# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00106406 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_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 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 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 39.908736 39.908736 -111.62382 -111.62382 293.15 293.15 79482.639 79482.639 2036.3518 2036.3518 1000 133.09394 133.09394 -19.541375 -19.541375 295.28337 295.28337 116678.39 116678.39 4026.4446 4026.4446 Loop time of 32.4807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.022 hours/ns, 30.788 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.224 | 31.224 | 31.224 | 0.0 | 96.13 Neigh | 0.83592 | 0.83592 | 0.83592 | 0.0 | 2.57 Comm | 0.10278 | 0.10278 | 0.10278 | 0.0 | 0.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.29215 | 0.29215 | 0.29215 | 0.0 | 0.90 Other | | 0.0253 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7419 ave 7419 max 7419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606478 ave 606478 max 606478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606478 Ave neighs/atom = 151.619 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 133.09394 133.09394 -19.541375 -19.541375 295.28337 295.28337 116678.39 116678.39 4026.4446 4026.4446 2000 133.63461 133.63461 -18.469178 -18.469178 294.25509 294.25509 158511.32 158511.32 2076.8652 2076.8652 Loop time of 27.5849 on 1 procs for 1000 steps with 4000 atoms Performance: 3.132 ns/day, 7.662 hours/ns, 36.252 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.889 | 25.889 | 25.889 | 0.0 | 93.85 Neigh | 0.99197 | 0.99197 | 0.99197 | 0.0 | 3.60 Comm | 0.17464 | 0.17464 | 0.17464 | 0.0 | 0.63 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.49179 | 0.49179 | 0.49179 | 0.0 | 1.78 Other | | 0.03735 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6427 ave 6427 max 6427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440178 ave 440178 max 440178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440178 Ave neighs/atom = 110.044 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 133.63461 133.63461 -18.469178 -18.469178 294.25509 294.25509 158511.32 158511.32 2076.8652 2076.8652 3000 133.32304 133.32304 -15.708264 -15.708264 288.31117 288.31117 203541.67 203541.67 1311.5668 1311.5668 Loop time of 16.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 5.312 ns/day, 4.518 hours/ns, 61.487 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.254 | 15.254 | 15.254 | 0.0 | 93.79 Neigh | 0.6187 | 0.6187 | 0.6187 | 0.0 | 3.80 Comm | 0.077467 | 0.077467 | 0.077467 | 0.0 | 0.48 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27502 | 0.27502 | 0.27502 | 0.0 | 1.69 Other | | 0.03844 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342290 ave 342290 max 342290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342290 Ave neighs/atom = 85.5725 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 133.32304 133.32304 -15.708264 -15.708264 288.31117 288.31117 203541.67 203541.67 1311.5668 1311.5668 4000 138.43542 138.43542 -13.382691 -13.382691 293.70244 293.70244 255075.5 255075.5 921.32081 921.32081 Loop time of 15.146 on 1 procs for 1000 steps with 4000 atoms Performance: 5.704 ns/day, 4.207 hours/ns, 66.024 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.016 | 14.016 | 14.016 | 0.0 | 92.54 Neigh | 0.5762 | 0.5762 | 0.5762 | 0.0 | 3.80 Comm | 0.12418 | 0.12418 | 0.12418 | 0.0 | 0.82 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.38091 | 0.38091 | 0.38091 | 0.0 | 2.51 Other | | 0.04906 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274676 ave 274676 max 274676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274676 Ave neighs/atom = 68.669 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 138.43542 138.43542 -13.382691 -13.382691 293.70244 293.70244 255075.5 255075.5 921.32081 921.32081 5000 142.31132 142.31132 -10.247844 -10.247844 295.13605 295.13605 313804.33 313804.33 702.77303 702.77303 Loop time of 11.1244 on 1 procs for 1000 steps with 4000 atoms Performance: 7.767 ns/day, 3.090 hours/ns, 89.893 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.346 | 10.346 | 10.346 | 0.0 | 93.00 Neigh | 0.40814 | 0.40814 | 0.40814 | 0.0 | 3.67 Comm | 0.063278 | 0.063278 | 0.063278 | 0.0 | 0.57 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26798 | 0.26798 | 0.26798 | 0.0 | 