# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1435002833604813*${_u_distance} variable latticeconst_converted equal 3.1435002833604813*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14350028336048 Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.435 31.435 31.435) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000610113 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31062.7936380339 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*1*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31062.7936380339*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31062.7936380339 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13322.015 -13322.015 -13387.426 -13387.426 253.15 253.15 31062.794 31062.794 2249.2 2249.2 1000 -13257.242 -13257.242 -13322.219 -13322.219 251.46878 251.46878 31180.008 31180.008 710.23447 710.23447 Loop time of 17.5663 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.880 hours/ns, 56.927 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.376 | 17.376 | 17.376 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058711 | 0.058711 | 0.058711 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.11542 | 0.11542 | 0.11542 | 0.0 | 0.66 Other | | 0.01636 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564000 ave 564000 max 564000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564000 Ave neighs/atom = 282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13257.242 -13257.242 -13322.219 -13322.219 251.46878 251.46878 31180.008 31180.008 710.23447 710.23447 2000 -13262.128 -13262.128 -13329.06 -13329.06 259.03342 259.03342 31215.299 31215.299 -2175.6897 -2175.6897 Loop time of 18.4296 on 1 procs for 1000 steps with 2000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.261 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072345 | 0.072345 | 0.072345 | 0.0 | 0.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.14326 | 0.14326 | 0.14326 | 0.0 | 0.78 Other | | 0.01697 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547578 ave 547578 max 547578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547578 Ave neighs/atom = 273.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13262.128 -13262.128 -13329.06 -13329.06 259.03342 259.03342 31215.299 31215.299 -2175.6897 -2175.6897 3000 -13279.374 -13279.374 -13341.789 -13341.789 241.5546 241.5546 31256.48 31256.48 -1993.994 -1993.994 Loop time of 18.1655 on 1 procs for 1000 steps with 2000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.049 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.922 | 17.922 | 17.922 | 0.0 | 98.66 Neigh | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.12 Comm | 0.057681 | 0.057681 | 0.057681 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14769 | 0.14769 | 0.14769 | 0.0 | 0.81 Other | | 0.01641 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6851 ave 6851 max 6851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549518 ave 549518 max 549518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549518 Ave neighs/atom = 274.759 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13279.374 -13279.374 -13341.789 -13341.789 241.5546 241.5546 31256.48 31256.48 -1993.994 -1993.994 4000 -13281.684 -13281.684 -13345.563 -13345.563 247.21805 247.21805 31219.452 31219.452 -537.75604 -537.75604 Loop time of 19.1214 on 1 procs for 1000 steps with 2000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.298 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070054 | 0.070054 | 0.070054 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19705 | 0.19705 | 0.19705 | 0.0 | 1.03 Other | | 0.01654 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549792 ave 549792 max 549792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549792 Ave neighs/atom = 274.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13281.684 -13281.684 -13345.563 -13345.563 247.21805 247.21805 31219.452 31219.452 -537.75604 -537.75604 5000 -13285.449 -13285.449 -13353.532 -13353.532 263.48945 263.48945 31211.221 31211.221 639.55893 639.55893 Loop time of 18.6839 on 1 procs for 1000 steps with 2000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.522 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.455 | 18.455 | 18.455 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079148 | 0.079148 | 0.079148 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13304 | 0.13304 | 0.13304 | 0.0 | 0.71 Other | | 0.01656 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6905 ave 6905 max 6905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549020 ave 549020 max 549020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549020 Ave neighs/atom = 274.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 260.729678877948, Press = -57.0291830159092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13285.449 -13285.449 -13353.532 -13353.532 263.48945 263.48945 31211.221 31211.221 639.55893 639.55893 6000 -13285.512 -13285.512 -13350.368 -13350.368 251.00229 251.00229 31221.575 31221.575 -356.44258 -356.44258 Loop time of 22.7475 on 1 procs for 1000 steps with 2000 atoms Performance: 3.798 ns/day, 6.319 hours/ns, 43.961 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21022 | 0.21022 | 0.21022 | 0.0 | 0.92 Other | | 0.04765 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6878 ave 6878 max 6878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551030 ave 551030 max 551030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551030 Ave neighs/atom = 275.