# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.226186460256581*${_u_distance} variable latticeconst_converted equal 4.226186460256581*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00109696 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ne__MO_966254629593_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75482.4456404676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75482.4456404676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75482.4456404676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 25.226082 25.226082 -105.63002 -105.63002 253.15 253.15 75482.446 75482.446 1851.6844 1851.6844 1000 101.49397 101.49397 -29.610142 -29.610142 253.6298 253.6298 111384.53 111384.53 3693.6748 3693.6748 Loop time of 203.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.612 hours/ns, 4.907 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.1 | 199.1 | 199.1 | 0.0 | 97.69 Neigh | 4.0462 | 4.0462 | 4.0462 | 0.0 | 1.99 Comm | 0.25676 | 0.25676 | 0.25676 | 0.0 | 0.13 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.36374 | 0.36374 | 0.36374 | 0.0 | 0.18 Other | | 0.03801 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17387 ave 17387 max 17387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.5089e+06 ave 3.5089e+06 max 3.5089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3508900 Ave neighs/atom = 877.225 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 101.49397 101.49397 -29.610142 -29.610142 253.6298 253.6298 111384.53 111384.53 3693.6748 3693.6748 2000 105.98277 105.98277 -25.732978 -25.732978 254.81306 254.81306 151382.2 151382.2 1888.4906 1888.4906 Loop time of 139.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.693 hours/ns, 7.179 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.49 | 135.49 | 135.49 | 0.0 | 97.27 Neigh | 3.2735 | 3.2735 | 3.2735 | 0.0 | 2.35 Comm | 0.22989 | 0.22989 | 0.22989 | 0.0 | 0.17 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.26273 | 0.26273 | 0.26273 | 0.0 | 0.19 Other | | 0.03473 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14978 ave 14978 max 14978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60719e+06 ave 2.60719e+06 max 2.60719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607188 Ave neighs/atom = 651.797 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 105.98277 105.98277 -25.732978 -25.732978 254.81306 254.81306 151382.2 151382.2 1888.4906 1888.4906 3000 108.96431 108.96431 -21.925247 -21.925247 253.21472 253.21472 193805.33 193805.33 1164.3217 1164.3217 Loop time of 106.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.570 hours/ns, 9.394 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.61 | 103.61 | 103.61 | 0.0 | 97.33 Neigh | 2.3164 | 2.3164 | 2.3164 | 0.0 | 2.18 Comm | 0.1701 | 0.1701 | 0.1701 | 0.0 | 0.16 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.32042 | 0.32042 | 0.32042 | 0.0 | 0.30 Other | | 0.03209 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13260 ave 13260 max 13260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.03784e+06 ave 2.03784e+06 max 2.03784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2037838 Ave neighs/atom = 509.459 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 108.96431 108.96431 -21.925247 -21.925247 253.21472 253.21472 193805.33 193805.33 1164.3217 1164.3217 4000 111.55025 111.55025 -18.437562 -18.437562 251.47023 251.47023 241414.8 241414.8 808.38442 808.38442 Loop time of 106.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.605 hours/ns, 9.383 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.2 | 103.2 | 103.2 | 0.0 | 96.83 Neigh | 2.7049 | 2.7049 | 2.7049 | 0.0 | 2.54 Comm | 0.18549 | 0.18549 | 0.18549 | 0.0 | 0.17 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.44044 | 0.44044 | 0.44044 | 0.0 | 0.41 Other | | 0.04428 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11841 ave 11841 max 11841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.62223e+06 ave 1.62223e+06 max 1.62223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1622232 Ave neighs/atom = 405.558 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 111.55025 111.55025 -18.437562 -18.437562 251.47023 251.47023 241414.8 241414.8 808.38442 808.38442 5000 115.47794 115.47794 -14.629831 -14.629831 251.7023 251.7023 296221.94 296221.94 630.03119 630.03119 Loop time of 87.0649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.185 hours/ns, 11.486 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.696 | 84.696 | 84.696 | 0.0 | 97.28 Neigh | 1.7578 | 1.7578 | 1.7578 | 0.0 | 2.02 Comm | 0.18382 | 0.18382 | 0.18382 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38211 | 0.38211 | 0.38211 | 0.0 | 0.44 Other | | 0.04496 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10802 ave 10802 max 10802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32289e+06 ave 1.32289e+06 max 1.32289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322894 Ave neighs/atom = 330.724 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.020066904593, Press = 623.050110883376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 115.47794 115.47794 -14.629831 -14.629831 251.7023 251.7023 296221.94 296221.94 630.03119 630.03119 6000 118.87342 118.87342 -12.073422 -12.073422 253.32554 253.32554 360058.55 360058.55 487.99068 487.99068 Loop time of 59.3281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.480 hours/ns, 16.855 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.285 | 57.285 | 57.285 | 0.0 | 96.56 Neigh | 1.4752 | 1.4752 | 1.4752 | 0.0 | 2.49 Comm | 0.17009 | 0.17009 | 0.17009 | 0.0 | 0.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.35473 | 0.35473 | 0.35473 | 0.0 | 0.60 Other | | 0.04285 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0955e+06 ave 1.0955e+06 max 1.0955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1095498 Ave neighs/atom = 273.875 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.089025510803, Press = 553.591571685258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 118.87342 118.87342 -12.073422 -12.073422 253.32554 253.32554 360058.55 360058.55 487.99068 487.99068 7000 120.75554 120.75554 -10.760588 -10.760588 254.42687 254.42687 434481.32 434481.32 375.51039 375.51039 Loop time of 43.3451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.040 hours/ns, 23.071 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.883 | 41.883 | 41.883 | 0.0 | 96.63 Neigh | 0.94431 | 0.94431 | 0.94431 | 0.0 | 2.18 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.38 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.31318 | 0.31318 | 0.31318 | 0.0 | 0.72 Other | | 0.04121 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8910 ave 8910 max 8910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901336 ave 901336 max 901336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901336 Ave neighs/atom = 225.334 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193206191725, Press = 493.727248517845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 120.75554 120.75554 -10.760588 -10.760588 254.42687 254.42687 434481.32 434481.32 375.51039 375.51039 8000 121.99493 121.99493 -8.8678204 -8.8678204 253.16287 253.16287 521535.74 521535.74 306.08272 306.08272 Loop time of 46.5306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.491 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.667 | 44.667 | 44.667 | 0.0 | 96.00 Neigh | 1.3172 | 1.3172 | 1.3172 | 0.0 | 2.83 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37732 | 0.37732 | 0.37732 | 0.0 | 0.81 Other | | 0.04892 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750246 ave 750246 max 750246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750246 Ave neighs/atom = 187.561 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.15216503623, Press = 444.937279174902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 121.99493 121.99493 -8.8678204 -8.8678204 253.16287 253.16287 521535.74 521535.74 306.08272 306.08272 9000 124.15144 124.15144 -7.632 -7.632 254.94401 254.94401 623747.45 623747.45 245.27749 245.27749 Loop time of 35.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.447 ns/day, 9.808 hours/ns, 28.321 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.979 | 33.979 | 33.979 | 0.0 | 96.23 Neigh | 0.90939 | 0.90939 | 0.90939 | 0.0 | 2.58 Comm | 0.081336 | 0.081336 | 0.081336 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3126 | 0.3126 | 0.3126 | 0.0 | 0.89 Other | | 0.02709 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630450 ave 630450 max 630450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630450 Ave neighs/atom = 157.613 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.256634724159, Press = 404.268793900045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 124.15144 124.15144 -7.632 -7.632 254.94401 254.94401 623747.45 623747.45 245.27749 245.27749 10000 125.92085 125.92085 -5.7119814 -5.7119814 254.65263 254.65263 742782.93 742782.93 210.20135 210.20135 Loop time of 32.3251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.936 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.713 | 30.713 | 30.713 | 0.0 | 95.01 Neigh | 1.0815 | 1.0815 | 1.0815 | 0.0 | 3.35 Comm | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.49 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34581 | 0.34581 | 0.34581 | 0.0 | 1.07 Other | | 0.02601 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6927 