# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.653344042599202*${_u_distance} variable latticeconst_converted equal 3.653344042599202*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6533440425992 Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00106311 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48760.9005096776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*1*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48760.9005096776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48760.9005096776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12934.886 -12934.886 -13096.756 -13096.756 313.15 313.15 48760.901 48760.901 3545.821 3545.821 1000 -12760.354 -12760.354 -12929.404 -12929.404 327.03828 327.03828 49012.141 49012.141 1443.8507 1443.8507 Loop time of 26.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.130 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.476 | 26.476 | 26.476 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11465 | 0.11465 | 0.11465 | 0.0 | 0.43 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.28887 | 0.28887 | 0.28887 | 0.0 | 1.07 Other | | 0.05306 | | | 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12760.354 -12760.354 -12929.404 -12929.404 327.03828 327.03828 49012.141 49012.141 1443.8507 1443.8507 2000 -12773.148 -12773.148 -12929.559 -12929.559 302.58856 302.58856 49032.089 49032.089 450.15261 450.15261 Loop time of 28.9746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.513 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.583 | 28.583 | 28.583 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072976 | 0.072976 | 0.072976 | 0.0 | 0.25 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.27815 | 0.27815 | 0.27815 | 0.0 | 0.96 Other | | 0.04044 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894858 ave 894858 max 894858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894858 Ave neighs/atom = 223.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12773.148 -12773.148 -12929.559 -12929.559 302.58856 302.58856 49032.089 49032.089 450.15261 450.15261 3000 -12770.757 -12770.757 -12932.031 -12932.031 311.99532 311.99532 49068.141 49068.141 -268.98994 -268.98994 Loop time of 27.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 3.143 ns/day, 7.636 hours/ns, 36.376 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.092 | 27.092 | 27.092 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086246 | 0.086246 | 0.086246 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.2851 | 0.2851 | 0.2851 | 0.0 | 1.04 Other | | 0.02732 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894778 ave 894778 max 894778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894778 Ave neighs/atom = 223.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12770.757 -12770.757 -12932.031 -12932.031 311.99532 311.99532 49068.141 49068.141 -268.98994 -268.98994 4000 -12768.695 -12768.695 -12930.212 -12930.212 312.46402 312.46402 49065.257 49065.257 -247.92552 -247.92552 Loop time of 24.8593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.226 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.506 | 24.506 | 24.506 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084137 | 0.084137 | 0.084137 | 0.0 | 0.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.22895 | 0.22895 | 0.22895 | 0.0 | 0.92 Other | | 0.04042 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894536 ave 894536 max 894536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894536 Ave neighs/atom = 223.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12768.695 -12768.695 -12930.212 -12930.212 312.46402 312.46402 49065.257 49065.257 -247.92552 -247.92552 5000 -12771.722 -12771.722 -12932.572 -12932.572 311.17373 311.17373 49154.819 49154.819 -2395.2305 -2395.2305 Loop time of 25.5452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.096 hours/ns, 39.146 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.102 | 25.102 | 25.102 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095695 | 0.095695 | 0.095695 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31936 | 0.31936 | 0.31936 | 0.0 | 1.25 Other | | 0.0278 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894374 ave 894374 max 894374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894374 Ave neighs/atom = 223.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.192425031505, Press = -1106.08888630856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12771.722 -12771.722 -12932.572 -12932.572 311.17373 311.17373 49154.819 49154.819 -2395.2305 -2395.2305 6000 -12766.833 -12766.833 -12930.583 -12930.583 316.78531 316.78531 49137.341 49137.341 -1919.7715 -1919.7715 Loop time of 40.6798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.300 hours/ns, 24.582 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.996 | 39.996 | 39.996 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.36 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.49198 | 0.49198 | 0.49198 | 0.0 | 1.21 Other | | 0.04514 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893852 ave 893852 max 893852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893852 Ave neighs/atom = 223.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.583787601556, Press = -41.6941460504598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12766.833 -12766.833 -12930.583 -12930.583 316.78531 316.78531 49137.341 49137.341 -1919.7715 -1919.7715 7000 -12773.408 -12773.408 -12931.986 -12931.986 306.77959 306.77959 49092.697 49092.697 -993.93798 -993.93798 Loop time of 25.4021 on 1 procs for 1000 steps with 4000 atoms Performance: 3.401 ns/day, 7.056 hours/ns, 39.367 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.007 | 25.007 | 25.007 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087641 | 0.087641 | 0.087641 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28048 | 0.28048 | 0.28048 | 0.0 | 1.10 Other | | 0.02729 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893816 ave 893816 max 893816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893816 Ave neighs/atom = 223.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.969929659986, Press = -9.64671547293885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12773.408 -12773.408 -12931.986 -12931.986 306.77959 306.77959 49092.697 49092.697 -993.93798 -993.93798 8000 -12769.14 -12769.14 -12932.336 -12932.336 315.71476 315.71476 49062.77 49062.77 -146.28073 -146.28073 Loop time of 26.5412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.373 hours/ns, 37.677 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.129 | 26.129 | 26.129 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098098 | 0.098098 | 0.098098 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27084 | 0.27084 | 0.27084 | 0.0 | 1.02 Other | | 0.04366 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894542 ave 894542 max 894542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894542 Ave neighs/atom = 223.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84755560052, Press = -4.03502993234794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12769.14 -12769.14 -12932.336 -12932.336 315.71476 315.71476 49062.77 49062.77 -146.28073 -146.28073 9000 -12773.305 -12773.305 -12932.937 -12932.937 308.81741 308.81741 49035.116 49035.116 388.50818 388.50818 Loop time of 26.6199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.394 hours/ns, 37.566 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.218 | 26.218 | 26.218 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072429 | 0.072429 | 0.072429 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30215 | 0.30215 | 0.30215 | 0.0 | 1.14 Other | | 0.02726 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894384 ave 894384 max 894384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894384 Ave neighs/atom = 223.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.446478265922, Press = -1.97705438451678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12773.305 -12773.305 -12932.937 -12932.937 308.81741 308.81741 49035.116 49035.116 388.50818 388.50818 10000 -12771.647 -12771.647 -12930.415 -12930.415 307.14664 307.14664 48980.784 48980.784 1624.841 1624.841 Loop time of 27.3971 on 1 procs for 1000 steps with 4000 atoms Performance: 3.154 ns/day, 7.610 hours/ns, 36.500 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.923 | 26.923 | 26.923 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097526 | 0.097526 | 0.097526 | 0.0 | 0.36 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.31169 | 0.31169 | 0.31169 | 0.0 | 1.14 Other | | 0.06528 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894748 ave 894748 max 894748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894748 Ave neighs/atom = 223.687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.462171746947, Press = -2.33526587991377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12771.647 -12771.647 -12930.415 -12930.415 307.14664 307.14664 48980.784 48980.784 1624.841 1624.841 11000 -12772.551 -12772.551 -12932.731 -12932.731 309.88073 309.88073 48936.139 48936.139 2712.0668 2712.0668 Loop time of 26.8415 on 1 procs for 1000 steps with 4000 atoms Performance: 3.219 ns/day, 7.456 hours/ns, 37.256 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.445 | 26.445 | 26.445 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071355 | 0.071355 | 0.071355 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28496 | 0.28496 | 0.28496 | 0.0 | 1.06 Other | | 0.04002 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895112 ave 895112 max 895112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895112 Ave neighs/atom = 223.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.151762856504, Press = -7.07970331539733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12772.551 -12772.551 -12932.731 -12932.731 309.88073 309.88073 48936.139 48936.139 2712.0668 2712.0668 12000 -12769.853 -12769.853 -12933.219 -12933.219 316.04227 316.04227 49019.615 49019.615 815.42804 815.42804 Loop time of 28.9064 on 1 procs for 1000 steps with 4000 atoms Performance: 2.989 ns/day, 8.030 hours/ns, 34.594 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.478 | 28.478 | 28.478 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084886 | 0.084886 | 0.084886 | 0.0 | 0.29 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.2989 | 0.2989 | 0.2989 | 0.0 | 1.03 Other | | 0.04407 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895590 ave 895590 max 895590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895590 Ave neighs/atom = 223.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.2154590225, Press = -9.85653352336305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12769.853 -12769.853 -12933.219 -12933.219 316.04227 316.04227 49019.615 49019.615 815.42804 815.42804 13000 -12769.193 -12769.193 -12932.06 -12932.06 315.07562 315.07562 49036.315 49036.315 394.14349 394.14349 Loop time of 26.281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.288 ns/day, 7.300 hours/ns, 38.050 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.863 | 25.863 | 25.863 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27925 | 0.27925 | 0.27925 | 0.0 | 1.06 Other | | 0.02724 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894990 ave 894990 max 894990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894990 Ave neighs/atom = 223.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.269848439348, Press = -8.23835547445087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12769.193 -12769.193 -12932.06 -12932.06 315.07562 315.07562 49036.315 49036.315 394.14349 394.14349 14000 -12771.269 -12771.269 -12931.257 -12931.257 309.50876 309.50876 49038.58 49038.58 400.29849 400.29849 Loop time of 34.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.533 ns/day, 9.476 hours/ns, 29.313 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.623 | 33.623 | 33.623 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085036 | 0.085036 | 0.085036 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36722 | 0.36722 | 0.36722 | 0.0 | 1.08 Other | | 0.04004 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894826 ave 894826 max 894826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894826 Ave neighs/atom = 223.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.431658804545, Press = -7.1697307347762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12771.269 -12771.269 -12931.257 -12931.257 309.50876 309.50876 49038.58 49038.58 400.29849 400.29849 15000 -12771.063 -12771.063 -12935.908 -12935.908 318.9042 318.9042 49033.83 49033.83 400.8889 400.8889 Loop time of 31.5971 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.777 hours/ns, 31.648 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.1 | 31.1 | 31.1 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33037 | 0.33037 | 0.33037 | 0.0 | 1.05 Other | | 0.02773 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894626 ave 894626 max 894626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894626 Ave neighs/atom = 223.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.509565723449, Press = -8.09197844622715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12771.063 -12771.063 -12935.908 -12935.908 318.9042 318.9042 49033.83 49033.83 400.8889 400.8889 16000 -12770.772 -12770.772 -12932.313 -12932.313 312.51131 312.51131 49061.18 49061.18 -195.05924 -195.05924 Loop time of 26.3239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.282 ns/day, 7.312 hours/ns, 37.988 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.914 | 25.914 | 25.914 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28021 | 0.28021 | 0.28021 | 0.0 | 1.06 Other | | 0.02749 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894690 ave 894690 max 894690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894690 Ave neighs/atom = 223.