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.775469993117, Press = -23.2983045456834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13285.512 -13285.512 -13350.368 -13350.368 251.00229 251.00229 31221.575 31221.575 -356.44258 -356.44258 7000 -13286.559 -13286.559 -13351.921 -13351.921 252.95644 252.95644 31206.392 31206.392 1007.0469 1007.0469 Loop time of 17.0726 on 1 procs for 1000 steps with 2000 atoms Performance: 5.061 ns/day, 4.742 hours/ns, 58.573 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.857 | 16.857 | 16.857 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059425 | 0.059425 | 0.059425 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14011 | 0.14011 | 0.14011 | 0.0 | 0.82 Other | | 0.01621 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6864 ave 6864 max 6864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550754 ave 550754 max 550754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550754 Ave neighs/atom = 275.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.742593885996, Press = -10.4922176318018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13286.559 -13286.559 -13351.921 -13351.921 252.95644 252.95644 31206.392 31206.392 1007.0469 1007.0469 8000 -13285.582 -13285.582 -13351.783 -13351.783 256.20576 256.20576 31220.317 31220.317 305.16007 305.16007 Loop time of 21.0499 on 1 procs for 1000 steps with 2000 atoms Performance: 4.105 ns/day, 5.847 hours/ns, 47.506 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.81 | 20.81 | 20.81 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074024 | 0.074024 | 0.074024 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13606 | 0.13606 | 0.13606 | 0.0 | 0.65 Other | | 0.02972 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6875 ave 6875 max 6875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551204 ave 551204 max 551204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551204 Ave neighs/atom = 275.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.079269131019, Press = -15.2359188807668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13285.582 -13285.582 -13351.783 -13351.783 256.20576 256.20576 31220.317 31220.317 305.16007 305.16007 9000 -13285.051 -13285.051 -13353.831 -13353.831 266.18559 266.18559 31238.32 31238.32 -2155.1913 -2155.1913 Loop time of 16.2547 on 1 procs for 1000 steps with 2000 atoms Performance: 5.315 ns/day, 4.515 hours/ns, 61.521 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.018 | 16.018 | 16.018 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086394 | 0.086394 | 0.086394 | 0.0 | 0.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.82 Other | | 0.01624 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551546 ave 551546 max 551546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551546 Ave neighs/atom = 275.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.166743026692, Press = -11.7950922060998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13285.051 -13285.051 -13353.831 -13353.831 266.18559 266.18559 31238.32 31238.32 -2155.1913 -2155.1913 10000 -13286.496 -13286.496 -13353.633 -13353.633 259.82844 259.82844 31243.848 31243.848 -1895.2613 -1895.2613 Loop time of 18.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.758 ns/day, 5.045 hours/ns, 55.065 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.941 | 17.941 | 17.941 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05827 | 0.05827 | 0.05827 | 0.0 | 0.32 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.1453 | 0.1453 | 0.1453 | 0.0 | 0.80 Other | | 0.01625 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6863 ave 6863 max 6863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550550 ave 550550 max 550550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550550 Ave neighs/atom = 275.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.354757148591, Press = -3.27570094462045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13286.496 -13286.496 -13353.633 -13353.633 259.82844 259.82844 31243.848 31243.848 -1895.2613 -1895.2613 11000 -13283.118 -13283.118 -13349.092 -13349.092 255.32454 255.32454 31222.835 31222.835 -366.38895 -366.38895 Loop time of 17.6829 on 1 procs for 1000 steps with 2000 atoms Performance: 4.886 ns/day, 4.912 hours/ns, 56.552 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.444 | 17.444 | 17.444 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072371 | 0.072371 | 0.072371 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13637 | 0.13637 | 0.13637 | 0.0 | 0.77 Other | | 0.02966 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551262 ave 551262 max 551262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551262 Ave neighs/atom = 275.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.649310544635, Press = 1.18062589673163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13283.118 -13283.118 -13349.092 -13349.092 255.32454 255.32454 31222.835 31222.835 -366.38895 -366.38895 12000 -13289.111 -13289.111 -13351.791 -13351.791 242.57794 242.57794 31203.631 31203.631 1787.0649 1787.0649 Loop time of 16.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.218 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.652 | 16.652 | 16.652 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070847 | 0.070847 | 0.070847 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.87 Other | | 0.01666 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550670 ave 550670 max 550670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550670 Ave neighs/atom = 275.