ave 6927 max 6927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527040 ave 527040 max 527040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527040 Ave neighs/atom = 131.76 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.297184827832, Press = 369.274547228098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 125.92085 125.92085 -5.7119814 -5.7119814 254.65263 254.65263 742782.93 742782.93 210.20135 210.20135 11000 127.964 127.964 -5.1972932 -5.1972932 257.60955 257.60955 883120.44 883120.44 171.60154 171.60154 Loop time of 21.3693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.796 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.201 | 20.201 | 20.201 | 0.0 | 94.53 Neigh | 0.72262 | 0.72262 | 0.72262 | 0.0 | 3.38 Comm | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.57 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.29889 | 0.29889 | 0.29889 | 0.0 | 1.40 Other | | 0.02558 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6379 ave 6379 max 6379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442526 ave 442526 max 442526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442526 Ave neighs/atom = 110.632 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.286427050784, Press = 339.535460057952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 127.964 127.964 -5.1972932 -5.1972932 257.60955 257.60955 883120.44 883120.44 171.60154 171.60154 12000 128.9859 128.9859 -4.1232341 -4.1232341 257.50865 257.50865 1047938.2 1047938.2 147.71492 147.71492 Loop time of 19.127 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.282 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.01 | 18.01 | 18.01 | 0.0 | 94.16 Neigh | 0.63977 | 0.63977 | 0.63977 | 0.0 | 3.34 Comm | 0.087949 | 0.087949 | 0.087949 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3638 | 0.3638 | 0.3638 | 0.0 | 1.90 Other | | 0.02537 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5902 ave 5902 max 5902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371254 ave 371254 max 371254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371254 Ave neighs/atom = 92.8135 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272377372645, Press = 313.68423823226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 128.9859 128.9859 -4.1232341 -4.1232341 257.50865 257.50865 1047938.2 1047938.2 147.71492 147.71492 13000 125.6013 125.6013 -3.4255647 -3.4255647 249.61122 249.61122 1241933.2 1241933.2 119.2755 119.2755 Loop time of 15.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.743 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.456 | 14.456 | 14.456 | 0.0 | 93.60 Neigh | 0.55215 | 0.55215 | 0.55215 | 0.0 | 3.57 Comm | 0.090837 | 0.090837 | 0.090837 | 0.0 | 0.59 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32131 | 0.32131 | 0.32131 | 0.0 | 2.08 Other | | 0.02475 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5495 ave 5495 max 5495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314578 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.6445 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.214458920636, Press = 291.088143525094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 125.6013 125.6013 -3.4255647 -3.4255647 249.61122 249.61122 1241933.2 1241933.2 119.2755 119.2755 14000 127.22052 127.22052 -3.3801454 -3.3801454 252.65583 252.65583 1468195.4 1468195.4 98.328672 98.328672 Loop time of 15.6874 on 1 procs for 1000 steps with 4000 atoms Performance: 5.508 ns/day, 4.358 hours/ns, 63.746 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.59 | 14.59 | 14.59 | 0.0 | 93.01 Neigh | 0.57298 | 0.57298 | 0.57298 | 0.0 | 3.65 Comm | 0.086453 | 0.086453 | 0.086453 | 0.0 | 0.55 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40211 | 0.40211 | 0.40211 | 0.0 | 2.56 Other | | 0.03545 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5074 ave 5074 max 5074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266932 ave 266932 max 266932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266932 Ave neighs/atom = 66.733 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.206720451738, Press = 271.009978122418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 127.22052 127.22052 -3.3801454 -3.3801454 252.65583 252.65583 1468195.4 1468195.4 98.328672 98.328672 15000 127.95163 127.95163 -2.4851515 -2.4851515 252.33879 252.33879 1733022.9 1733022.9 83.430188 83.430188 Loop time of 10.8715 on 1 procs for 1000 steps with 4000 atoms Performance: 7.947 ns/day, 3.020 hours/ns, 91.984 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.003 | 10.003 | 10.003 | 0.0 | 92.01 Neigh | 0.42481 | 0.42481 | 0.42481 | 0.0 | 3.91 Comm | 0.085123 | 0.085123 | 0.085123 | 0.0 | 0.78 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30873 | 0.30873 | 0.30873 | 0.0 | 2.84 Other | | 0.05012 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225882 ave 225882 max 225882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225882 Ave neighs/atom = 56.4705 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.216489818688, Press = 253.166182503069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 127.95163 127.95163 -2.4851515 -2.4851515 252.33879 252.33879 1733022.9 1733022.9 83.430188 83.430188 16000 128.98376 128.98376 -1.9891839 -1.9891839 253.37603 253.37603 2044239.2 2044239.2 71.280825 71.280825 Loop time of 9.