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.529205861328, Press = -10.0260692553376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12770.772 -12770.772 -12932.313 -12932.313 312.51131 312.51131 49061.18 49061.18 -195.05924 -195.05924 17000 -12772.296 -12772.296 -12930.254 -12930.254 305.58003 305.58003 49097.516 49097.516 -965.26536 -965.26536 Loop time of 29.4096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.938 ns/day, 8.169 hours/ns, 34.003 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.966 | 28.966 | 28.966 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10262 | 0.10262 | 0.10262 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3138 | 0.3138 | 0.3138 | 0.0 | 1.07 Other | | 0.02701 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894392 ave 894392 max 894392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894392 Ave neighs/atom = 223.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.391891194108, Press = -8.78954773568046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12772.296 -12772.296 -12930.254 -12930.254 305.58003 305.58003 49097.516 49097.516 -965.26536 -965.26536 18000 -12770.361 -12770.361 -12931.085 -12931.085 310.93064 310.93064 49128.989 49128.989 -1567.0255 -1567.0255 Loop time of 24.907 on 1 procs for 1000 steps with 4000 atoms Performance: 3.469 ns/day, 6.919 hours/ns, 40.149 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.454 | 24.454 | 24.454 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087257 | 0.087257 | 0.087257 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31329 | 0.31329 | 0.31329 | 0.0 | 1.26 Other | | 0.05292 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894260 ave 894260 max 894260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894260 Ave neighs/atom = 223.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.384658327991, Press = -5.99203860777623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12770.361 -12770.361 -12931.085 -12931.085 310.93064 310.93064 49128.989 49128.989 -1567.0255 -1567.0255 19000 -12766.902 -12766.902 -12931.243 -12931.243 317.9284 317.9284 49113.823 49113.823 -1345.4279 -1345.4279 Loop time of 26.9245 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.479 hours/ns, 37.141 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.523 | 26.523 | 26.523 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072346 | 0.072346 | 0.072346 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30165 | 0.30165 | 0.30165 | 0.0 | 1.12 Other | | 0.02748 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894276 ave 894276 max 894276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894276 Ave neighs/atom = 223.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.339979563192, Press = -3.55923620672634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12766.902 -12766.902 -12931.243 -12931.243 317.9284 317.9284 49113.823 49113.823 -1345.4279 -1345.4279 20000 -12770.971 -12770.971 -12930.973 -12930.973 309.53544 309.53544 49088.238 49088.238 -772.28494 -772.28494 Loop time of 26.8494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.245 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.377 | 26.377 | 26.377 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11483 | 0.11483 | 0.11483 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33012 | 0.33012 | 0.33012 | 0.0 | 1.23 Other | | 0.02747 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894324 ave 894324 max 894324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894324 Ave neighs/atom = 223.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.408909609966, Press = -2.05978038694255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12770.971 -12770.971 -12930.973 -12930.973 309.53544 309.53544 49088.238 49088.238 -772.28494 -772.28494 21000 -12771.26 -12771.26 -12929.616 -12929.616 306.34975 306.34975 49063.36 49063.36 -167.76532 -167.76532 Loop time of 23.304 on 1 procs for 1000 steps with 4000 atoms Performance: 3.708 ns/day, 6.473 hours/ns, 42.911 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.913 | 22.913 | 22.913 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097559 | 0.097559 | 0.097559 | 0.0 | 0.42 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2669 | 0.2669 | 0.2669 | 0.0 | 1.15 Other | | 0.02691 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894536 ave 894536 max 894536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894536 Ave neighs/atom = 223.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.334394534507, Press = -1.50582785906604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12771.26 -12771.26 -12929.616 -12929.616 306.34975 306.34975 49063.36 49063.36 -167.76532 -167.76532 22000 -12773.016 -12773.016 -12932.569 -12932.569 308.66615 308.66615 49048.083 49048.083 64.801786 64.801786 Loop time of 25.0669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.963 hours/ns, 39.893 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.708 | 24.708 | 24.708 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072142 | 0.072142 | 0.072142 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2598 | 0.2598 | 0.2598 | 0.0 | 1.04 Other | | 0.02701 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894612 ave 894612 max 894612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894612 Ave neighs/atom = 223.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.344752538693, Press = -2.66603742853647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12773.016 -12773.016 -12932.569 -12932.569 308.66615 308.66615 49048.083 49048.083 64.801786 64.801786 23000 -12767.815 -12767.815 -12931.759 -12931.759 317.15949 317.15949 49062.539 49062.539 -60.830776 -60.830776 Loop time of 26.3207 on 1 procs for 1000 steps with 4000 atoms Performance: 3.283 ns/day, 7.311 hours/ns, 37.993 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.943 | 25.943 | 25.943 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07232 | 0.07232 | 0.07232 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26487 | 0.26487 | 0.26487 | 0.0 | 1.01 Other | | 0.04033 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894776 ave 894776 max 894776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894776 Ave neighs/atom = 223.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.41248130488, Press = -3.16063543997234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12767.815 -12767.815 -12931.759 -12931.759 317.15949 317.15949 49062.539 49062.539 -60.830776 -60.830776 24000 -12768.037 -12768.037 -12932.649 -12932.649 318.45211 318.45211 49052.477 49052.477 60.07088 60.07088 Loop time of 30.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.382 hours/ns, 33.141 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.604 | 29.604 | 29.604 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35218 | 0.35218 | 0.35218 | 0.0 | 1.17 Other | | 0.094 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894704 ave 894704 max 894704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894704 Ave neighs/atom = 223.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.384040805733, Press = -2.57903821072712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12768.037 -12768.037 -12932.649 -12932.649 318.45211 318.45211 49052.477 49052.477 60.07088 60.07088 25000 -12767.579 -12767.579 -12930.836 -12930.836 315.83178 315.83178 49046.34 49046.34 297.49345 297.49345 Loop time of 26.2977 on 1 procs for 1000 steps with 4000 atoms Performance: 3.285 ns/day, 7.305 hours/ns, 38.026 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.872 | 25.872 | 25.872 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 0.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29561 | 0.29561 | 0.29561 | 0.0 | 1.12 Other | | 0.02719 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894724 ave 894724 max 894724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894724 Ave neighs/atom = 223.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.394786415503, Press = -2.8847520878322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12767.579 -12767.579 -12930.836 -12930.836 315.83178 315.83178 49046.34 49046.34 297.49345 297.49345 26000 -12771.074 -12771.074 -12933.386 -12933.386 314.00354 314.00354 49037.214 49037.214 485.35192 485.35192 Loop time of 24.4203 on 1 procs for 1000 steps with 4000 atoms Performance: 3.538 ns/day, 6.783 hours/ns, 40.950 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.954 | 23.954 | 23.954 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11747 | 0.11747 | 0.11747 | 0.0 | 0.48 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29059 | 0.29059 | 0.29059 | 0.0 | 1.19 Other | | 0.05868 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894682 ave 894682 max 894682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894682 Ave neighs/atom = 223.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.434863569062, Press = -2.37144499178292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12771.074 -12771.074 -12933.386 -12933.386 314.00354 314.00354 49037.214 49037.214 485.35192 485.35192 27000 -12769.294 -12769.294 -12932.506 -12932.506 315.74459 315.74459 49013.367 49013.367 841.79611 841.79611 Loop time of 24.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.882 hours/ns, 40.364 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.372 | 24.372 | 24.372 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098084 | 0.098084 | 0.098084 | 0.0 | 0.40 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26348 | 0.26348 | 0.26348 | 0.0 | 1.06 Other | | 0.04107 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894956 ave 894956 max 894956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894956 Ave neighs/atom = 223.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.467747843215, Press = -2.55207961422314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12769.294 -12769.294 -12932.506 -12932.506 315.74459 315.74459 49013.367 49013.367 841.79611 841.79611 28000 -12769.651 -12769.651 -12930.94 -12930.94 312.0256 312.0256 49005.435 49005.435 1181.1099 1181.1099 Loop time of 25.7804 on 1 procs for 1000 steps with 4000 atoms Performance: 3.351 ns/day, 7.161 hours/ns, 38.789 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.355 | 25.355 | 25.355 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079833 | 0.079833 | 0.079833 | 0.0 | 0.31 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.31958 | 0.31958 | 0.31958 | 0.0 | 1.24 Other | | 0.02645 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894888 ave 894888 max 894888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894888 Ave neighs/atom = 223.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.495411751401, Press = -3.02817851690117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12769.651 -12769.651 -12930.94 -12930.94 312.0256 312.0256 49005.435 49005.435 1181.1099 1181.1099 29000 -12772.257 -12772.257 -12934.346 -12934.346 313.57106 313.57106 49010.148 49010.148 949.33578 949.33578 Loop time of 25.2621 on 1 procs for 1000 steps with 4000 atoms Performance: 3.420 ns/day, 7.017 hours/ns, 39.585 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.879 | 24.879 | 24.879 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071157 | 0.071157 | 0.071157 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26983 | 0.26983 | 0.26983 | 0.0 | 1.07 Other | | 0.04242 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895032 ave 895032 max 895032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895032 Ave neighs/atom = 223.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.518934653971, Press = -4.39694998593866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12772.257 -12772.257 -12934.346 -12934.346 313.57106 313.57106 49010.148 49010.148 949.33578 949.33578 30000 -12765.34 -12765.34 -12926.22 -12926.22 311.2329 311.2329 49068.494 49068.494 -112.35841 -112.35841 Loop time of 26.0438 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.234 hours/ns, 38.397 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.644 | 25.644 | 25.644 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084936 | 0.084936 | 0.084936 | 0.0 | 0.33 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27628 | 0.27628 | 0.27628 | 0.0 | 1.06 Other | | 0.03904 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894762 ave 894762 max 894762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894762 Ave neighs/atom = 223.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.600820989365, Press = -4.95415914608061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12765.34 -12765.34 -12926.22 -12926.22 311.2329 311.2329 49068.494 49068.494 -112.35841 -112.35841 31000 -12769.517 -12769.517 -12931.054 -12931.054 312.50534 312.50534 49077.812 49077.812 -574.74263 -574.74263 Loop time of 22.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.867 ns/day, 6.206 hours/ns, 44.762 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.977 | 21.977 | 21.977 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073774 | 0.073774 | 0.073774 | 0.0 | 0.33 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.26072 | 0.26072 | 0.26072 | 0.0 | 1.17 Other | | 0.02948 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894392 ave 894392 max 894392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894392 Ave neighs/atom = 223.