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.641875938211, Press = 2.35578481806872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13289.111 -13289.111 -13351.791 -13351.791 242.57794 242.57794 31203.631 31203.631 1787.0649 1787.0649 13000 -13288.122 -13288.122 -13352.051 -13352.051 247.41051 247.41051 31189.967 31189.967 2772.6595 2772.6595 Loop time of 19.0066 on 1 procs for 1000 steps with 2000 atoms Performance: 4.546 ns/day, 5.280 hours/ns, 52.613 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.772 | 18.772 | 18.772 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083403 | 0.083403 | 0.083403 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.64 Other | | 0.02964 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551552 ave 551552 max 551552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551552 Ave neighs/atom = 275.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.607850286313, Press = -1.9059011791394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13288.122 -13288.122 -13352.051 -13352.051 247.41051 247.41051 31189.967 31189.967 2772.6595 2772.6595 14000 -13287.979 -13287.979 -13352.935 -13352.935 251.38724 251.38724 31205.512 31205.512 1089.7971 1089.7971 Loop time of 19.1939 on 1 procs for 1000 steps with 2000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.100 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.863 | 18.863 | 18.863 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19294 | 0.19294 | 0.19294 | 0.0 | 1.01 Other | | 0.01671 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551604 ave 551604 max 551604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551604 Ave neighs/atom = 275.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.637122267709, Press = -4.16903089944385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13287.979 -13287.979 -13352.935 -13352.935 251.38724 251.38724 31205.512 31205.512 1089.7971 1089.7971 15000 -13286.312 -13286.312 -13352.23 -13352.23 255.10711 255.10711 31235.359 31235.359 -1105.5174 -1105.5174 Loop time of 18.9421 on 1 procs for 1000 steps with 2000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.792 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.694 | 18.694 | 18.694 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083312 | 0.083312 | 0.083312 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13536 | 0.13536 | 0.13536 | 0.0 | 0.71 Other | | 0.0296 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6861 ave 6861 max 6861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551128 ave 551128 max 551128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551128 Ave neighs/atom = 275.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.519605385137, Press = -5.46268401353113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13286.312 -13286.312 -13352.23 -13352.23 255.10711 255.10711 31235.359 31235.359 -1105.5174 -1105.5174 16000 -13283.612 -13283.612 -13349.99 -13349.99 256.88737 256.88737 31258.275 31258.275 -3221.0485 -3221.0485 Loop time of 19.1521 on 1 procs for 1000 steps with 2000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.214 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059008 | 0.059008 | 0.059008 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.72 Other | | 0.01687 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6849 ave 6849 max 6849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550974 ave 550974 max 550974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550974 Ave neighs/atom = 275.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.520898903875, Press = -1.57565668603978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13283.612 -13283.612 -13349.99 -13349.99 256.88737 256.88737 31258.275 31258.275 -3221.0485 -3221.0485 17000 -13288.577 -13288.577 -13352.409 -13352.409 247.03621 247.03621 31223.324 31223.324 -54.393464 -54.393464 Loop time of 20.5593 on 1 procs for 1000 steps with 2000 atoms Performance: 4.202 ns/day, 5.711 hours/ns, 48.640 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.298 | 20.298 | 20.298 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095541 | 0.095541 | 0.095541 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.72 Other | | 0.01676 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6851 ave 6851 max 6851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550562 ave 550562 max 550562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550562 Ave neighs/atom = 275.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567167247346, Press = 2.2496957707354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13288.577 -13288.577 -13352.409 -13352.409 247.03621 247.03621 31223.324 31223.324 -54.393464 -54.393464 18000 -13289.419 -13289.419 -13353.073 -13353.073 246.34609 246.34609 31185.724 31185.724 2863.7236 2863.7236 Loop time of 23.1027 on 1 procs for 1000 steps with 2000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.285 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.777 | 22.777 | 22.777 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088931 | 0.088931 | 0.088931 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20687 | 0.20687 | 0.20687 | 0.0 | 0.90 Other | | 0.02946 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551582 ave 551582 max 551582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551582 Ave neighs/atom = 275.