | | 0.04178 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670644 ave 670644 max 670644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670644 Ave neighs/atom = 167.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274310842039, Press = -0.667118416930483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17473.284 -17473.284 -17635.126 -17635.126 313.0938 313.0938 44088.053 44088.053 627.29149 627.29149 78000 -17466.181 -17466.181 -17631.023 -17631.023 318.89716 318.89716 44155.771 44155.771 -1378.2281 -1378.2281 Loop time of 27.1288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.185 ns/day, 7.536 hours/ns, 36.861 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.537 | 26.537 | 26.537 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42561 | 0.42561 | 0.42561 | 0.0 | 1.57 Other | | 0.04183 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671202 ave 671202 max 671202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671202 Ave neighs/atom = 167.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 44113.7250953297 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0