2.41 Other | | 0.03875 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223452 ave 223452 max 223452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223452 Ave neighs/atom = 55.863 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.928407052041, Press = 706.739091256027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 142.31132 142.31132 -10.247844 -10.247844 295.13605 295.13605 313804.33 313804.33 702.77303 702.77303 6000 142.38773 142.38773 -8.3431776 -8.3431776 291.59915 291.59915 382000.17 382000.17 546.39264 546.39264 Loop time of 6.77106 on 1 procs for 1000 steps with 4000 atoms Performance: 12.760 ns/day, 1.881 hours/ns, 147.687 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1624 | 6.1624 | 6.1624 | 0.0 | 91.01 Neigh | 0.28648 | 0.28648 | 0.28648 | 0.0 | 4.23 Comm | 0.059591 | 0.059591 | 0.059591 | 0.0 | 0.88 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.24081 | 0.24081 | 0.24081 | 0.0 | 3.56 Other | | 0.02169 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182408 ave 182408 max 182408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182408 Ave neighs/atom = 45.602 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.432121554381, Press = 613.855770207506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 142.38773 142.38773 -8.3431776 -8.3431776 291.59915 291.59915 382000.17 382000.17 546.39264 546.39264 7000 143.98087 143.98087 -7.3597639 -7.3597639 292.77871 292.77871 462098.33 462098.33 427.26021 427.26021 Loop time of 8.42212 on 1 procs for 1000 steps with 4000 atoms Performance: 10.259 ns/day, 2.339 hours/ns, 118.735 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6184 | 7.6184 | 7.6184 | 0.0 | 90.46 Neigh | 0.33393 | 0.33393 | 0.33393 | 0.0 | 3.96 Comm | 0.070618 | 0.070618 | 0.070618 | 0.0 | 0.84 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35111 | 0.35111 | 0.35111 | 0.0 | 4.17 Other | | 0.04803 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150380 ave 150380 max 150380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150380 Ave neighs/atom = 37.595 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192134481479, Press = 548.559804953723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 143.98087 143.98087 -7.3597639 -7.3597639 292.77871 292.77871 462098.33 462098.33 427.26021 427.26021 8000 145.88024 145.88024 -5.8435055 -5.8435055 293.51988 293.51988 555893.22 555893.22 347.86154 347.86154 Loop time of 6.33224 on 1 procs for 1000 steps with 4000 atoms Performance: 13.644 ns/day, 1.759 hours/ns, 157.922 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.61 | 5.61 | 5.61 | 0.0 | 88.59 Neigh | 0.31612 | 0.31612 | 0.31612 | 0.0 | 4.99 Comm | 0.072254 | 0.072254 | 0.072254 | 0.0 | 1.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27253 | 0.27253 | 0.27253 | 0.0 | 4.30 Other | | 0.06129 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124722 ave 124722 max 124722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124722 Ave neighs/atom = 31.1805 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177690976189, Press = 494.138749553453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 145.88024 145.88024 -5.8435055 -5.8435055 293.51988 293.51988 555893.22 555893.22 347.86154 347.86154 9000 146.43638 146.43638 -4.7639328 -4.7639328 292.50727 292.50727 666551.1 666551.1 279.86084 279.86084 Loop time of 6.31439 on 1 procs for 1000 steps with 4000 atoms Performance: 13.683 ns/day, 1.754 hours/ns, 158.368 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5446 | 5.5446 | 5.5446 | 0.0 | 87.81 Neigh | 0.29501 | 0.29501 | 0.29501 | 0.0 | 4.67 Comm | 0.052213 | 0.052213 | 0.052213 | 0.0 | 0.83 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.38318 | 0.38318 | 0.38318 | 0.0 | 6.07 Other | | 0.03938 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104450 ave 104450 max 104450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104450 Ave neighs/atom = 26.1125 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198304000245, Press = 448.967341225768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 146.43638 146.43638 -4.7639328 -4.7639328 292.50727 292.50727 666551.1 666551.1 279.86084 279.86084 10000 148.15495 148.15495 -4.1521797 -4.1521797 294.64847 294.64847 795712.51 795712.51 227.85525 227.85525 Loop time of 5.06238 on 1 procs for 1000 steps with 4000 atoms Performance: 