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.593002008426, Press = 0.777820432447616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13289.419 -13289.419 -13353.073 -13353.073 246.34609 246.34609 31185.724 31185.724 2863.7236 2863.7236 19000 -13286.881 -13286.881 -13351.898 -13351.898 251.62116 251.62116 31205.409 31205.409 1651.0648 1651.0648 Loop time of 20.7735 on 1 procs for 1000 steps with 2000 atoms Performance: 4.159 ns/day, 5.770 hours/ns, 48.138 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.449 | 20.449 | 20.449 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.188 | 0.188 | 0.188 | 0.0 | 0.90 Other | | 0.01633 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551574 ave 551574 max 551574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551574 Ave neighs/atom = 275.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.508875072398, Press = -4.20272276993883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13286.881 -13286.881 -13351.898 -13351.898 251.62116 251.62116 31205.409 31205.409 1651.0648 1651.0648 20000 -13283.188 -13283.188 -13350.425 -13350.425 260.21158 260.21158 31231.915 31231.915 -814.40293 -814.40293 Loop time of 18.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.176 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.54 | 18.54 | 18.54 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072568 | 0.072568 | 0.072568 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.177 | 0.177 | 0.177 | 0.0 | 0.94 Other | | 0.01613 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551798 ave 551798 max 551798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551798 Ave neighs/atom = 275.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.529909546597, Press = -3.1776553489245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13283.188 -13283.188 -13350.425 -13350.425 260.21158 260.21158 31231.915 31231.915 -814.40293 -814.40293 21000 -13286.403 -13286.403 -13353.468 -13353.468 259.55125 259.55125 31228.077 31228.077 -844.89007 -844.89007 Loop time of 17.9799 on 1 procs for 1000 steps with 2000 atoms Performance: 4.805 ns/day, 4.994 hours/ns, 55.618 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.715 | 17.715 | 17.715 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069731 | 0.069731 | 0.069731 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16575 | 0.16575 | 0.16575 | 0.0 | 0.92 Other | | 0.02978 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551164 ave 551164 max 551164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551164 Ave neighs/atom = 275.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.537029844532, Press = -1.47361671060389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13286.403 -13286.403 -13353.468 -13353.468 259.55125 259.55125 31228.077 31228.077 -844.89007 -844.89007 22000 -13288.011 -13288.011 -13352.649 -13352.649 250.15706 250.15706 31223.132 31223.132 -145.08742 -145.08742 Loop time of 19.314 on 1 procs for 1000 steps with 2000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.776 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.055 | 19.055 | 19.055 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081183 | 0.081183 | 0.081183 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.83 Other | | 0.0166 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6839 ave 6839 max 6839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551134 ave 551134 max 551134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551134 Ave neighs/atom = 275.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.594771435984, Press = -0.878860513940042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13288.011 -13288.011 -13352.649 -13352.649 250.15706 250.15706 31223.132 31223.132 -145.08742 -145.08742 23000 -13286.28 -13286.28 -13351.458 -13351.458 252.24357 252.24357 31201.27 31201.27 1851.7813 1851.7813 Loop time of 18.2393 on 1 procs for 1000 steps with 2000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.827 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.018 | 18.018 | 18.018 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056868 | 0.056868 | 0.056868 | 0.0 | 0.31 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.81 Other | | 0.01748 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6829 ave 6829 max 6829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550994 ave 550994 max 550994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550994 Ave neighs/atom = 275.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.604723163618, Press = -1.71530179513073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13286.28 -13286.28 -13351.458 -13351.458 252.24357 252.24357 31201.27 31201.27 1851.7813 1851.7813 24000 -13288.9 -13288.9 -13353.22 -13353.22 248.92833 248.92833 31190.413 31190.413 2678.7845 2678.7845 Loop time of 19.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.438 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056982 | 0.056982 | 0.056982 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 0.85 Other | | 0.01662 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6836 ave 6836 max 6836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551390 ave 551390 max 551390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551390 Ave neighs/atom = 275.