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.661441884587, Press = -3.44740231849151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12769.517 -12769.517 -12931.054 -12931.054 312.50534 312.50534 49077.812 49077.812 -574.74263 -574.74263 32000 -12770.463 -12770.463 -12933.498 -12933.498 315.40254 315.40254 49086.438 49086.438 -670.09257 -670.09257 Loop time of 25.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 3.323 ns/day, 7.222 hours/ns, 38.465 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.589 | 25.589 | 25.589 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26364 | 0.26364 | 0.26364 | 0.0 | 1.01 Other | | 0.02742 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894618 ave 894618 max 894618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894618 Ave neighs/atom = 223.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744183847438, Press = -2.71986693455912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12770.463 -12770.463 -12933.498 -12933.498 315.40254 315.40254 49086.438 49086.438 -670.09257 -670.09257 33000 -12765.94 -12765.94 -12930.439 -12930.439 318.23498 318.23498 49126.476 49126.476 -1480.3859 -1480.3859 Loop time of 25.6638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.367 ns/day, 7.129 hours/ns, 38.965 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.29 | 25.29 | 25.29 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079829 | 0.079829 | 0.079829 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26645 | 0.26645 | 0.26645 | 0.0 | 1.04 Other | | 0.02699 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894618 ave 894618 max 894618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894618 Ave neighs/atom = 223.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.785401756397, Press = -2.04632451686961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12765.94 -12765.94 -12930.439 -12930.439 318.23498 318.23498 49126.476 49126.476 -1480.3859 -1480.3859 34000 -12769.189 -12769.189 -12934.68 -12934.68 320.15363 320.15363 49110.439 49110.439 -1277.8838 -1277.8838 Loop time of 22.8057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.789 ns/day, 6.335 hours/ns, 43.849 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.463 | 22.463 | 22.463 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071698 | 0.071698 | 0.071698 | 0.0 | 0.31 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.24395 | 0.24395 | 0.24395 | 0.0 | 1.07 Other | | 0.02694 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894138 ave 894138 max 894138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894138 Ave neighs/atom = 223.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.775019899823, Press = -0.932289368225438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12769.189 -12769.189 -12934.68 -12934.68 320.15363 320.15363 49110.439 49110.439 -1277.8838 -1277.8838 35000 -12771.981 -12771.981 -12932.633 -12932.633 310.79118 310.79118 49073.433 49073.433 -443.4556 -443.4556 Loop time of 20.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.238 ns/day, 5.663 hours/ns, 49.054 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.057 | 20.057 | 20.057 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071015 | 0.071015 | 0.071015 | 0.0 | 0.35 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.23122 | 0.23122 | 0.23122 | 0.0 | 1.13 Other | | 0.02701 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894398 ave 894398 max 894398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894398 Ave neighs/atom = 223.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79943632623, Press = -0.0631980664304252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12771.981 -12771.981 -12932.633 -12932.633 310.79118 310.79118 49073.433 49073.433 -443.4556 -443.4556 36000 -12765.434 -12765.434 -12931.251 -12931.251 320.78471 320.78471 49041.996 49041.996 435.37306 435.37306 Loop time of 20.203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.277 ns/day, 5.612 hours/ns, 49.497 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.862 | 19.862 | 19.862 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070521 | 0.070521 | 0.070521 | 0.0 | 0.35 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.24399 | 0.24399 | 0.24399 | 0.0 | 1.21 Other | | 0.02684 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894494 ave 894494 max 894494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894494 Ave neighs/atom = 223.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880004245181, Press = -0.651337507876386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12765.434 -12765.434 -12931.251 -12931.251 320.78471 320.78471 49041.996 49041.996 435.37306 435.37306 37000 -12770.24 -12770.24 -12929.267 -12929.267 307.65031 307.65031 49033.898 49033.898 629.15307 629.15307 Loop time of 19.7932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.522 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.468 | 19.468 | 19.468 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070362 | 0.070362 | 0.070362 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22836 | 0.22836 | 0.22836 | 0.0 | 1.15 Other | | 0.02642 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894578 ave 894578 max 894578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894578 Ave neighs/atom = 223.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911561936069, Press = -1.25926905023835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12770.24 -12770.24 -12929.267 -12929.267 307.65031 307.65031 49033.898 49033.898 629.15307 629.15307 38000 -12765.208 -12765.208 -12929.545 -12929.545 317.92259 317.92259 49033.329 49033.329 647.268 647.268 Loop time of 20.2599 on 1 procs for 1000 steps with 4000 atoms Performance: 4.265 ns/day, 5.628 hours/ns, 49.359 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072007 | 0.072007 | 0.072007 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2337 | 0.2337 | 0.2337 | 0.0 | 1.15 Other | | 0.02752 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894670 ave 894670 max 894670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894670 Ave neighs/atom = 223.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.995043868947, Press = -1.53272203575435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12765.208 -12765.208 -12929.545 -12929.545 317.92259 317.92259 49033.329 49033.329 647.268 647.268 39000 -12768.912 -12768.912 -12931.538 -12931.538 314.61104 314.61104 49035.567 49035.567 398.66973 398.66973 Loop time of 20.9981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.115 ns/day, 5.833 hours/ns, 47.623 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.617 | 20.617 | 20.617 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085958 | 0.085958 | 0.085958 | 0.0 | 0.41 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26849 | 0.26849 | 0.26849 | 0.0 | 1.28 Other | | 0.02663 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894626 ave 894626 max 894626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894626 Ave neighs/atom = 223.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.97180015389, Press = -1.47004503955883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12768.912 -12768.912 -12931.538 -12931.538 314.61104 314.61104 49035.567 49035.567 398.66973 398.66973 40000 -12769.983 -12769.983 -12933.299 -12933.299 315.94469 315.94469 49038.667 49038.667 303.42746 303.42746 Loop time of 20.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.136 ns/day, 5.803 hours/ns, 47.870 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.554 | 20.554 | 20.554 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072167 | 0.072167 | 0.072167 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23604 | 0.23604 | 0.23604 | 0.0 | 1.13 Other | | 0.0275 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894702 ave 894702 max 894702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894702 Ave neighs/atom = 223.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959511655432, Press = -1.77396516520287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12769.983 -12769.983 -12933.299 -12933.299 315.94469 315.94469 49038.667 49038.667 303.42746 303.42746 41000 -12774.673 -12774.673 -12933.836 -12933.836 307.91134 307.91134 49017.205 49017.205 628.52732 628.52732 Loop time of 20.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.192 ns/day, 5.725 hours/ns, 48.516 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.284 | 20.284 | 20.284 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071035 | 0.071035 | 0.071035 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23016 | 0.23016 | 0.23016 | 0.0 | 1.12 Other | | 0.02656 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894800 ave 894800 max 894800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894800 Ave neighs/atom = 223.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914683336008, Press = -2.04813325716261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12774.673 -12774.673 -12933.836 -12933.836 307.91134 307.91134 49017.205 49017.205 628.52732 628.52732 42000 -12769.185 -12769.185 -12932.26 -12932.26 315.48073 315.48073 49048.276 49048.276 166.35415 166.35415 Loop time of 21.2723 on 1 procs for 1000 steps with 4000 atoms Performance: 4.062 ns/day, 5.909 hours/ns, 47.009 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.93 | 20.93 | 20.93 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083282 | 0.083282 | 0.083282 | 0.0 | 0.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23095 | 0.23095 | 0.23095 | 0.0 | 1.09 Other | | 0.02769 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894826 ave 894826 max 894826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894826 Ave neighs/atom = 223.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912897973392, Press = -2.93914846948323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12769.185 -12769.185 -12932.26 -12932.26 315.48073 315.48073 49048.276 49048.276 166.35415 166.35415 43000 -12771.386 -12771.386 -12932.309 -12932.309 311.31619 311.31619 49080.48 49080.48 -634.28723 -634.28723 Loop time of 21.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.502 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.703 | 20.703 | 20.703 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071716 | 0.071716 | 0.071716 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23371 | 0.23371 | 0.23371 | 0.0 | 1.11 Other | | 0.04328 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894696 ave 894696 max 894696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894696 Ave neighs/atom = 223.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888765817826, Press = -3.11926572865326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12771.386 -12771.386 -12932.309 -12932.309 311.31619 311.31619 49080.48 49080.48 -634.28723 -634.28723 44000 -12768.76 -12768.76 -12929.743 -12929.743 311.43423 311.43423 49108.247 49108.247 -1055.3993 -1055.3993 Loop time of 20.3163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.253 ns/day, 5.643 hours/ns, 49.221 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.986 | 19.986 | 19.986 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072431 | 0.072431 | 0.072431 | 0.0 | 0.36 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 1.14 Other | | 0.02674 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894408 ave 894408 max 894408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894408 Ave neighs/atom = 223.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891848235678, Press = -2.47742591124915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12768.76 -12768.76 -12929.743 -12929.743 311.43423 311.43423 49108.247 49108.247 -1055.3993 -1055.3993 45000 -12771.264 -12771.264 -12934.168 -12934.168 315.14751 315.14751 49091.095 49091.095 -891.52457 -891.52457 Loop time of 19.9863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.657 | 19.657 | 19.657 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070931 | 0.070931 | 0.070931 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23174 | 0.23174 | 0.23174 | 0.0 | 1.16 Other | | 0.02684 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894178 ave 894178 max 894178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894178 Ave neighs/atom = 223.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914233229254, Press = -1.72379115189085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12771.264 -12771.264 -12934.168 -12934.168 315.14751 315.14751 49091.095 49091.095 -891.52457 -891.52457 46000 -12766.308 -12766.308 -12930.993 -12930.993 318.59536 318.59536 49090.511 49090.511 -638.67058 -638.67058 Loop time of 19.8346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.507 | 19.507 | 19.507 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070538 | 0.070538 | 0.070538 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 1.16 Other | | 0.02683 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894334 ave 894334 max 894334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894334 Ave neighs/atom = 223.