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 8.750 ns/day, 2.743 hours/ns, 101.274 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1045 | 9.1045 | 9.1045 | 0.0 | 92.21 Neigh | 0.36671 | 0.36671 | 0.36671 | 0.0 | 3.71 Comm | 0.063006 | 0.063006 | 0.063006 | 0.0 | 0.64 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.31583 | 0.31583 | 0.31583 | 0.0 | 3.20 Other | | 0.02403 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191482 ave 191482 max 191482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191482 Ave neighs/atom = 47.8705 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179332393725, Press = 237.271303551956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 128.98376 128.98376 -1.9891839 -1.9891839 253.37603 253.37603 2044239.2 2044239.2 71.280825 71.280825 17000 129.24751 129.24751 -1.8261919 -1.8261919 253.57097 253.57097 2408765 2408765 59.706141 59.706141 Loop time of 8.96563 on 1 procs for 1000 steps with 4000 atoms Performance: 9.637 ns/day, 2.490 hours/ns, 111.537 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1412 | 8.1412 | 8.1412 | 0.0 | 90.80 Neigh | 0.33742 | 0.33742 | 0.33742 | 0.0 | 3.76 Comm | 0.047668 | 0.047668 | 0.047668 | 0.0 | 0.53 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3965 | 0.3965 | 0.3965 | 0.0 | 4.42 Other | | 0.04277 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161994 ave 161994 max 161994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161994 Ave neighs/atom = 40.4985 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.146736108368, Press = 223.003208340866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.24751 129.24751 -1.8261919 -1.8261919 253.57097 253.57097 2408765 2408765 59.706141 59.706141 18000 130.09321 130.09321 -1.732153 -1.732153 255.0251 255.0251 2836152.1 2836152.1 50.5022 50.5022 Loop time of 8.04386 on 1 procs for 1000 steps with 4000 atoms Performance: 10.741 ns/day, 2.234 hours/ns, 124.318 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1718 | 7.1718 | 7.1718 | 0.0 | 89.16 Neigh | 0.41743 | 0.41743 | 0.41743 | 0.0 | 5.19 Comm | 0.057622 | 0.057622 | 0.057622 | 0.0 | 0.72 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.37383 | 0.37383 | 0.37383 | 0.0 | 4.65 Other | | 0.02312 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3702 ave 3702 max 3702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137560 ave 137560 max 137560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137560 Ave neighs/atom = 34.39 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.103394195972, Press = 210.151792327249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 130.09321 130.09321 -1.732153 -1.732153 255.0251 255.0251 2836152.1 2836152.1 50.5022 50.5022 19000 131.57798 131.57798 -1.4322499 -1.4322499 257.31731 257.31731 3336988.3 3336988.3 43.367867 43.367867 Loop time of 7.32467 on 1 procs for 1000 steps with 4000 atoms Performance: 11.796 ns/day, 2.035 hours/ns, 136.525 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3739 | 6.3739 | 6.3739 | 0.0 | 87.02 Neigh | 0.46736 | 0.46736 | 0.46736 | 0.0 | 6.38 Comm | 0.041523 | 0.041523 | 0.041523 | 0.0 | 0.57 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.3792 | 0.3792 | 0.3792 | 0.0 | 5.18 Other | | 0.06268 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 29.197 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.104675988337, Press = 198.533638527036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.57798 131.57798 -1.4322499 -1.4322499 257.31731 257.31731 3336988.3 3336988.3 43.367867 43.367867 20000 131.21557 131.21557 -1.2255573 -1.2255573 256.21634 256.21634 3924011.2 3924011.2 36.554983 36.554983 Loop time of 5.78424 on 1 procs for 1000 steps with 4000 atoms Performance: 14.937 ns/day, 1.607 hours/ns, 172.884 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0532 | 5.0532 | 5.0532 | 0.0 | 87.36 Neigh | 0.3398 | 0.3398 | 0.3398 | 0.0 | 5.87 Comm | 0.052767 | 0.052767 | 0.052767 | 0.0 | 0.91 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.31579 | 0.31579 | 0.31579 | 0.0 | 5.46 Other | | 0.02265 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3201 ave 3201 max 3201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100058 ave 100058 max 100058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100058 Ave neighs/atom = 25.0145 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.108448586375, Press = 187.987471903015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 131.21557 131.21557 -1.2255573 -1.2255573 256.21634 256.21634 3924011.2 3924011.2 36.554983 36.554983 21000 128.62856 128.62856 -1.0874188 -1.0874188 250.94436 250.94436 4610795.6 4610795.6 30.288482 30.288482 Loop time of 5.05852 on 1 procs for 1000 steps with 4000 atoms Performance: 17.080 ns/day, 1.405 hours/ns, 197.686 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3952 | 4.3952 | 4.3952 | 0.0 | 86.89 Neigh | 0.29939 | 0.29939 | 0.29939 | 0.0 | 5.92 Comm | 0.037405 | 0.037405 | 0.037405 | 0.0 | 0.74 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30377 | 0.30377 | 0.30377 | 0.0 | 6.01 Other | | 0.02272 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84884 ave 84884 max 84884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84884 Ave neighs/atom = 21.221 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.099697455515, Press = 178.379324343044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 128.62856 128.62856 -1.0874188 -1.0874188 250.94436 250.94436 4610795.6 4610795.6 30.288482 30.288482 22000 127.76744 127.76744 -0.97590721 -0.97590721 249.06274 249.06274 5416762.4 5416762.4 25.435049 25.435049 Loop time of 6.3958 on 1 procs for 1000 steps with 4000 atoms Performance: 13.509 ns/day, 1.777 hours/ns, 156.353 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4764 | 5.4764 | 5.4764 | 0.0 | 85.62 Neigh | 0.36556 | 0.36556 | 0.36556 | 0.0 | 5.72 Comm | 0.057271 | 0.057271 | 0.057271 | 0.0 | 0.90 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.45883 | 0.45883 | 0.45883 | 0.0 | 7.17 Other | | 0.03773 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797 ave 2797 max 2797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72424 ave 72424 max 72424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72424 Ave neighs/atom = 18.106 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.131529856721, Press = 169.605970884346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 127.76744 127.76744 -0.97590721 -0.97590721 249.06274 249.06274 5416762.4 5416762.4 25.435049 25.435049 23000 129.72256 129.72256 -0.72676434 -0.72676434 252.36306 252.36306 6358650.9 6358650.9 22.076835 22.076835 Loop time of 3.91866 on 1 procs for 1000 steps with 4000 atoms Performance: 22.048 ns/day, 1.089 hours/ns, 255.189 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2727 | 3.2727 | 3.2727 | 0.0 | 83.52 Neigh | 0.2501 | 0.2501 | 0.2501 | 0.0 | 6.38 Comm | 0.047578 | 0.047578 | 0.047578 | 0.0 | 1.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31367 | 0.31367 | 0.31367 | 0.0 | 8.00 Other | | 0.03458 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61586 ave 61586 max 61586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61586 Ave neighs/atom = 15.3965 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.08183641951, Press = 161.566530106852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 129.72256 129.72256 -0.72676434 -0.72676434 252.36306 252.36306 6358650.9 6358650.9 22.076835 22.076835 24000 130.46679 130.46679 -0.5495535 -0.5495535 253.45999 253.45999 7461213.9 7461213.9 18.983164 18.983164 Loop time of 3.85282 on 1 procs for 1000 steps with 4000 atoms Performance: 22.425 ns/day, 1.070 hours/ns, 259.550 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2186 | 3.2186 | 3.2186 | 0.0 | 83.54 Neigh | 0.22755 | 0.22755 | 0.22755 | 0.0 | 5.91 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 0.86 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35209 | 0.35209 | 0.35209 | 0.0 | 9.14 Other | | 0.02147 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2524 ave 2524 max 2524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 13.067 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.08413275788, Press = 154.179853498096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 130.46679 130.46679 -0.5495535 -0.5495535 253.45999 253.45999 7461213.9 7461213.9 18.983164 18.983164 25000 131.05262 131.05262 -0.47589888 -0.47589888 254.45084 254.45084 8754523.3 8754523.3 16.17997 16.17997 Loop time of 3.44776 on 1 procs for 1000 steps with 4000 atoms Performance: 25.060 ns/day, 0.958 hours/ns, 290.043 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8293 | 2.8293 | 2.8293 | 0.0 | 82.06 Neigh | 0.21966 | 0.21966 | 0.21966 | 0.0 | 6.37 Comm | 0.031765 | 0.031765 | 0.031765 | 0.0 | 0.92 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34287 | 0.34287 | 0.34287 | 0.0 | 9.94 Other | | 0.02411 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44748 ave 44748 max 44748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44748 Ave neighs/atom = 11.187 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.101921026796, Press = 147.379741827422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.2 | 26.2 | 26.