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.640689837296, Press = -3.02884652517713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13288.9 -13288.9 -13353.22 -13353.22 248.92833 248.92833 31190.413 31190.413 2678.7845 2678.7845 25000 -13286.112 -13286.112 -13353.045 -13353.045 259.03526 259.03526 31240.865 31240.865 -1833.0527 -1833.0527 Loop time of 18.8005 on 1 procs for 1000 steps with 2000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.190 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.574 | 18.574 | 18.574 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057485 | 0.057485 | 0.057485 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.81 Other | | 0.01664 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551914 ave 551914 max 551914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551914 Ave neighs/atom = 275.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.665335051226, Press = -4.37194339290401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13286.112 -13286.112 -13353.045 -13353.045 259.03526 259.03526 31240.865 31240.865 -1833.0527 -1833.0527 26000 -13283.982 -13283.982 -13351.373 -13351.373 260.81002 260.81002 31242.822 31242.822 -1660.7989 -1660.7989 Loop time of 16.9274 on 1 procs for 1000 steps with 2000 atoms Performance: 5.104 ns/day, 4.702 hours/ns, 59.076 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.706 | 16.706 | 16.706 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057295 | 0.057295 | 0.057295 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.72 Other | | 0.04274 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6825 ave 6825 max 6825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550930 ave 550930 max 550930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550930 Ave neighs/atom = 275.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.633101426768, Press = -1.26317219680893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13283.982 -13283.982 -13351.373 -13351.373 260.81002 260.81002 31242.822 31242.822 -1660.7989 -1660.7989 27000 -13288.712 -13288.712 -13353.163 -13353.163 249.43402 249.43402 31223.598 31223.598 -330.75712 -330.75712 Loop time of 14.5132 on 1 procs for 1000 steps with 2000 atoms Performance: 5.953 ns/day, 4.031 hours/ns, 68.903 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055422 | 0.055422 | 0.055422 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1192 | 0.1192 | 0.1192 | 0.0 | 0.82 Other | | 0.01595 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550902 ave 550902 max 550902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550902 Ave neighs/atom = 275.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.706667923173, Press = -0.384085976101007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13288.712 -13288.712 -13353.163 -13353.163 249.43402 249.43402 31223.598 31223.598 -330.75712 -330.75712 28000 -13284.836 -13284.836 -13351.85 -13351.85 259.35074 259.35074 31218.886 31218.886 186.74951 186.74951 Loop time of 16.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.044 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.697 | 16.697 | 16.697 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069812 | 0.069812 | 0.069812 | 0.0 | 0.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.91 Other | | 0.01645 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551282 ave 551282 max 551282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551282 Ave neighs/atom = 275.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.683758200704, Press = -0.540321866698919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13284.836 -13284.836 -13351.85 -13351.85 259.35074 259.35074 31218.886 31218.886 186.74951 186.74951 29000 -13288.851 -13288.851 -13354.651 -13354.651 254.65618 254.65618 31215.292 31215.292 378.39498 378.39498 Loop time of 16.5727 on 1 procs for 1000 steps with 2000 atoms Performance: 5.213 ns/day, 4.604 hours/ns, 60.340 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.351 | 16.351 | 16.351 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075271 | 0.075271 | 0.075271 | 0.0 | 0.45 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.78 Other | | 0.01698 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551104 ave 551104 max 551104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551104 Ave neighs/atom = 275.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.700473841803, Press = -0.488002990047676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13288.851 -13288.851 -13354.651 -13354.651 254.65618 254.65618 31215.292 31215.292 378.39498 378.39498 30000 -13290.493 -13290.493 -13355.523 -13355.523 251.67422 251.67422 31198.391 31198.391 1522.3072 1522.3072 Loop time of 16.6945 on 1 procs for 1000 steps with 2000 atoms Performance: 5.175 ns/day, 4.637 hours/ns, 59.900 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.465 | 16.465 | 16.465 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056315 | 0.056315 | 0.056315 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15669 | 0.15669 | 0.15669 | 0.0 | 0.94 Other | | 0.01614 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551464 ave 551464 max 551464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551464 Ave neighs/atom = 275.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.675281596966, Press = -1.39214354647753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13290.493 -13290.493 -13355.523 -13355.523 251.67422 251.67422 31198.391 31198.391 1522.3072 1522.3072 31000 -13286.685 -13286.685 -13353.912 -13353.912 260.17573 260.17573 31226.388 31226.388 -665.78106 -665.78106 Loop time of 14.9595 on 1 procs for 1000 steps with 2000 atoms Performance: 5.776 ns/day, 4.155 hours/ns, 66.847 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057674 | 0.057674 | 0.057674 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12321 | 0.12321 | 0.12321 | 0.0 | 0.82 Other | | 0.01661 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6860 ave 6860 max 6860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551574 ave 551574 max 551574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551574 Ave neighs/atom = 275.