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.958214831523, Press = -1.32778424284886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12766.308 -12766.308 -12930.993 -12930.993 318.59536 318.59536 49090.511 49090.511 -638.67058 -638.67058 47000 -12776.164 -12776.164 -12933.536 -12933.536 304.44667 304.44667 49068.86 49068.86 -427.70943 -427.70943 Loop time of 19.77 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.442 | 19.442 | 19.442 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070906 | 0.070906 | 0.070906 | 0.0 | 0.36 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.23013 | 0.23013 | 0.23013 | 0.0 | 1.16 Other | | 0.02695 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894338 ave 894338 max 894338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894338 Ave neighs/atom = 223.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931917757186, Press = -0.961906895820417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12776.164 -12776.164 -12933.536 -12933.536 304.44667 304.44667 49068.86 49068.86 -427.70943 -427.70943 48000 -12769.59 -12769.59 -12932.799 -12932.799 315.73896 315.73896 49074.054 49074.054 -310.35853 -310.35853 Loop time of 20.021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.561 hours/ns, 49.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.691 | 19.691 | 19.691 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071141 | 0.071141 | 0.071141 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23179 | 0.23179 | 0.23179 | 0.0 | 1.16 Other | | 0.02714 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894458 ave 894458 max 894458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894458 Ave neighs/atom = 223.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9147131019, Press = -0.682914093484254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12769.59 -12769.59 -12932.799 -12932.799 315.73896 315.73896 49074.054 49074.054 -310.35853 -310.35853 49000 -12770.293 -12770.293 -12931.695 -12931.695 312.24375 312.24375 49031.312 49031.312 594.23585 594.23585 Loop time of 19.7921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.464 | 19.464 | 19.464 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070397 | 0.070397 | 0.070397 | 0.0 | 0.36 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23088 | 0.23088 | 0.23088 | 0.0 | 1.17 Other | | 0.02674 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894640 ave 894640 max 894640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894640 Ave neighs/atom = 223.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889485392518, Press = -0.111155561532384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12770.293 -12770.293 -12931.695 -12931.695 312.24375 312.24375 49031.312 49031.312 594.23585 594.23585 50000 -12774.658 -12774.658 -12931.953 -12931.953 304.29696 304.29696 48993.652 48993.652 1335.2173 1335.2173 Loop time of 19.9389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070826 | 0.070826 | 0.070826 | 0.0 | 0.36 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.23157 | 0.23157 | 0.23157 | 0.0 | 1.16 Other | | 0.02695 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894704 ave 894704 max 894704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894704 Ave neighs/atom = 223.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.886295358324, Press = -0.569265540307792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12774.658 -12774.658 -12931.953 -12931.953 304.29696 304.29696 48993.652 48993.652 1335.2173 1335.2173 51000 -12773.093 -12773.093 -12933.033 -12933.033 309.41516 309.41516 48999.209 48999.209 1347.3399 1347.3399 Loop time of 19.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.121 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.236 | 19.236 | 19.236 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070596 | 0.070596 | 0.070596 | 0.0 | 0.36 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.22855 | 0.22855 | 0.22855 | 0.0 | 1.17 Other | | 0.02643 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895134 ave 895134 max 895134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895134 Ave neighs/atom = 223.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876095687947, Press = -1.08087036869764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12773.093 -12773.093 -12933.033 -12933.033 309.41516 309.41516 48999.209 48999.209 1347.3399 1347.3399 52000 -12767.123 -12767.123 -12934.872 -12934.872 324.52197 324.52197 49014.148 49014.148 1030.0813 1030.0813 Loop time of 20.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.283 ns/day, 5.604 hours/ns, 49.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.843 | 19.843 | 19.843 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071182 | 0.071182 | 0.071182 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23331 | 0.23331 | 0.23331 | 0.0 | 1.16 Other | | 0.02714 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894928 ave 894928 max 894928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894928 Ave neighs/atom = 223.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.864806170292, Press = -1.3786316622356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12767.123 -12767.123 -12934.872 -12934.872 324.52197 324.52197 49014.148 49014.148 1030.0813 1030.0813 53000 -12771.801 -12771.801 -12935.589 -12935.589 316.86017 316.86017 49013.669 49013.669 952.49365 952.49365 Loop time of 19.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.405 hours/ns, 51.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.136 | 19.136 | 19.136 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069334 | 0.069334 | 0.069334 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22617 | 0.22617 | 0.22617 | 0.0 | 1.16 Other | | 0.02617 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894948 ave 894948 max 894948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894948 Ave neighs/atom = 223.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869978961157, Press = -1.61311482952447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12771.801 -12771.801 -12935.589 -12935.589 316.86017 316.86017 49013.669 49013.669 952.49365 952.49365 54000 -12768.054 -12768.054 -12930.564 -12930.564 314.38636 314.38636 49035.919 49035.919 494.27553 494.27553 Loop time of 19.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.367 ns/day, 5.495 hours/ns, 50.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069919 | 0.069919 | 0.069919 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22869 | 0.22869 | 0.22869 | 0.0 | 1.16 Other | | 0.0267 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894998 ave 894998 max 894998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894998 Ave neighs/atom = 223.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853323714339, Press = -1.97631525789976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12768.054 -12768.054 -12930.564 -12930.564 314.38636 314.38636 49035.919 49035.919 494.27553 494.27553 55000 -12775.162 -12775.162 -12934.121 -12934.121 307.5168 307.5168 49066.721 49066.721 -299.82486 -299.82486 Loop time of 19.65 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0701 | 0.0701 | 0.0701 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22868 | 0.22868 | 0.22868 | 0.0 | 1.16 Other | | 0.02635 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894684 ave 894684 max 894684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894684 Ave neighs/atom = 223.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839357804501, Press = -2.25073490760855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12775.162 -12775.162 -12934.121 -12934.121 307.5168 307.5168 49066.721 49066.721 -299.82486 -299.82486 56000 -12770.077 -12770.077 -12929.921 -12929.921 309.2277 309.2277 49115.261 49115.261 -1190.3538 -1190.3538 Loop time of 19.7917 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.465 | 19.465 | 19.465 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070057 | 0.070057 | 0.070057 | 0.0 | 0.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.22985 | 0.22985 | 0.22985 | 0.0 | 1.16 Other | | 0.0269 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894716 ave 894716 max 894716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894716 Ave neighs/atom = 223.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821447932982, Press = -2.09443249245579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12770.077 -12770.077 -12929.921 -12929.921 309.2277 309.2277 49115.261 49115.261 -1190.3538 -1190.3538 57000 -12773.192 -12773.192 -12935.151 -12935.151 313.32029 313.32029 49146.436 49146.436 -2213.0277 -2213.0277 Loop time of 19.7229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.479 hours/ns, 50.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.396 | 19.396 | 19.396 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069921 | 0.069921 | 0.069921 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22909 | 0.22909 | 0.22909 | 0.0 | 1.16 Other | | 0.02791 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894170 ave 894170 max 894170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894170 Ave neighs/atom = 223.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79501958851, Press = -1.54073074452354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12773.192 -12773.192 -12935.151 -12935.151 313.32029 313.32029 49146.436 49146.436 -2213.0277 -2213.0277 58000 -12767.856 -12767.856 -12932.022 -12932.022 317.58954 317.58954 49107.202 49107.202 -1150.0057 -1150.0057 Loop time of 19.7797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.368 ns/day, 5.494 hours/ns, 50.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.452 | 19.452 | 19.452 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070818 | 0.070818 | 0.070818 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23022 | 0.23022 | 0.23022 | 0.0 | 1.16 Other | | 0.02661 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893956 ave 893956 max 893956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893956 Ave neighs/atom = 223.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796059889543, Press = -1.04360844415723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12767.856 -12767.856 -12932.022 -12932.022 317.58954 317.58954 49107.202 49107.202 -1150.0057 -1150.0057 59000 -12770.527 -12770.527 -12931.391 -12931.391 311.20113 311.20113 49078.783 49078.783 -396.48477 -396.48477 Loop time of 19.9293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.335 ns/day, 5.536 hours/ns, 50.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.601 | 19.601 | 19.601 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070432 | 0.070432 | 0.070432 | 0.0 | 0.35 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23093 | 0.23093 | 0.23093 | 0.0 | 1.16 Other | | 0.02674 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894068 ave 894068 max 894068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894068 Ave neighs/atom = 223.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805801921294, Press = -0.885974816347371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12770.527 -12770.527 -12931.391 -12931.391 311.20113 311.20113 49078.783 49078.783 -396.48477 -396.48477 60000 -12766.492 -12766.492 -12929.143 -12929.143 314.65864 314.65864 49070.461 49070.461 -148.5418 -148.5418 Loop time of 19.9933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.664 | 19.664 | 19.664 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071154 | 0.071154 | 0.071154 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23116 | 0.23116 | 0.23116 | 0.0 | 1.16 Other | | 0.02687 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894416 ave 894416 max 894416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894416 Ave neighs/atom = 223.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807021703543, Press = -0.812128636084883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12766.492 -12766.492 -12929.143 -12929.143 314.65864 314.65864 49070.461 49070.461 -148.5418 -148.5418 61000 -12771.037 -12771.037 -12932.143 -12932.143 311.67113 311.67113 49054.948 49054.948 49.654891 49.654891 Loop time of 20.0867 on 1 procs for 1000 steps with 4000 atoms Performance: 4.301 ns/day, 5.580 hours/ns, 49.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.755 | 19.755 | 19.755 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071384 | 0.071384 | 0.071384 | 0.0 | 0.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.23301 | 0.23301 | 0.23301 | 0.0 | 1.16 Other | | 0.02695 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894420 ave 894420 max 894420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894420 Ave neighs/atom = 223.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.839505492318, Press = -0.664062681282617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12771.037 -12771.037 -12932.143 -12932.143 311.67113 311.67113 49054.948 49054.948 49.654891 49.654891 62000 -12763.908 -12763.908 -12930.317 -12930.317 321.93003 321.93003 49022.733 49022.733 956.10151 956.10151 Loop time of 20.5163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.211 ns/day, 5.699 hours/ns, 48.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.18 | 20.18 | 20.18 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072215 | 0.072215 | 0.072215 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23628 | 0.23628 | 0.23628 | 0.0 | 1.15 Other | | 0.02778 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894782 ave 894782 max 894782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894782 Ave neighs/atom = 223.