17.067 ns/day, 1.406 hours/ns, 197.536 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4067 | 4.4067 | 4.4067 | 0.0 | 87.05 Neigh | 0.26669 | 0.26669 | 0.26669 | 0.0 | 5.27 Comm | 0.049544 | 0.049544 | 0.049544 | 0.0 | 0.98 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.31524 | 0.31524 | 0.31524 | 0.0 | 6.23 Other | | 0.02408 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87488 ave 87488 max 87488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87488 Ave neighs/atom = 21.872 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.189051298077, Press = 409.996333949985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 148.15495 148.15495 -4.1521797 -4.1521797 294.64847 294.64847 795712.51 795712.51 227.85525 227.85525 11000 145.4762 145.4762 -3.8663351 -3.8663351 288.91326 288.91326 946455.92 946455.92 184.09412 184.09412 Loop time of 4.94302 on 1 procs for 1000 steps with 4000 atoms Performance: 17.479 ns/day, 1.373 hours/ns, 202.305 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1695 | 4.1695 | 4.1695 | 0.0 | 84.35 Neigh | 0.26623 | 0.26623 | 0.26623 | 0.0 | 5.39 Comm | 0.048359 | 0.048359 | 0.048359 | 0.0 | 0.98 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42687 | 0.42687 | 0.42687 | 0.0 | 8.64 Other | | 0.03204 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73818 ave 73818 max 73818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73818 Ave neighs/atom = 18.4545 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206425635312, Press = 376.215324253333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 145.4762 145.4762 -3.8663351 -3.8663351 288.91326 288.91326 946455.92 946455.92 184.09412 184.09412 12000 149.7289 149.7289 -3.0347679 -3.0347679 295.53168 295.53168 1123931.7 1123931.7 155.71183 155.71183 Loop time of 4.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 18.925 ns/day, 1.268 hours/ns, 219.034 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8623 | 3.8623 | 3.8623 | 0.0 | 84.60 Neigh | 0.2814 | 0.2814 | 0.2814 | 0.0 | 6.16 Comm | 0.059756 | 0.059756 | 0.059756 | 0.0 | 1.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34134 | 0.34134 | 0.34134 | 0.0 | 7.48 Other | | 0.02065 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61972 ave 61972 max 61972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61972 Ave neighs/atom = 15.493 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.168176251028, Press = 347.157057001952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 149.7289 149.7289 -3.0347679 -3.0347679 295.53168 295.53168 1123931.7 1123931.7 155.71183 155.71183 13000 146.72849 146.72849 -2.92521 -2.92521 289.51524 289.51524 1332841.3 1332841.3 126.02483 126.02483 Loop time of 3.71988 on 1 procs for 1000 steps with 4000 atoms Performance: 23.227 ns/day, 1.033 hours/ns, 268.826 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0184 | 3.0184 | 3.0184 | 0.0 | 81.14 Neigh | 0.22015 | 0.22015 | 0.22015 | 0.0 | 5.92 Comm | 0.05892 | 0.05892 | 0.05892 | 0.0 | 1.58 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.38214 | 0.38214 | 0.38214 | 0.0 | 10.27 Other | | 0.04021 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702 ave 2702 max 2702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 13.0255 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.228753471689, Press = 321.815989123911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 146.72849 146.72849 -2.92521 -2.92521 289.51524 289.51524 1332841.3 1332841.3 126.02483 126.02483 14000 146.9774 146.9774 -2.0355837 -2.0355837 288.27572 288.27572 1576792.7 1576792.7 107.29242 107.29242 Loop time of 2.30926 on 1 procs for 1000 steps with 4000 atoms Performance: 37.415 ns/day, 0.641 hours/ns, 433.039 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8315 | 1.8315 | 1.8315 | 0.0 | 79.31 Neigh | 0.15144 | 0.15144 | 0.15144 | 0.0 | 6.56 Comm | 0.044058 | 0.044058 | 0.044058 | 0.0 | 1.91 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2631 | 0.2631 | 0.2631 | 0.0 | 11.39 Other | | 0.01909 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2460 ave 2460 max 2460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44146 ave 44146 max 44146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44146 Ave neighs/atom = 11.0365 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.22044222383, Press = 