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.619955740706, Press = -2.72983377780799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13286.685 -13286.685 -13353.912 -13353.912 260.17573 260.17573 31226.388 31226.388 -665.78106 -665.78106 32000 -13286.625 -13286.625 -13352.475 -13352.475 254.84325 254.84325 31252.287 31252.287 -2963.3498 -2963.3498 Loop time of 15.162 on 1 procs for 1000 steps with 2000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 65.954 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.964 | 14.964 | 14.964 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057595 | 0.057595 | 0.057595 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12405 | 0.12405 | 0.12405 | 0.0 | 0.82 Other | | 0.01672 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833 ave 6833 max 6833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551020 ave 551020 max 551020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551020 Ave neighs/atom = 275.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.574781182314, Press = -1.89372753170543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13286.625 -13286.625 -13352.475 -13352.475 254.84325 254.84325 31252.287 31252.287 -2963.3498 -2963.3498 33000 -13288.002 -13288.002 -13353.539 -13353.539 253.63385 253.63385 31223.796 31223.796 -471.26642 -471.26642 Loop time of 14.7665 on 1 procs for 1000 steps with 2000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.57 | 14.57 | 14.57 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056873 | 0.056873 | 0.056873 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.83 Other | | 0.01675 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6852 ave 6852 max 6852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550768 ave 550768 max 550768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550768 Ave neighs/atom = 275.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.534286582834, Press = 0.11379352471296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13288.002 -13288.002 -13353.539 -13353.539 253.63385 253.63385 31223.796 31223.796 -471.26642 -471.26642 34000 -13283.982 -13283.982 -13350.989 -13350.989 259.3253 259.3253 31217.799 31217.799 607.40664 607.40664 Loop time of 14.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 5.865 ns/day, 4.092 hours/ns, 67.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.535 | 14.535 | 14.535 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056871 | 0.056871 | 0.056871 | 0.0 | 0.39 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.83 Other | | 0.01657 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6843 ave 6843 max 6843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551024 ave 551024 max 551024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551024 Ave neighs/atom = 275.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.5416737604, Press = -0.838191308897507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13283.982 -13283.982 -13350.989 -13350.989 259.3253 259.3253 31217.799 31217.799 607.40664 607.40664 35000 -13287.506 -13287.506 -13352.17 -13352.17 250.25599 250.25599 31215.584 31215.584 374.56675 374.56675 Loop time of 14.7045 on 1 procs for 1000 steps with 2000 atoms Performance: 5.876 ns/day, 4.085 hours/ns, 68.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056792 | 0.056792 | 0.056792 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.83 Other | | 0.0164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551414 ave 551414 max 551414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551414 Ave neighs/atom = 275.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.547295302599, Press = -1.79641048688989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13287.506 -13287.506 -13352.17 -13352.17 250.25599 250.25599 31215.584 31215.584 374.56675 374.56675 36000 -13287.095 -13287.095 -13353.43 -13353.43 256.72497 256.72497 31224.447 31224.447 -396.12079 -396.12079 Loop time of 14.5061 on 1 procs for 1000 steps with 2000 atoms Performance: 5.956 ns/day, 4.029 hours/ns, 68.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.312 | 14.312 | 14.312 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056302 | 0.056302 | 0.056302 | 0.0 | 0.39 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.84 Other | | 0.01613 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6836 ave 6836 max 6836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551366 ave 551366 max 551366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551366 Ave neighs/atom = 275.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.575328237021, Press = -1.59283837162656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13287.095 -13287.095 -13353.43 -13353.43 256.72497 256.72497 31224.447 31224.447 -396.12079 -396.12079 37000 -13288.057 -13288.057 -13353.056 -13353.056 251.55315 251.55315 31233.329 31233.329 -1192.0236 -1192.0236 Loop time of 14.2534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055446 | 0.055446 | 0.055446 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1201 | 0.1201 | 0.1201 | 0.0 | 0.84 Other | | 0.01597 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6846 ave 6846 max 6846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551288 ave 551288 max 551288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551288 Ave neighs/atom = 275.