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 131.05262 131.05262 -0.47589888 -0.47589888 254.45084 254.45084 8754523.3 8754523.3 16.17997 16.17997 26000 132.08587 132.08587 -0.41112597 -0.41112597 256.32442 256.32442 10272718 10272718 13.874441 13.874441 Loop time of 3.89054 on 1 procs for 1000 steps with 4000 atoms Performance: 22.208 ns/day, 1.081 hours/ns, 257.034 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1487 | 3.1487 | 3.1487 | 0.0 | 80.93 Neigh | 0.32372 | 0.32372 | 0.32372 | 0.0 | 8.32 Comm | 0.030858 | 0.030858 | 0.030858 | 0.0 | 0.79 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.36605 | 0.36605 | 0.36605 | 0.0 | 9.41 Other | | 0.02113 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2266 ave 2266 max 2266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38298 ave 38298 max 38298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38298 Ave neighs/atom = 9.5745 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187188431778, Press = 141.104201552258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 132.08587 132.08587 -0.41112597 -0.41112597 256.32442 256.32442 10272718 10272718 13.874441 13.874441 27000 128.59913 128.59913 -0.35938951 -0.35938951 249.479 249.479 12043374 12043374 11.504923 11.504923 Loop time of 2.50434 on 1 procs for 1000 steps with 4000 atoms Performance: 34.500 ns/day, 0.696 hours/ns, 399.307 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0002 | 2.0002 | 2.0002 | 0.0 | 79.87 Neigh | 0.17517 | 0.17517 | 0.17517 | 0.0 | 6.99 Comm | 0.031883 | 0.031883 | 0.031883 | 0.0 | 1.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.27628 | 0.27628 | 0.27628 | 0.0 | 11.03 Other | | 0.02074 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32172 ave 32172 max 32172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32172 Ave neighs/atom = 8.043 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194169804284, Press = 135.29270793818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 128.59913 128.59913 -0.35938951 -0.35938951 249.479 249.479 12043374 12043374 11.504923 11.504923 28000 127.64748 127.64748 -0.39489446 -0.39489446 247.70665 247.70665 14109170 14109170 9.6998926 9.6998926 Loop time of 2.72537 on 1 procs for 1000 steps with 4000 atoms Performance: 31.702 ns/day, 0.757 hours/ns, 366.922 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1184 | 2.1184 | 2.1184 | 0.0 | 77.73 Neigh | 0.18793 | 0.18793 | 0.18793 | 0.0 | 6.90 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 1.05 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.37035 | 0.37035 | 0.37035 | 0.0 | 13.59 Other | | 0.02005 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2057 ave 2057 max 2057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27482 ave 27482 max 27482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27482 Ave neighs/atom = 6.8705 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190688461314, Press = 129.902521911393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 127.64748 127.64748 -0.39489446 -0.39489446 247.70665 247.70665 14109170 14109170 9.6998926 9.6998926 29000 130.81728 130.81728 -0.33596978 -0.33596978 253.72485 253.72485 16510510 16510510 8.4791873 8.4791873 Loop time of 1.95489 on 1 procs for 1000 steps with 4000 atoms Performance: 44.197 ns/day, 0.543 hours/ns, 511.537 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4871 | 1.4871 | 1.4871 | 0.0 | 76.07 Neigh | 0.12628 | 0.12628 | 0.12628 | 0.0 | 6.46 Comm | 0.028104 | 0.028104 | 0.028104 | 0.0 | 1.44 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29261 | 0.29261 | 0.29261 | 0.0 | 14.97 Other | | 0.02072 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23474 ave 23474 max 23474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23474 Ave neighs/atom = 5.8685 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.118757027173, Press = 124.891722413212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 130.81728 130.81728 -0.33596978 -0.33596978 253.72485 253.72485 16510510 16510510 8.4791873 8.4791873 30000 130.95924 130.95924 -0.2115027 -0.2115027 253.7587 253.7587 19321844 19321844 7.2955907 7.2955907 Loop time of 1.99172 on 1 procs for 1000 steps with 4000 atoms Performance: 43.380 ns/day, 0.553 hours/ns, 502.080 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 74.00 Neigh | 0.14391 | 0.14391 | 0.14391 | 0.0 | 7.23 Comm | 0.027286 | 0.027286 | 0.027286 | 0.0 | 1.