299.407098480638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 146.9774 146.9774 -2.0355837 -2.0355837 288.27572 288.27572 1576792.7 1576792.7 107.29242 107.29242 15000 148.52742 148.52742 -1.8090067 -1.8090067 290.83601 290.83601 1862714.6 1862714.6 90.642087 90.642087 Loop time of 2.67546 on 1 procs for 1000 steps with 4000 atoms Performance: 32.294 ns/day, 0.743 hours/ns, 373.768 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1738 | 2.1738 | 2.1738 | 0.0 | 81.25 Neigh | 0.11728 | 0.11728 | 0.11728 | 0.0 | 4.38 Comm | 0.039873 | 0.039873 | 0.039873 | 0.0 | 1.49 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.3076 | 0.3076 | 0.3076 | 0.0 | 11.50 Other | | 0.03687 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260 ave 2260 max 2260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37332 ave 37332 max 37332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37332 Ave neighs/atom = 9.333 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.190613056386, Press = 279.544034953031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 148.52742 148.52742 -1.8090067 -1.8090067 290.83601 290.83601 1862714.6 1862714.6 90.642087 90.642087 16000 149.84617 149.84617 -1.4572453 -1.4572453 292.70673 292.70673 2198798.3 2198798.3 76.666032 76.666032 Loop time of 3.07555 on 1 procs for 1000 steps with 4000 atoms Performance: 28.093 ns/day, 0.854 hours/ns, 325.145 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4082 | 2.4082 | 2.4082 | 0.0 | 78.30 Neigh | 0.22237 | 0.22237 | 0.22237 | 0.0 | 7.23 Comm | 0.038277 | 0.038277 | 0.038277 | 0.0 | 1.24 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.34896 | 0.34896 | 0.34896 | 0.0 | 11.35 Other | | 0.05765 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31700 ave 31700 max 31700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31700 Ave neighs/atom = 7.925 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.24081951647, Press = 261.861168975528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.84617 149.84617 -1.4572453 -1.4572453 292.70673 292.70673 2198798.3 2198798.3 76.666032 76.666032 17000 151.38309 151.38309 -1.35806 -1.35806 295.48811 295.48811 2592333.7 2592333.7 65.245481 65.245481 Loop time of 2.77235 on 1 procs for 1000 steps with 4000 atoms Performance: 31.165 ns/day, 0.770 hours/ns, 360.704 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1579 | 2.1579 | 2.1579 | 0.0 | 77.84 Neigh | 0.15169 | 0.15169 | 0.15169 | 0.0 | 5.47 Comm | 0.052275 | 0.052275 | 0.052275 | 0.0 | 1.89 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36393 | 0.36393 | 0.36393 | 0.0 | 13.13 Other | | 0.04651 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1993 ave 1993 max 1993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27038 ave 27038 max 27038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27038 Ave neighs/atom = 6.7595 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.246576643693, Press = 246.005881840169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 151.38309 151.38309 -1.35806 -1.35806 295.48811 295.48811 2592333.7 2592333.7 65.245481 65.245481 18000 149.76456 149.76456 -1.1365944 -1.1365944 291.92851 291.92851 3053439.8 3053439.8 54.37285 54.37285 Loop time of 2.26727 on 1 procs for 1000 steps with 4000 atoms Performance: 38.108 ns/day, 0.630 hours/ns, 441.060 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6228 | 1.6228 | 1.6228 | 0.0 | 71.58 Neigh | 0.149 | 0.149 | 0.149 | 0.0 | 6.57 Comm | 0.038348 | 0.038348 | 0.038348 | 0.0 | 1.69 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43645 | 0.43645 | 0.43645 | 0.0 | 19.25 Other | | 0.02061 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22794 ave 22794 max 22794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22794 Ave neighs/atom = 5.6985 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227536152558, Press = 231.73548550817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 149.76456 149.76456 -1.1365944 -1.1365944 291.92851 291.92851 3053439.8 3053439.8 54.37285 54.37285 19000 151.12535 151.12535 -1.0574144 -1.0574144 294.40788 294.40788 3593823.8 3593823.8 45.965198 45.965198 Loop time of 1.78412 on 1 procs for 1000 steps with 4000 atoms Performance: 48.427 ns/day, 0.496 hours/ns, 560.502 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 73.93 Neigh | 0.11797 | 0.11797 | 0.11797 | 0.0 | 6.61 Comm | 