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871610736699, Press = -0.245006640548206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12763.908 -12763.908 -12930.317 -12930.317 321.93003 321.93003 49022.733 49022.733 956.10151 956.10151 63000 -12770.05 -12770.05 -12931.866 -12931.866 313.04294 313.04294 48998.889 48998.889 1340.8207 1340.8207 Loop time of 20.1218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.79 | 19.79 | 19.79 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071047 | 0.071047 | 0.071047 | 0.0 | 0.35 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.23378 | 0.23378 | 0.23378 | 0.0 | 1.16 Other | | 0.02719 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894846 ave 894846 max 894846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894846 Ave neighs/atom = 223.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892398923581, Press = -0.744643059767633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12770.05 -12770.05 -12931.866 -12931.866 313.04294 313.04294 48998.889 48998.889 1340.8207 1340.8207 64000 -12769.077 -12769.077 -12931.937 -12931.937 315.06215 315.06215 48984.955 48984.955 1731.3487 1731.3487 Loop time of 19.7715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.443 | 19.443 | 19.443 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071386 | 0.071386 | 0.071386 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22989 | 0.22989 | 0.22989 | 0.0 | 1.16 Other | | 0.02672 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895064 ave 895064 max 895064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895064 Ave neighs/atom = 223.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900362602538, Press = -1.29561870636283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12769.077 -12769.077 -12931.937 -12931.937 315.06215 315.06215 48984.955 48984.955 1731.3487 1731.3487 65000 -12770.513 -12770.513 -12931.892 -12931.892 312.19889 312.19889 49017.571 49017.571 869.03764 869.03764 Loop time of 19.9896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.659 | 19.659 | 19.659 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0714 | 0.0714 | 0.0714 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23151 | 0.23151 | 0.23151 | 0.0 | 1.16 Other | | 0.02789 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895130 ave 895130 max 895130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895130 Ave neighs/atom = 223.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899487910698, Press = -1.57391012581887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12770.513 -12770.513 -12931.892 -12931.892 312.19889 312.19889 49017.571 49017.571 869.03764 869.03764 66000 -12766.452 -12766.452 -12928.167 -12928.167 312.84924 312.84924 49057.487 49057.487 51.173003 51.173003 Loop time of 19.2196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.9 | 18.9 | 18.9 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068735 | 0.068735 | 0.068735 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22509 | 0.22509 | 0.22509 | 0.0 | 1.17 Other | | 0.026 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894896 ave 894896 max 894896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894896 Ave neighs/atom = 223.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92359040517, Press = -1.31294076696907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12766.452 -12766.452 -12928.167 -12928.167 312.84924 312.84924 49057.487 49057.487 51.173003 51.173003 67000 -12776.774 -12776.774 -12933.35 -12933.35 302.90597 302.90597 49055.163 49055.163 -179.25277 -179.25277 Loop time of 20.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.8 | 19.8 | 19.8 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071549 | 0.071549 | 0.071549 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23234 | 0.23234 | 0.23234 | 0.0 | 1.15 Other | | 0.0271 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894556 ave 894556 max 894556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894556 Ave neighs/atom = 223.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.901843641301, Press = -1.12927734206783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12776.774 -12776.774 -12933.35 -12933.35 302.90597 302.90597 49055.163 49055.163 -179.25277 -179.25277 68000 -12772.765 -12772.765 -12932.643 -12932.643 309.29368 309.29368 49063.678 49063.678 -330.22047 -330.22047 Loop time of 20.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 4.310 ns/day, 5.568 hours/ns, 49.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071372 | 0.071372 | 0.071372 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23232 | 0.23232 | 0.23232 | 0.0 | 1.16 Other | | 0.02713 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894686 ave 894686 max 894686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894686 Ave neighs/atom = 223.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892150342308, Press = -1.15293002813401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12772.765 -12772.765 -12932.643 -12932.643 309.29368 309.29368 49063.678 49063.678 -330.22047 -330.22047 69000 -12770.936 -12770.936 -12933.324 -12933.324 314.15011 314.15011 49084.213 49084.213 -687.8232 -687.8232 Loop time of 20.4373 on 1 procs for 1000 steps with 4000 atoms Performance: 4.228 ns/day, 5.677 hours/ns, 48.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.1 | 20.1 | 20.1 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072416 | 0.072416 | 0.072416 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23708 | 0.23708 | 0.23708 | 0.0 | 1.16 Other | | 0.0278 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894472 ave 894472 max 894472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894472 Ave neighs/atom = 223.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899233287208, Press = -1.00262338982424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12770.936 -12770.936 -12933.324 -12933.324 314.15011 314.15011 49084.213 49084.213 -687.8232 -687.8232 70000 -12774.833 -12774.833 -12937.6 -12937.6 314.88363 314.88363 49086.478 49086.478 -857.04286 -857.04286 Loop time of 19.9383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.538 hours/ns, 50.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.607 | 19.607 | 19.607 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071083 | 0.071083 | 0.071083 | 0.0 | 0.36 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.23137 | 0.23137 | 0.23137 | 0.0 | 1.16 Other | | 0.02841 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894508 ave 894508 max 894508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894508 Ave neighs/atom = 223.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907586116566, Press = -0.450243015967744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12774.833 -12774.833 -12937.6 -12937.6 314.88363 314.88363 49086.478 49086.478 -857.04286 -857.04286 71000 -12769.641 -12769.641 -12931.065 -12931.065 312.28621 312.28621 49067.434 49067.434 -250.59129 -250.59129 Loop time of 20.0602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.73 | 19.73 | 19.73 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070749 | 0.070749 | 0.070749 | 0.0 | 0.35 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23237 | 0.23237 | 0.23237 | 0.0 | 1.16 Other | | 0.02709 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894636 ave 894636 max 894636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894636 Ave neighs/atom = 223.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881264090688, Press = 0.0535949709027011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12769.641 -12769.641 -12931.065 -12931.065 312.28621 312.28621 49067.434 49067.434 -250.59129 -250.59129 72000 -12775.341 -12775.341 -12933.637 -12933.637 306.23374 306.23374 49020.903 49020.903 550.14835 550.14835 Loop time of 20.1557 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.599 hours/ns, 49.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.823 | 19.823 | 19.823 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072019 | 0.072019 | 0.072019 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23301 | 0.23301 | 0.23301 | 0.0 | 1.16 Other | | 0.02717 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894636 ave 894636 max 894636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894636 Ave neighs/atom = 223.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870845535583, Press = -0.259290495952486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12775.341 -12775.341 -12933.637 -12933.637 306.23374 306.23374 49020.903 49020.903 550.14835 550.14835 73000 -12769.53 -12769.53 -12934.595 -12934.595 319.32813 319.32813 49019.461 49019.461 796.00382 796.00382 Loop time of 19.7745 on 1 procs for 1000 steps with 4000 atoms Performance: 4.369 ns/day, 5.493 hours/ns, 50.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.449 | 19.449 | 19.449 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069995 | 0.069995 | 0.069995 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22909 | 0.22909 | 0.22909 | 0.0 | 1.16 Other | | 0.02674 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894876 ave 894876 max 894876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894876 Ave neighs/atom = 223.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865526418733, Press = -0.700968668389834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12769.53 -12769.53 -12934.595 -12934.595 319.32813 319.32813 49019.461 49019.461 796.00382 796.00382 74000 -12778.877 -12778.877 -12936.604 -12936.604 305.13334 305.13334 49018.449 49018.449 488.73945 488.73945 Loop time of 20.1278 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.796 | 19.796 | 19.796 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071202 | 0.071202 | 0.071202 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23318 | 0.23318 | 0.23318 | 0.0 | 1.16 Other | | 0.0271 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895002 ave 895002 max 895002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895002 Ave neighs/atom = 223.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842252252259, Press = -0.987549102008825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12778.877 -12778.877 -12936.604 -12936.604 305.13334 305.13334 49018.449 49018.449 488.73945 488.73945 75000 -12767.257 -12767.257 -12934.794 -12934.794 324.1122 324.1122 49049.809 49049.809 179.26637 179.26637 Loop time of 19.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070672 | 0.070672 | 0.070672 | 0.0 | 0.35 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.23121 | 0.23121 | 0.23121 | 0.0 | 1.16 Other | | 0.02673 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894890 ave 894890 max 894890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894890 Ave neighs/atom = 223.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840511586919, Press = -1.16010094056877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12767.257 -12767.257 -12934.794 -12934.794 324.1122 324.1122 49049.809 49049.809 179.26637 179.26637 76000 -12768.76 -12768.76 -12933.307 -12933.307 318.32753 318.32753 49070.227 49070.227 -216.1 -216.1 Loop time of 19.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.575 | 19.575 | 19.575 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070717 | 0.070717 | 0.070717 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23088 | 0.23088 | 0.23088 | 0.0 | 1.16 Other | | 0.02684 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894798 ave 894798 max 894798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894798 Ave neighs/atom = 223.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850077780994, Press = -1.24491787727787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12768.76 -12768.76 -12933.307 -12933.307 318.32753 318.32753 49070.227 49070.227 -216.1 -216.1 77000 -12767.809 -12767.809 -12928.346 -12928.346 310.56852 310.56852 49092.4 49092.4 -735.72884 -735.72884 Loop time of 20.2171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.616 hours/ns, 49.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.884 | 19.884 | 19.884 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071811 | 0.071811 | 0.071811 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23402 | 0.23402 | 0.23402 | 0.0 | 1.16 Other | | 0.02718 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894610 ave 894610 max 894610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894610 Ave neighs/atom = 223.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889266041767, Press = -1.14564710539863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12767.809 -12767.809 -12928.346 -12928.346 310.56852 310.56852 49092.4 49092.4 -735.72884 -735.72884 78000 -12770.742 -12770.742 -12934.259 -12934.259 316.33421 316.33421 49114.674 49114.674 -1389.2346 -1389.2346 Loop time of 20.2343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.902 | 19.902 | 19.902 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071168 | 0.071168 | 0.071168 | 0.0 | 0.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23393 | 0.23393 | 0.23393 | 0.0 | 1.16 Other | | 0.02724 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894280 ave 894280 max 894280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894280 Ave neighs/atom = 223.