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32674 | 0.32674 | 0.32674 | 0.0 | 16.41 Other | | 0.01983 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1854 ave 1854 max 1854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20392 ave 20392 max 20392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20392 Ave neighs/atom = 5.098 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.094436093986, Press = 120.227392135532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 130.95924 130.95924 -0.2115027 -0.2115027 253.7587 253.7587 19321844 19321844 7.2955907 7.2955907 31000 131.03329 131.03329 -0.2330974 -0.2330974 253.94373 253.94373 22614716 22614716 6.2184636 6.2184636 Loop time of 1.59131 on 1 procs for 1000 steps with 4000 atoms Performance: 54.295 ns/day, 0.442 hours/ns, 628.415 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 73.04 Neigh | 0.1167 | 0.1167 | 0.1167 | 0.0 | 7.33 Comm | 0.026174 | 0.026174 | 0.026174 | 0.0 | 1.64 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.2657 | 0.2657 | 0.2657 | 0.0 | 16.70 Other | | 0.02045 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1729 ave 1729 max 1729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17334 ave 17334 max 17334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17334 Ave neighs/atom = 4.3335 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.103381368115, Press = 115.877857452113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.03329 131.03329 -0.2330974 -0.2330974 253.94373 253.94373 22614716 22614716 6.2184636 6.2184636 32000 130.06812 130.06812 -0.19020117 -0.19020117 251.99355 251.99355 26462159 26462159 5.2573327 5.2573327 Loop time of 1.58254 on 1 procs for 1000 steps with 4000 atoms Performance: 54.596 ns/day, 0.440 hours/ns, 631.896 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1392 | 1.1392 | 1.1392 | 0.0 | 71.99 Neigh | 0.11607 | 0.11607 | 0.11607 | 0.0 | 7.33 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 1.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.28399 | 0.28399 | 0.28399 | 0.0 | 17.94 Other | | 0.01913 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1644 ave 1644 max 1644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 3.679 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.107743535853, Press = 111.813441124562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 130.06812 130.06812 -0.19020117 -0.19020117 251.99355 251.99355 26462159 26462159 5.2573327 5.2573327 33000 134.55028 134.55028 -0.18235039 -0.18235039 260.64941 260.64941 30963722 30963722 4.6641374 4.6641374 Loop time of 1.46425 on 1 procs for 1000 steps with 4000 atoms Performance: 59.006 ns/day, 0.407 hours/ns, 682.944 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99901 | 0.99901 | 0.99901 | 0.0 | 68.23 Neigh | 0.11283 | 0.11283 | 0.11283 | 0.0 | 7.71 Comm | 0.036873 | 0.036873 | 0.036873 | 0.0 | 2.52 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.28391 | 0.28391 | 0.28391 | 0.0 | 19.39 Other | | 0.03158 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1553 ave 1553 max 1553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12584 ave 12584 max 12584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12584 Ave neighs/atom = 3.146 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.130162111117, Press = 108.009174052626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.36 | 26.36 | 26.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 134.55028 134.55028 -0.18235039 -0.18235039 260.64941 260.64941 30963722 30963722 4.6641374 4.6641374 34000 131.48921 131.48921 -0.12000327 -0.12000327 254.60694 254.60694 36227287 36227287 3.8938072 3.8938072 Loop time of 1.4501 on 1 procs for 1000 steps with 4000 atoms Performance: 59.582 ns/day, 0.403 hours/ns, 689.608 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99548 | 0.99548 | 0.99548 | 0.0 | 68.65 Neigh | 0.11301 | 0.11301 | 0.11301 | 0.0 | 7.79 Comm | 0.035292 | 0.035292 | 0.035292 | 0.0 | 2.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28655 | 0.28655 | 0.28655 | 0.0 | 19.76 Other | | 0.01972 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1463 ave 1463 max 1463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10680 ave 10680 max 10680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10680 Ave neighs/atom = 2.67 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.16555582067, Press = 104.441780814756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.4 | 26.4 | 26.