0.037201 | 0.037201 | 0.037201 | 0.0 | 2.09 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.28291 | 0.28291 | 0.28291 | 0.0 | 15.86 Other | | 0.02705 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1902 ave 1902 max 1902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19086 ave 19086 max 19086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19086 Ave neighs/atom = 4.7715 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.224191388438, Press = 218.851543873866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.12535 151.12535 -1.0574144 -1.0574144 294.40788 294.40788 3593823.8 3593823.8 45.965198 45.965198 20000 151.27715 151.27715 -0.75487185 -0.75487185 294.11626 294.11626 4226397.3 4226397.3 39.472218 39.472218 Loop time of 1.796 on 1 procs for 1000 steps with 4000 atoms Performance: 48.107 ns/day, 0.499 hours/ns, 556.793 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 69.61 Neigh | 0.10754 | 0.10754 | 0.10754 | 0.0 | 5.99 Comm | 0.023337 | 0.023337 | 0.023337 | 0.0 | 1.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39591 | 0.39591 | 0.39591 | 0.0 | 22.04 Other | | 0.01908 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1802 ave 1802 max 1802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16416 ave 16416 max 16416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16416 Ave neighs/atom = 4.104 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.187964897778, Press = 207.161637244099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 151.27715 151.27715 -0.75487185 -0.75487185 294.11626 294.11626 4226397.3 4226397.3 39.472218 39.472218 21000 150.32562 150.32562 -0.91517755 -0.91517755 292.58557 292.58557 4968795 4968795 32.660839 32.660839 Loop time of 1.50106 on 1 procs for 1000 steps with 4000 atoms Performance: 57.559 ns/day, 0.417 hours/ns, 666.197 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 73.08 Neigh | 0.089684 | 0.089684 | 0.089684 | 0.0 | 5.97 Comm | 0.023075 | 0.023075 | 0.023075 | 0.0 | 1.54 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.27206 | 0.27206 | 0.27206 | 0.0 | 18.12 Other | | 0.01925 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1693 ave 1693 max 1693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13796 ave 13796 max 13796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13796 Ave neighs/atom = 3.449 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185401750821, Press = 196.529874701395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 150.32562 150.32562 -0.91517755 -0.91517755 292.58557 292.58557 4968795 4968795 32.660839 32.660839 22000 150.77474 150.77474 -0.65288133 -0.65288133 292.947 292.947 5837596.7 5837596.7 28.020911 28.020911 Loop time of 1.32476 on 1 procs for 1000 steps with 4000 atoms Performance: 65.219 ns/day, 0.368 hours/ns, 754.852 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.805 | 0.805 | 0.805 | 0.0 | 60.77 Neigh | 0.092766 | 0.092766 | 0.092766 | 0.0 | 7.00 Comm | 0.057575 | 0.057575 | 0.057575 | 0.0 | 4.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35274 | 0.35274 | 0.35274 | 0.0 | 26.63 Other | | 0.01664 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1548 ave 1548 max 1548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11898 ave 11898 max 11898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11898 Ave neighs/atom = 2.9745 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.1971437065, Press = 186.822808112903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 150.77474 150.77474 -0.65288133 -0.65288133 292.947 292.947 5837596.7 5837596.7 28.020911 28.020911 23000 153.74385 153.74385 -0.68757743 -0.68757743 298.75807 298.75807 6852903.4 6852903.4 24.238031 24.238031 Loop time of 1.73356 on 1 procs for 1000 steps with 4000 atoms Performance: 49.840 ns/day, 0.482 hours/ns, 576.849 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1018 | 1.1018 | 1.1018 | 0.0 | 63.56 Neigh | 0.1377 | 0.1377 | 0.1377 | 0.0 | 7.94 Comm | 0.036875 | 0.036875 | 0.036875 | 0.0 | 2.