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908721228099, Press = -1.04674245098815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12770.742 -12770.742 -12934.259 -12934.259 316.33421 316.33421 49114.674 49114.674 -1389.2346 -1389.2346 79000 -12762.024 -12762.024 -12931.059 -12931.059 327.01025 327.01025 49136.203 49136.203 -1630.5867 -1630.5867 Loop time of 19.9855 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.65 | 19.65 | 19.65 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0713 | 0.0713 | 0.0713 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23712 | 0.23712 | 0.23712 | 0.0 | 1.19 Other | | 0.02683 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894274 ave 894274 max 894274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894274 Ave neighs/atom = 223.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931340929547, Press = -0.494760185031192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12762.024 -12762.024 -12931.059 -12931.059 327.01025 327.01025 49136.203 49136.203 -1630.5867 -1630.5867 80000 -12771.785 -12771.785 -12930.621 -12930.621 307.27969 307.27969 49086.49 49086.49 -688.12792 -688.12792 Loop time of 19.746 on 1 procs for 1000 steps with 4000 atoms Performance: 4.376 ns/day, 5.485 hours/ns, 50.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.419 | 19.419 | 19.419 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070212 | 0.070212 | 0.070212 | 0.0 | 0.36 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.23011 | 0.23011 | 0.23011 | 0.0 | 1.17 Other | | 0.02672 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893996 ave 893996 max 893996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893996 Ave neighs/atom = 223.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94784329138, Press = -0.311016636790202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12771.785 -12771.785 -12930.621 -12930.621 307.27969 307.27969 49086.49 49086.49 -688.12792 -688.12792 81000 -12769.658 -12769.658 -12931.761 -12931.761 313.59905 313.59905 49061.035 49061.035 58.512132 58.512132 Loop time of 19.7986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.500 hours/ns, 50.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070189 | 0.070189 | 0.070189 | 0.0 | 0.35 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.23035 | 0.23035 | 0.23035 | 0.0 | 1.16 Other | | 0.02676 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894450 ave 894450 max 894450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894450 Ave neighs/atom = 223.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.957696318635, Press = -0.651255219298345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12769.658 -12769.658 -12931.761 -12931.761 313.59905 313.59905 49061.035 49061.035 58.512132 58.512132 82000 -12764.701 -12764.701 -12930.024 -12930.024 319.8294 319.8294 49050.053 49050.053 338.42638 338.42638 Loop time of 19.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.500 hours/ns, 50.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.473 | 19.473 | 19.473 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07062 | 0.07062 | 0.07062 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2302 | 0.2302 | 0.2302 | 0.0 | 1.16 Other | | 0.02701 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894596 ave 894596 max 894596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894596 Ave neighs/atom = 223.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.972715082207, Press = -0.733809620733015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12764.701 -12764.701 -12930.024 -12930.024 319.8294 319.8294 49050.053 49050.053 338.42638 338.42638 83000 -12772.345 -12772.345 -12932.646 -12932.646 310.11185 310.11185 49024.027 49024.027 604.41553 604.41553 Loop time of 19.9918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.662 | 19.662 | 19.662 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070689 | 0.070689 | 0.070689 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23221 | 0.23221 | 0.23221 | 0.0 | 1.16 Other | | 0.02693 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894528 ave 894528 max 894528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894528 Ave neighs/atom = 223.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.992601210778, Press = -0.965868600717547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12772.345 -12772.345 -12932.646 -12932.646 310.11185 310.11185 49024.027 49024.027 604.41553 604.41553 84000 -12774.463 -12774.463 -12934.526 -12934.526 309.65227 309.65227 49038.99 49038.99 251.23714 251.23714 Loop time of 20.2645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.932 | 19.932 | 19.932 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071399 | 0.071399 | 0.071399 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23397 | 0.23397 | 0.23397 | 0.0 | 1.15 Other | | 0.02723 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894802 ave 894802 max 894802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894802 Ave neighs/atom = 223.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.987394509283, Press = -1.26460569321413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12774.463 -12774.463 -12934.526 -12934.526 309.65227 309.65227 49038.99 49038.99 251.23714 251.23714 85000 -12770.354 -12770.354 -12930.547 -12930.547 309.90535 309.90535 49073.908 49073.908 -385.44741 -385.44741 Loop time of 19.9534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.624 | 19.624 | 19.624 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07087 | 0.07087 | 0.07087 | 0.0 | 0.36 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.23133 | 0.23133 | 0.23133 | 0.0 | 1.16 Other | | 0.02705 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894746 ave 894746 max 894746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894746 Ave neighs/atom = 223.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965449437405, Press = -1.38956471259268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12770.354 -12770.354 -12930.547 -12930.547 309.90535 309.90535 49073.908 49073.908 -385.44741 -385.44741 86000 -12775.123 -12775.123 -12936.366 -12936.366 311.93518 311.93518 49094.066 49094.066 -1158.7051 -1158.7051 Loop time of 19.821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070794 | 0.070794 | 0.070794 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23033 | 0.23033 | 0.23033 | 0.0 | 1.16 Other | | 0.02671 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894650 ave 894650 max 894650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894650 Ave neighs/atom = 223.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.958608624099, Press = -1.22193121904103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12775.123 -12775.123 -12936.366 -12936.366 311.93518 311.93518 49094.066 49094.066 -1158.7051 -1158.7051 87000 -12770.892 -12770.892 -12934.852 -12934.852 317.19102 317.19102 49135.36 49135.36 -1895.7535 -1895.7535 Loop time of 19.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.459 hours/ns, 50.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.324 | 19.324 | 19.324 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0703 | 0.0703 | 0.0703 | 0.0 | 0.36 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23039 | 0.23039 | 0.23039 | 0.0 | 1.17 Other | | 0.02675 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894302 ave 894302 max 894302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894302 Ave neighs/atom = 223.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.963293483805, Press = -0.840442084290815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12770.892 -12770.892 -12934.852 -12934.852 317.19102 317.19102 49135.36 49135.36 -1895.7535 -1895.7535 88000 -12770.62 -12770.62 -12932.703 -12932.703 313.56081 313.56081 49093.684 49093.684 -966.50368 -966.50368 Loop time of 20.174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.283 ns/day, 5.604 hours/ns, 49.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.841 | 19.841 | 19.841 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071775 | 0.071775 | 0.071775 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23316 | 0.23316 | 0.23316 | 0.0 | 1.16 Other | | 0.02751 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894072 ave 894072 max 894072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894072 Ave neighs/atom = 223.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.979121880857, Press = -0.482925140667566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12770.62 -12770.62 -12932.703 -12932.703 313.56081 313.56081 49093.684 49093.684 -966.50368 -966.50368 89000 -12770.218 -12770.218 -12930.551 -12930.551 310.174 310.174 49069.415 49069.415 -307.37729 -307.37729 Loop time of 19.6695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.393 ns/day, 5.464 hours/ns, 50.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.344 | 19.344 | 19.344 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070415 | 0.070415 | 0.070415 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22922 | 0.22922 | 0.22922 | 0.0 | 1.17 Other | | 0.02628 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894378 ave 894378 max 894378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894378 Ave neighs/atom = 223.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.987511701742, Press = -0.665331090425744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12770.218 -12770.218 -12930.551 -12930.551 310.174 310.174 49069.415 49069.415 -307.37729 -307.37729 90000 -12775.699 -12775.699 -12934.807 -12934.807 307.80445 307.80445 49050.575 49050.575 -61.794988 -61.794988 Loop time of 19.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070265 | 0.070265 | 0.070265 | 0.0 | 0.36 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.23107 | 0.23107 | 0.23107 | 0.0 | 1.17 Other | | 0.0264 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894324 ave 894324 max 894324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894324 Ave neighs/atom = 223.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.961901518291, Press = -0.444416848014908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12775.699 -12775.699 -12934.807 -12934.807 307.80445 307.80445 49050.575 49050.575 -61.794988 -61.794988 91000 -12770.049 -12770.049 -12931.982 -12931.982 313.2691 313.2691 49013.055 49013.055 901.86986 901.86986 Loop time of 19.4753 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.151 | 19.151 | 19.151 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069613 | 0.069613 | 0.069613 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22798 | 0.22798 | 0.22798 | 0.0 | 1.17 Other | | 0.02644 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894624 ave 894624 max 894624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894624 Ave neighs/atom = 223.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.961813424633, Press = -0.513889570227788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12770.049 -12770.049 -12931.982 -12931.982 313.2691 313.2691 49013.055 49013.055 901.86986 901.86986 92000 -12770.194 -12770.194 -12930.534 -12930.534 310.18844 310.18844 48979.176 48979.176 1718.4625 1718.4625 Loop time of 19.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.362 | 19.362 | 19.362 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07539 | 0.07539 | 0.07539 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23051 | 0.23051 | 0.23051 | 0.0 | 1.17 Other | | 0.02681 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894642 ave 894642 max 894642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894642 Ave neighs/atom = 223.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.96186323421, Press = -0.812388651119892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12770.194 -12770.194 -12930.534 -12930.534 310.18844 310.18844 48979.176 48979.176 1718.4625 1718.4625 93000 -12768.147 -12768.147 -12931.368 -12931.368 315.76255 315.76255 48983.765 48983.765 1637.4763 1637.4763 Loop time of 20.077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.303 ns/day, 5.577 hours/ns, 49.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.746 | 19.746 | 19.746 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071027 | 0.071027 | 0.071027 | 0.0 | 0.35 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.23266 | 0.23266 | 0.23266 | 0.0 | 1.16 Other | | 0.02715 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895186 ave 895186 max 895186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895186 Ave neighs/atom = 223.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960647554647, Press = -1.22204811463564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12768.147 -12768.147 -12931.368 -12931.368 315.76255 315.76255 48983.765 48983.765 1637.4763 1637.4763 94000 -12774.237 -12774.237 -12934.111 -12934.111 309.28737 309.28737 49005.29 49005.29 1060.6589 1060.6589 Loop time of 20.0021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.556 hours/ns, 49.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.671 | 19.671 | 19.671 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0711 | 0.0711 | 0.0711 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23323 | 0.23323 | 0.23323 | 0.0 | 1.17 Other | | 0.02719 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895180 ave 895180 max 895180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895180 Ave neighs/atom = 223.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934577915519, Press = -1.67881526866137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12774.237 -12774.237 -12934.111 -12934.111 309.28737 309.28737 49005.29 49005.29 1060.6589 1060.6589 95000 -12768.824 -12768.824 -12931.48 -12931.48 314.6683 314.6683 49082.275 49082.275 -540.6907 -540.6907 Loop time of 20.1698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.284 ns/day, 5.603 hours/ns, 49.