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.53159782317, Press = -1.44538399957473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13288.057 -13288.057 -13353.056 -13353.056 251.55315 251.55315 31233.329 31233.329 -1192.0236 -1192.0236 38000 -13287.706 -13287.706 -13352.903 -13352.903 252.31991 252.31991 31257.972 31257.972 -3602.8348 -3602.8348 Loop time of 14.1965 on 1 procs for 1000 steps with 2000 atoms Performance: 6.086 ns/day, 3.943 hours/ns, 70.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.005 | 14.005 | 14.005 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055832 | 0.055832 | 0.055832 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.84 Other | | 0.01604 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6827 ave 6827 max 6827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550996 ave 550996 max 550996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550996 Ave neighs/atom = 275.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.488266249852, Press = -0.451690712151305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13287.706 -13287.706 -13352.903 -13352.903 252.31991 252.31991 31257.972 31257.972 -3602.8348 -3602.8348 39000 -13288.83 -13288.83 -13352.73 -13352.73 247.29843 247.29843 31215.164 31215.164 367.91628 367.91628 Loop time of 14.9789 on 1 procs for 1000 steps with 2000 atoms Performance: 5.768 ns/day, 4.161 hours/ns, 66.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057419 | 0.057419 | 0.057419 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12429 | 0.12429 | 0.12429 | 0.0 | 0.83 Other | | 0.01682 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550464 ave 550464 max 550464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550464 Ave neighs/atom = 275.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.429142131534, Press = 0.912576607036141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13288.83 -13288.83 -13352.73 -13352.73 247.29843 247.29843 31215.164 31215.164 367.91628 367.91628 40000 -13286.148 -13286.148 -13352.498 -13352.498 256.7845 256.7845 31192.339 31192.339 2555.6957 2555.6957 Loop time of 14.7227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.868 ns/day, 4.090 hours/ns, 67.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.526 | 14.526 | 14.526 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056889 | 0.056889 | 0.056889 | 0.0 | 0.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.83 Other | | 0.01656 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551344 ave 551344 max 551344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551344 Ave neighs/atom = 275.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433543676639, Press = 0.226178538886423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13286.148 -13286.148 -13352.498 -13352.498 256.7845 256.7845 31192.339 31192.339 2555.6957 2555.6957 41000 -13288.172 -13288.172 -13353.843 -13353.843 254.15302 254.15302 31209.209 31209.209 807.22305 807.22305 Loop time of 14.8034 on 1 procs for 1000 steps with 2000 atoms Performance: 5.836 ns/day, 4.112 hours/ns, 67.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.607 | 14.607 | 14.607 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056859 | 0.056859 | 0.056859 | 0.0 | 0.38 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.12297 | 0.12297 | 0.12297 | 0.0 | 0.83 Other | | 0.01665 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551612 ave 551612 max 551612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551612 Ave neighs/atom = 275.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4193907556, Press = -0.93550207871824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13288.172 -13288.172 -13353.843 -13353.843 254.15302 254.15302 31209.209 31209.209 807.22305 807.22305 42000 -13287.998 -13287.998 -13352.58 -13352.58 249.94233 249.94233 31219.75 31219.75 -4.6949902 -4.6949902 Loop time of 14.912 on 1 procs for 1000 steps with 2000 atoms Performance: 5.794 ns/day, 4.142 hours/ns, 67.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.714 | 14.714 | 14.714 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05741 | 0.05741 | 0.05741 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12369 | 0.12369 | 0.12369 | 0.0 | 0.83 Other | | 0.01677 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551338 ave 551338 max 551338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551338 Ave neighs/atom = 275.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.411671141527, Press = -1.34196099414834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13287.998 -13287.998 -13352.58 -13352.58 249.94233 249.94233 31219.75 31219.75 -4.6949902 -4.6949902 43000 -13288.138 -13288.138 -13353.075 -13353.075 251.31289 251.31289 31238.551 31238.551 -1643.2204 -1643.2204 Loop time of 14.6922 on 1 procs for 1000 steps with 2000 atoms Performance: 5.881 ns/day, 4.081 hours/ns, 68.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.497 | 14.497 | 14.497 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057124 | 0.057124 | 0.057124 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.83 Other | | 0.01658 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551194 ave 551194 max 551194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551194 Ave neighs/atom = 275.