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41317 | 0.41317 | 0.41317 | 0.0 | 23.83 Other | | 0.044 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1418 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10224 ave 10224 max 10224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10224 Ave neighs/atom = 2.556 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185568565601, Press = 177.932098072649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 153.74385 153.74385 -0.68757743 -0.68757743 298.75807 298.75807 6852903.4 6852903.4 24.238031 24.238031 24000 149.83881 149.83881 -0.48320604 -0.48320604 290.80814 290.80814 8041556.9 8041556.9 20.065367 20.065367 Loop time of 1.35901 on 1 procs for 1000 steps with 4000 atoms Performance: 63.576 ns/day, 0.378 hours/ns, 735.831 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93189 | 0.93189 | 0.93189 | 0.0 | 68.57 Neigh | 0.093819 | 0.093819 | 0.093819 | 0.0 | 6.90 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 1.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28287 | 0.28287 | 0.28287 | 0.0 | 20.81 Other | | 0.03139 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1337 ave 1337 max 1337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 2.1305 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160396988216, Press = 169.769135136889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 149.83881 149.83881 -0.48320604 -0.48320604 290.80814 290.80814 8041556.9 8041556.9 20.065367 20.065367 25000 150.6214 150.6214 -0.27303411 -0.27303411 291.91552 291.91552 9428744.9 9428744.9 17.295379 17.295379 Loop time of 1.13563 on 1 procs for 1000 steps with 4000 atoms Performance: 76.081 ns/day, 0.315 hours/ns, 880.572 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72486 | 0.72486 | 0.72486 | 0.0 | 63.83 Neigh | 0.066468 | 0.066468 | 0.066468 | 0.0 | 5.85 Comm | 0.03127 | 0.03127 | 0.03127 | 0.0 | 2.75 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29496 | 0.29496 | 0.29496 | 0.0 | 25.97 Other | | 0.01802 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7540 Ave neighs/atom = 1.885 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10180285794, Press = 162.25279275794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.6214 150.6214 -0.27303411 -0.27303411 291.91552 291.91552 9428744.9 9428744.9 17.295379 17.295379 26000 150.18369 150.18369 -0.43630364 -0.43630364 291.38459 291.38459 11050925 11050925 14.614907 14.614907 Loop time of 1.1562 on 1 procs for 1000 steps with 4000 atoms Performance: 74.727 ns/day, 0.321 hours/ns, 864.902 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67695 | 0.67695 | 0.67695 | 0.0 | 58.55 Neigh | 0.092283 | 0.092283 | 0.092283 | 0.0 | 7.98 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 1.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33867 | 0.33867 | 0.33867 | 0.0 | 29.29 Other | | 0.03088 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6352 ave 6352 max 6352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6352 Ave neighs/atom = 1.588 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.081893416922, Press = 155.317511263597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 150.18369 150.18369 -0.43630364 -0.43630364 291.38459 291.38459 11050925 11050925 14.614907 14.614907 27000 150.94338 150.94338 -0.2580548 -0.2580548 292.50942 292.50942 12954581 12954581 12.551451 12.551451 Loop time of 1.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 55.944 ns/day, 0.429 hours/ns, 647.499 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97442 | 0.97442 | 0.97442 | 0.0 | 63.09 Neigh | 0.14164 | 0.14164 | 0.14164 | 0.0 | 9.17 Comm | 0.034036 | 0.034036 | 0.034036 | 0.0 | 2.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.33676 | 0.33676 | 0.33676 | 0.0 | 21.81 Other | | 0.05746 | | | 3.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 1.355 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.103463071886, Press = 148.907342163743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 150.94338 150.94338 -0.2580548 -0.2580548 292.50942 292.50942 12954581 12954581 12.551451 12.551451 28000 153.28817 153.28817 -0.19912645 -0.19912645 296.93158 296.93158 15176492 15176492 10.861467 10.861467 Loop time of 1.96632 on 1 procs for 1000 steps with 4000 atoms Performance: 43.940 ns/day, 0.546 hours/ns, 508.566 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 55.15 Neigh | 0.12274 | 0.12274 | 0.12274 | 0.0 | 6.24 Comm | 0.051594 | 0.051594 | 0.051594 | 0.0 | 2.62 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.65932 | 0.65932 | 0.65932 | 0.0 | 33.53 Other | | 0.04824 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4596 ave 4596 max 