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.837 | 19.837 | 19.837 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071459 | 0.071459 | 0.071459 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23363 | 0.23363 | 0.23363 | 0.0 | 1.16 Other | | 0.02725 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895012 ave 895012 max 895012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895012 Ave neighs/atom = 223.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925827920535, Press = -1.17374126159266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12768.824 -12768.824 -12931.48 -12931.48 314.6683 314.6683 49082.275 49082.275 -540.6907 -540.6907 96000 -12775.518 -12775.518 -12935.972 -12935.972 310.40873 310.40873 49087.838 49087.838 -900.13836 -900.13836 Loop time of 20.1491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.288 ns/day, 5.597 hours/ns, 49.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.817 | 19.817 | 19.817 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071343 | 0.071343 | 0.071343 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23365 | 0.23365 | 0.23365 | 0.0 | 1.16 Other | | 0.02717 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894364 ave 894364 max 894364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894364 Ave neighs/atom = 223.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913381126276, Press = -0.890273368717972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12775.518 -12775.518 -12935.972 -12935.972 310.40873 310.40873 49087.838 49087.838 -900.13836 -900.13836 97000 -12771.108 -12771.108 -12932.388 -12932.388 312.00705 312.00705 49108.569 49108.569 -1123.3519 -1123.3519 Loop time of 20.2609 on 1 procs for 1000 steps with 4000 atoms Performance: 4.264 ns/day, 5.628 hours/ns, 49.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.928 | 19.928 | 19.928 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071264 | 0.071264 | 0.071264 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23426 | 0.23426 | 0.23426 | 0.0 | 1.16 Other | | 0.02756 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894402 ave 894402 max 894402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894402 Ave neighs/atom = 223.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91441612097, Press = -0.844367384636039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12771.108 -12771.108 -12932.388 -12932.388 312.00705 312.00705 49108.569 49108.569 -1123.3519 -1123.3519 98000 -12763.566 -12763.566 -12927.819 -12927.819 317.75895 317.75895 49127.795 49127.795 -1353.507 -1353.507 Loop time of 19.5693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.245 | 19.245 | 19.245 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069769 | 0.069769 | 0.069769 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22834 | 0.22834 | 0.22834 | 0.0 | 1.17 Other | | 0.02637 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894388 ave 894388 max 894388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894388 Ave neighs/atom = 223.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922404614784, Press = -0.591263648676724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12763.566 -12763.566 -12927.819 -12927.819 317.75895 317.75895 49127.795 49127.795 -1353.507 -1353.507 99000 -12773.148 -12773.148 -12933.834 -12933.834 310.85718 310.85718 49108.554 49108.554 -1333.6001 -1333.6001 Loop time of 19.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.023 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06985 | 0.06985 | 0.06985 | 0.0 | 0.36 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23168 | 0.23168 | 0.23168 | 0.0 | 1.18 Other | | 0.02663 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894036 ave 894036 max 894036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894036 Ave neighs/atom = 223.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940010782379, Press = -0.203865122229609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12773.148 -12773.148 -12933.834 -12933.834 310.85718 310.85718 49108.554 49108.554 -1333.6001 -1333.6001 100000 -12769.063 -12769.063 -12931.277 -12931.277 313.81469 313.81469 49083.66 49083.66 -629.34047 -629.34047 Loop time of 19.9509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.621 | 19.621 | 19.621 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071151 | 0.071151 | 0.071151 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23138 | 0.23138 | 0.23138 | 0.0 | 1.16 Other | | 0.02699 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894412 ave 894412 max 894412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894412 Ave neighs/atom = 223.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936684440371, Press = 0.128180402916169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12769.063 -12769.063 -12931.277 -12931.277 313.81469 313.81469 49083.66 49083.66 -629.34047 -629.34047 101000 -12772.457 -12772.457 -12935.564 -12935.564 315.54101 315.54101 49043.344 49043.344 135.09611 135.09611 Loop time of 20.3225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.251 ns/day, 5.645 hours/ns, 49.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.986 | 19.986 | 19.986 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071642 | 0.071642 | 0.071642 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23739 | 0.23739 | 0.23739 | 0.0 | 1.17 Other | | 0.02752 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894400 ave 894400 max 894400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894400 Ave neighs/atom = 223.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944786386936, Press = -0.246237835649064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12772.457 -12772.457 -12935.564 -12935.564 315.54101 315.54101 49043.344 49043.344 135.09611 135.09611 102000 -12765.222 -12765.222 -12931.077 -12931.077 320.85836 320.85836 49039.305 49039.305 516.19615 516.19615 Loop time of 20.4836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.148 | 20.148 | 20.148 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072034 | 0.072034 | 0.072034 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23578 | 0.23578 | 0.23578 | 0.0 | 1.15 Other | | 0.02761 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894974 ave 894974 max 894974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894974 Ave neighs/atom = 223.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959691966948, Press = -0.405889901621643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12765.222 -12765.222 -12931.077 -12931.077 320.85836 320.85836 49039.305 49039.305 516.19615 516.19615 103000 -12770.814 -12770.814 -12930.791 -12930.791 309.48567 309.48567 49023.339 49023.339 764.98452 764.98452 Loop time of 20.2904 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.636 hours/ns, 49.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.957 | 19.957 | 19.957 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071691 | 0.071691 | 0.071691 | 0.0 | 0.35 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.2338 | 0.2338 | 0.2338 | 0.0 | 1.15 Other | | 0.02743 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894890 ave 894890 max 894890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894890 Ave neighs/atom = 223.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959551877909, Press = -0.54854696137701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12770.814 -12770.814 -12930.791 -12930.791 309.48567 309.48567 49023.339 49023.339 764.98452 764.98452 104000 -12775.155 -12775.155 -12933.668 -12933.668 306.65426 306.65426 48987.061 48987.061 1345.4915 1345.4915 Loop time of 19.9307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.335 ns/day, 5.536 hours/ns, 50.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.601 | 19.601 | 19.601 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070893 | 0.070893 | 0.070893 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2314 | 0.2314 | 0.2314 | 0.0 | 1.16 Other | | 0.02694 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894802 ave 894802 max 894802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894802 Ave neighs/atom = 223.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.957983386447, Press = -0.636154737948615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12775.155 -12775.155 -12933.668 -12933.668 306.65426 306.65426 48987.061 48987.061 1345.4915 1345.4915 105000 -12769.652 -12769.652 -12933.69 -12933.69 317.34377 317.34377 48959.092 48959.092 2085.9772 2085.9772 Loop time of 19.9158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.338 ns/day, 5.532 hours/ns, 50.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.587 | 19.587 | 19.587 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070977 | 0.070977 | 0.070977 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23055 | 0.23055 | 0.23055 | 0.0 | 1.16 Other | | 0.0267 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895336 ave 895336 max 895336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895336 Ave neighs/atom = 223.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938812482425, Press = -1.06638393124982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12769.652 -12769.652 -12933.69 -12933.69 317.34377 317.34377 48959.092 48959.092 2085.9772 2085.9772 106000 -12772.194 -12772.194 -12929.843 -12929.843 304.98093 304.98093 49030.389 49030.389 499.63955 499.63955 Loop time of 20.7049 on 1 procs for 1000 steps with 4000 atoms Performance: 4.173 ns/day, 5.751 hours/ns, 48.298 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.361 | 20.361 | 20.361 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072724 | 0.072724 | 0.072724 | 0.0 | 0.35 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.24311 | 0.24311 | 0.24311 | 0.0 | 1.17 Other | | 0.02778 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895516 ave 895516 max 895516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895516 Ave neighs/atom = 223.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944247911325, Press = -1.26319786837372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12772.194 -12772.194 -12929.843 -12929.843 304.98093 304.98093 49030.389 49030.389 499.63955 499.63955 107000 -12771.979 -12771.979 -12933.566 -12933.566 312.60099 312.60099 49080.809 49080.809 -640.38625 -640.38625 Loop time of 21.0316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.108 ns/day, 5.842 hours/ns, 47.548 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.681 | 20.681 | 20.681 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075184 | 0.075184 | 0.075184 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24764 | 0.24764 | 0.24764 | 0.0 | 1.18 Other | | 0.02781 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894762 ave 894762 max 894762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894762 Ave neighs/atom = 223.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.92866955365, Press = -1.09828561837553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12771.979 -12771.979 -12933.566 -12933.566 312.60099 312.60099 49080.809 49080.809 -640.38625 -640.38625 108000 -12773.863 -12773.863 -12933.595 -12933.595 309.01267 309.01267 49093.445 49093.445 -901.01516 -901.01516 Loop time of 21.0481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.105 ns/day, 5.847 hours/ns, 47.510 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.703 | 20.703 | 20.703 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077654 | 0.077654 | 0.077654 | 0.0 | 0.37 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23957 | 0.23957 | 0.23957 | 0.0 | 1.14 Other | | 0.02802 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894442 ave 894442 max 894442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894442 Ave neighs/atom = 223.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923288293771, Press = -0.815436505421641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12773.863 -12773.863 -12933.595 -12933.595 309.01267 309.01267 49093.445 49093.445 -901.01516 -901.01516 109000 -12767.699 -12767.699 -12932.318 -12932.318 318.46691 318.46691 49095.416 49095.416 -912.91603 -912.91603 Loop time of 20.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.134 ns/day, 5.805 hours/ns, 47.850 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.545 | 20.545 | 20.545 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074527 | 0.074527 | 0.074527 | 0.0 | 0.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24965 | 0.24965 | 0.24965 | 0.0 | 1.19 Other | | 0.02996 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894360 ave 894360 max 894360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894360 Ave neighs/atom = 223.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906056075033, Press = -0.647968796493968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12767.699 -12767.699 -12932.318 -12932.318 318.46691 318.46691 49095.416 49095.416 -912.91603 -912.91603 110000 -12771.274 -12771.274 -12930.712 -12930.712 308.44331 308.44331 49096.612 49096.612 -936.8401 -936.8401 Loop time of 20.754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.183 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.402 | 20.402 | 20.402 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078058 | 0.078058 | 0.078058 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24639 | 0.24639 | 0.24639 | 0.0 | 1.19 Other | | 0.02771 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894380 ave 894380 max 894380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894380 Ave neighs/atom = 223.