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 131.48921 131.48921 -0.12000327 -0.12000327 254.60694 254.60694 36227287 36227287 3.8938072 3.8938072 35000 128.54718 128.54718 -0.1038233 -0.1038233 248.88409 248.88409 42345774 42345774 3.2465893 3.2465893 Loop time of 1.95262 on 1 procs for 1000 steps with 4000 atoms Performance: 44.248 ns/day, 0.542 hours/ns, 512.132 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 68.67 Neigh | 0.16538 | 0.16538 | 0.16538 | 0.0 | 8.47 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 1.07 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.40673 | 0.40673 | 0.40673 | 0.0 | 20.83 Other | | 0.01865 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9184 ave 9184 max 9184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9184 Ave neighs/atom = 2.296 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152662135342, Press = 101.090547067015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 128.54718 128.54718 -0.1038233 -0.1038233 248.88409 248.88409 42345774 42345774 3.2465893 3.2465893 36000 130.80857 130.80857 -0.098166512 -0.098166512 253.24796 253.24796 49464562 49464562 2.8264818 2.8264818 Loop time of 1.16629 on 1 procs for 1000 steps with 4000 atoms Performance: 74.081 ns/day, 0.324 hours/ns, 857.418 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77448 | 0.77448 | 0.77448 | 0.0 | 66.41 Neigh | 0.094228 | 0.094228 | 0.094228 | 0.0 | 8.08 Comm | 0.026526 | 0.026526 | 0.026526 | 0.0 | 2.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25214 | 0.25214 | 0.25214 | 0.0 | 21.62 Other | | 0.01887 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7928 Ave neighs/atom = 1.982 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.122473870045, Press = 97.9379573717582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.49 | 26.49 | 26.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 130.80857 130.80857 -0.098166512 -0.098166512 253.24796 253.24796 49464562 49464562 2.8264818 2.8264818 37000 130.65219 130.65219 -0.031423626 -0.031423626 252.81631 252.81631 57802243 57802243 2.4235146 2.4235146 Loop time of 1.07667 on 1 procs for 1000 steps with 4000 atoms Performance: 80.248 ns/day, 0.299 hours/ns, 928.792 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69559 | 0.69559 | 0.69559 | 0.0 | 64.61 Neigh | 0.094465 | 0.094465 | 0.094465 | 0.0 | 8.77 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 1.80 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.24866 | 0.24866 | 0.24866 | 0.0 | 23.10 Other | | 0.01849 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1185 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6846 ave 6846 max 6846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6846 Ave neighs/atom = 1.7115 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.118269998866, Press = 94.9684372429885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.54 | 26.54 | 26.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 130.65219 130.65219 -0.031423626 -0.031423626 252.81631 252.81631 57802243 57802243 2.4235146 2.4235146 38000 133.20718 133.20718 -0.048659914 -0.048659914 257.79246 257.79246 67533948 67533948 2.1109785 2.1109785 Loop time of 1.18945 on 1 procs for 1000 steps with 4000 atoms Performance: 72.639 ns/day, 0.330 hours/ns, 840.726 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72383 | 0.72383 | 0.72383 | 0.0 | 60.85 Neigh | 0.10761 | 0.10761 | 0.10761 | 0.0 | 9.05 Comm | 0.041388 | 0.041388 | 0.041388 | 0.0 | 3.48 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29873 | 0.29873 | 0.29873 | 0.0 | 25.11 Other | | 0.01784 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1123 ave 1123 max 1123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 1.4615 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.124573685155, Press = 92.1670307837906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 133.20718 133.20718 -0.048659914 -0.048659914 257.79246 257.79246 67533948 67533948 2.1109785 2.1109785 39000 132.11261 132.11261 -0.066947499 -0.066947499 255.71032 255.71032 78854822 78854822 1.7902762 1.7902762 Loop time of 1.19476 on 1 procs for 1000 steps with 4000 atoms Performance: 72.316 ns/day, 0.332 hours/ns, 836.988 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7475 | 0.7475 | 0.7475 | 0.0 | 62.56 Neigh | 0.11437 | 0.11437 | 0.11437 | 0.0 | 9.57 Comm | 0.018084 | 0.018084 | 0.018084 | 0.0 | 1.51 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.29666 | 0.29666 | 0.29666 | 0.0 | 24.83 Other | | 0.01807 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4930 Ave neighs/atom = 1.2325 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 78854822.0692152 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:17:13