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.331966776382, Press = -1.10316949714815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13288.138 -13288.138 -13353.075 -13353.075 251.31289 251.31289 31238.551 31238.551 -1643.2204 -1643.2204 44000 -13289.448 -13289.448 -13352.825 -13352.825 245.2778 245.2778 31234.733 31234.733 -1536.0376 -1536.0376 Loop time of 14.6041 on 1 procs for 1000 steps with 2000 atoms Performance: 5.916 ns/day, 4.057 hours/ns, 68.474 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.409 | 14.409 | 14.409 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056558 | 0.056558 | 0.056558 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.84 Other | | 0.01616 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551210 ave 551210 max 551210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551210 Ave neighs/atom = 275.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.329821128755, Press = 0.221483612616344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13289.448 -13289.448 -13352.825 -13352.825 245.2778 245.2778 31234.733 31234.733 -1536.0376 -1536.0376 45000 -13286.875 -13286.875 -13353.737 -13353.737 258.7635 258.7635 31213.984 31213.984 414.29645 414.29645 Loop time of 15.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 5.729 ns/day, 4.189 hours/ns, 66.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.881 | 14.881 | 14.881 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057774 | 0.057774 | 0.057774 | 0.0 | 0.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.83 Other | | 0.01687 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6854 ave 6854 max 6854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550818 ave 550818 max 550818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550818 Ave neighs/atom = 275.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.300194452029, Press = 0.208047543215484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13286.875 -13286.875 -13353.737 -13353.737 258.7635 258.7635 31213.984 31213.984 414.29645 414.29645 46000 -13290.184 -13290.184 -13354.572 -13354.572 249.18826 249.18826 31189.736 31189.736 2483.1633 2483.1633 Loop time of 14.3435 on 1 procs for 1000 steps with 2000 atoms Performance: 6.024 ns/day, 3.984 hours/ns, 69.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.151 | 14.151 | 14.151 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055765 | 0.055765 | 0.055765 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.84 Other | | 0.01608 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551508 ave 551508 max 551508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551508 Ave neighs/atom = 275.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.24263971007, Press = -0.231138546094066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13290.184 -13290.184 -13354.572 -13354.572 249.18826 249.18826 31189.736 31189.736 2483.1633 2483.1633 47000 -13288.641 -13288.641 -13351.686 -13351.686 243.99232 243.99232 31204.171 31204.171 1505.5735 1505.5735 Loop time of 14.4397 on 1 procs for 1000 steps with 2000 atoms Performance: 5.984 ns/day, 4.011 hours/ns, 69.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056035 | 0.056035 | 0.056035 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.85 Other | | 0.01617 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551704 ave 551704 max 551704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551704 Ave neighs/atom = 275.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.236253521733, Press = -1.20962799185197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13288.641 -13288.641 -13351.686 -13351.686 243.99232 243.99232 31204.171 31204.171 1505.5735 1505.5735 48000 -13287.441 -13287.441 -13352.687 -13352.687 252.50595 252.50595 31243.524 31243.524 -2094.2171 -2094.2171 Loop time of 14.7437 on 1 procs for 1000 steps with 2000 atoms Performance: 5.860 ns/day, 4.095 hours/ns, 67.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.548 | 14.548 | 14.548 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056752 | 0.056752 | 0.056752 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.83 Other | | 0.01648 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6838 ave 6838 max 6838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551402 ave 551402 max 551402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551402 Ave neighs/atom = 275.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.220407240867, Press = -1.26062529912518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13287.441 -13287.441 -13352.687 -13352.687 252.50595 252.50595 31243.524 31243.524 -2094.2171 -2094.2171 49000 -13286.519 -13286.519 -13351.679 -13351.679 252.17723 252.17723 31255.637 31255.637 -3108.3283 -3108.3283 Loop time of 14.5826 on 1 procs for 1000 steps with 2000 atoms Performance: 5.925 ns/day, 4.051 hours/ns, 68.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.387 | 14.387 | 14.387 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05654 | 0.05654 | 0.05654 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.84 Other | | 0.01637 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6838 ave 6838 max 6838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551068 ave 551068 max 551068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551068 Ave neighs/atom = 275.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 31219.5046455816 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0