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910511485676, Press = -0.538653029387951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12771.274 -12771.274 -12930.712 -12930.712 308.44331 308.44331 49096.612 49096.612 -936.8401 -936.8401 111000 -12765.269 -12765.269 -12930.629 -12930.629 319.90075 319.90075 49124.832 49124.832 -1383.8357 -1383.8357 Loop time of 21.2369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.068 ns/day, 5.899 hours/ns, 47.088 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.88 | 20.88 | 20.88 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0765 | 0.0765 | 0.0765 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25087 | 0.25087 | 0.25087 | 0.0 | 1.18 Other | | 0.02926 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894376 ave 894376 max 894376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894376 Ave neighs/atom = 223.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931381335432, Press = -0.129128409280576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12765.269 -12765.269 -12930.629 -12930.629 319.90075 319.90075 49124.832 49124.832 -1383.8357 -1383.8357 112000 -12772.985 -12772.985 -12935.113 -12935.113 313.64634 313.64634 49048.313 49048.313 33.997825 33.997825 Loop time of 21.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 4.057 ns/day, 5.916 hours/ns, 46.951 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.946 | 20.946 | 20.946 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077989 | 0.077989 | 0.077989 | 0.0 | 0.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24604 | 0.24604 | 0.24604 | 0.0 | 1.16 Other | | 0.02896 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894202 ave 894202 max 894202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894202 Ave neighs/atom = 223.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942054547584, Press = 0.189209596375463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12772.985 -12772.985 -12935.113 -12935.113 313.64634 313.64634 49048.313 49048.313 33.997825 33.997825 113000 -12767.31 -12767.31 -12926.785 -12926.785 308.51547 308.51547 49031.401 49031.401 566.30945 566.30945 Loop time of 20.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.116 ns/day, 5.831 hours/ns, 47.640 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073059 | 0.073059 | 0.073059 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2425 | 0.2425 | 0.2425 | 0.0 | 1.16 Other | | 0.02792 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894686 ave 894686 max 894686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894686 Ave neighs/atom = 223.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.953382920346, Press = -0.309064404681117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12767.31 -12767.31 -12926.785 -12926.785 308.51547 308.51547 49031.401 49031.401 566.30945 566.30945 114000 -12773.561 -12773.561 -12936.305 -12936.305 314.83772 314.83772 49015.676 49015.676 813.51784 813.51784 Loop time of 20.9551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.123 ns/day, 5.821 hours/ns, 47.721 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.605 | 20.605 | 20.605 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079383 | 0.079383 | 0.079383 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24296 | 0.24296 | 0.24296 | 0.0 | 1.16 Other | | 0.028 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894738 ave 894738 max 894738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894738 Ave neighs/atom = 223.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.95184036147, Press = -0.381530649843305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12773.561 -12773.561 -12936.305 -12936.305 314.83772 314.83772 49015.676 49015.676 813.51784 813.51784 115000 -12769.669 -12769.669 -12930.369 -12930.369 310.88458 310.88458 49011.06 49011.06 968.79504 968.79504 Loop time of 21.3941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.038 ns/day, 5.943 hours/ns, 46.742 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.04 | 21.04 | 21.04 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076985 | 0.076985 | 0.076985 | 0.0 | 0.36 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.24831 | 0.24831 | 0.24831 | 0.0 | 1.16 Other | | 0.02919 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894894 ave 894894 max 894894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894894 Ave neighs/atom = 223.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.952624512327, Press = -0.406039894273197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12769.669 -12769.669 -12930.369 -12930.369 310.88458 310.88458 49011.06 49011.06 968.79504 968.79504 116000 -12773.109 -12773.109 -12932.511 -12932.511 308.37382 308.37382 49004.71 49004.71 1012.2203 1012.2203 Loop time of 21.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.098 ns/day, 5.856 hours/ns, 47.431 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.736 | 20.736 | 20.736 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075019 | 0.075019 | 0.075019 | 0.0 | 0.36 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.2445 | 0.2445 | 0.2445 | 0.0 | 1.16 Other | | 0.028 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894872 ave 894872 max 894872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894872 Ave neighs/atom = 223.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953038071404, Press = -0.541286919716535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -12773.109 -12773.109 -12932.511 -12932.511 308.37382 308.37382 49004.71 49004.71 1012.2203 1012.2203 117000 -12773.377 -12773.377 -12934.68 -12934.68 312.05107 312.05107 48984.276 48984.276 1524.7844 1524.7844 Loop time of 21.0774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.099 ns/day, 5.855 hours/ns, 47.444 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.737 | 20.737 | 20.737 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073949 | 0.073949 | 0.073949 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23922 | 0.23922 | 0.23922 | 0.0 | 1.13 Other | | 0.02759 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894902 ave 894902 max 894902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894902 Ave neighs/atom = 223.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949159192118, Press = -0.904720975552799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -12773.377 -12773.377 -12934.68 -12934.68 312.05107 312.05107 48984.276 48984.276 1524.7844 1524.7844 118000 -12768.555 -12768.555 -12931.937 -12931.937 316.07211 316.07211 49032.461 49032.461 448.5711 448.5711 Loop time of 21.1766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.882 hours/ns, 47.222 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.828 | 20.828 | 20.828 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077089 | 0.077089 | 0.077089 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 1.15 Other | | 0.02871 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895132 ave 895132 max 895132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895132 Ave neighs/atom = 223.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931542740494, Press = -0.948790504603452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -12768.555 -12768.555 -12931.937 -12931.937 316.07211 316.07211 49032.461 49032.461 448.5711 448.5711 119000 -12774.879 -12774.879 -12937.245 -12937.245 314.10713 314.10713 49069.004 49069.004 -536.67296 -536.67296 Loop time of 20.5313 on 1 procs for 1000 steps with 4000 atoms Performance: 4.208 ns/day, 5.703 hours/ns, 48.706 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.193 | 20.193 | 20.193 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073642 | 0.073642 | 0.073642 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23682 | 0.23682 | 0.23682 | 0.0 | 1.15 Other | | 0.02739 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894844 ave 894844 max 894844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894844 Ave neighs/atom = 223.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925982791705, Press = -0.889042399625507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -12774.879 -12774.879 -12937.245 -12937.245 314.10713 314.10713 49069.004 49069.004 -536.67296 -536.67296 120000 -12770.92 -12770.92 -12933.466 -12933.466 314.45676 314.45676 49103.289 49103.289 -1243.5788 -1243.5788 Loop time of 20.2743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.632 hours/ns, 49.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.941 | 19.941 | 19.941 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071824 | 0.071824 | 0.071824 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23425 | 0.23425 | 0.23425 | 0.0 | 1.16 Other | | 0.02747 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894550 ave 894550 max 894550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894550 Ave neighs/atom = 223.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934146250281, Press = -0.740562410151784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -12770.92 -12770.92 -12933.466 -12933.466 314.45676 314.45676 49103.289 49103.289 -1243.5788 -1243.5788 121000 -12771.511 -12771.511 -12933.105 -12933.105 312.61475 312.61475 49090.096 49090.096 -1025.3802 -1025.3802 Loop time of 20.1617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.600 hours/ns, 49.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.83 | 19.83 | 19.83 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071558 | 0.071558 | 0.071558 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23298 | 0.23298 | 0.23298 | 0.0 | 1.16 Other | | 0.02713 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894502 ave 894502 max 894502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894502 Ave neighs/atom = 223.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.947419369617, Press = -0.582046507776737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -12771.511 -12771.511 -12933.105 -12933.105 312.61475 312.61475 49090.096 49090.096 -1025.3802 -1025.3802 122000 -12774.314 -12774.314 -12932.215 -12932.215 305.46897 305.46897 49061.717 49061.717 -353.78441 -353.78441 Loop time of 19.7715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.444 | 19.444 | 19.444 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070627 | 0.070627 | 0.070627 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22992 | 0.22992 | 0.22992 | 0.0 | 1.16 Other | | 0.02681 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894384 ave 894384 max 894384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894384 Ave neighs/atom = 223.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.95254366819, Press = -0.553496315970069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -12774.314 -12774.314 -12932.215 -12932.215 305.46897 305.46897 49061.717 49061.717 -353.78441 -353.78441 123000 -12769.997 -12769.997 -12930.867 -12930.867 311.21416 311.21416 49074.382 49074.382 -414.90904 -414.90904 Loop time of 20.3493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.653 hours/ns, 49.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.012 | 20.012 | 20.012 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072055 | 0.072055 | 0.072055 | 0.0 | 0.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23762 | 0.23762 | 0.23762 | 0.0 | 1.17 Other | | 0.02764 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894588 ave 894588 max 894588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894588 Ave neighs/atom = 223.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953126567207, Press = -0.437699509932807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -12769.997 -12769.997 -12930.867 -12930.867 311.21416 311.21416 49074.382 49074.382 -414.90904 -414.90904 124000 -12771.514 -12771.514 -12932.157 -12932.157 310.77522 310.77522 49074.326 49074.326 -495.65255 -495.65255 Loop time of 20.1685 on 1 procs for 1000 steps with 4000 atoms Performance: 4.284 ns/day, 5.602 hours/ns, 49.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.834 | 19.834 | 19.834 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071645 | 0.071645 | 0.071645 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23512 | 0.23512 | 0.23512 | 0.0 | 1.17 Other | | 0.02728 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894310 ave 894310 max 894310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894310 Ave neighs/atom = 223.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.94909483439, Press = -0.353822504520581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -12771.514 -12771.514 -12932.157 -12932.157 310.77522 310.77522 49074.326 49074.326 -495.65255 -495.65255 125000 -12767.687 -12767.687 -12930.58 -12930.58 315.12634 315.12634 49070.368 49070.368 -391.06883 -391.06883 Loop time of 20.4373 on 1 procs for 1000 steps with 4000 atoms Performance: 4.228 ns/day, 5.677 hours/ns, 48.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.101 | 20.101 | 20.101 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072261 | 0.072261 | 0.072261 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23673 | 0.23673 | 0.23673 | 0.0 | 1.16 Other | | 0.02769 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894432 ave 894432 max 894432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894432 Ave neighs/atom = 223.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 49055.4014727251 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0