4596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4596 Ave neighs/atom = 1.149 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.107433213794, Press = 142.963837749386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 153.28817 153.28817 -0.19912645 -0.19912645 296.93158 296.93158 15176492 15176492 10.861467 10.861467 29000 148.09115 148.09115 -0.2795505 -0.2795505 287.03317 287.03317 17770990 17770990 8.9239125 8.9239125 Loop time of 1.19889 on 1 procs for 1000 steps with 4000 atoms Performance: 72.067 ns/day, 0.333 hours/ns, 834.106 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73711 | 0.73711 | 0.73711 | 0.0 | 61.48 Neigh | 0.075405 | 0.075405 | 0.075405 | 0.0 | 6.29 Comm | 0.025206 | 0.025206 | 0.025206 | 0.0 | 2.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33071 | 0.33071 | 0.33071 | 0.0 | 27.58 Other | | 0.03041 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3856 Ave neighs/atom = 0.964 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.0783765567, Press = 137.441610657883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.09115 148.09115 -0.2795505 -0.2795505 287.03317 287.03317 17770990 17770990 8.9239125 8.9239125 30000 152.04578 152.04578 -0.13777347 -0.13777347 294.40941 294.40941 20798140 20798140 7.8532283 7.8532283 Loop time of 1.48042 on 1 procs for 1000 steps with 4000 atoms Performance: 58.362 ns/day, 0.411 hours/ns, 675.483 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79733 | 0.79733 | 0.79733 | 0.0 | 53.86 Neigh | 0.11921 | 0.11921 | 0.11921 | 0.0 | 8.05 Comm | 0.034904 | 0.034904 | 0.034904 | 0.0 | 2.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48387 | 0.48387 | 0.48387 | 0.0 | 32.68 Other | | 0.04508 | | | 3.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 967 ave 967 max 967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3292 Ave neighs/atom = 0.823 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042854988171, Press = 132.302053384866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 152.04578 152.04578 -0.13777347 -0.13777347 294.40941 294.40941 20798140 20798140 7.8532283 7.8532283 31000 151.801 151.801 -0.14909021 -0.14909021 293.95776 293.95776 24337970 24337970 6.6820172 6.6820172 Loop time of 0.817601 on 1 procs for 1000 steps with 4000 atoms Performance: 105.675 ns/day, 0.227 hours/ns, 1223.091 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40273 | 0.40273 | 0.40273 | 0.0 | 49.26 Neigh | 0.061535 | 0.061535 | 0.061535 | 0.0 | 7.53 Comm | 0.02564 | 0.02564 | 0.02564 | 0.0 | 3.14 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 35.62 Other | | 0.03644 | | | 4.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2866 Ave neighs/atom = 0.7165 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023116027938, Press = 127.509007045339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 151.801 151.801 -0.14909021 -0.14909021 293.95776 293.95776 24337970 24337970 6.6820172 6.6820172 32000 153.92854 153.92854 0.090215108 0.090215108 297.61067 297.61067 28480863 28480863 5.8335874 5.8335874 Loop time of 0.985373 on 1 procs for 1000 steps with 4000 atoms Performance: 87.683 ns/day, 0.274 hours/ns, 1014.844 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51152 | 0.51152 | 0.51152 | 0.0 | 51.91 Neigh | 0.077175 | 0.077175 | 0.077175 | 0.0 | 7.83 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 2.66 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34173 | 0.34173 | 0.34173 | 0.0 | 34.68 Other | | 0.02868 | | | 2.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2356 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2356 Ave neighs/atom = 0.589 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.044389595901, Press = 123.03186337088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 153.92854 153.92854 0.090215108 0.090215108 297.61067 297.61067 28480863 28480863 5.8335874 5.8335874 33000 151.15135 151.15135 -0.12081115 -0.12081115 292.64626 292.64626 33309735 33309735 4.8567374 4.8567374 Loop time of 0.941843 on 1 procs for 1000 steps with 4000 atoms Performance: 91.735 ns/day, 0.262 hours/ns, 1061.748 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.426 | 0.426 | 0.426 | 0.0 | 45.23 Neigh | 0.1053 | 0.1053 | 0.1053 | 0.0 | 11.18 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 2.78 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36778 | 0.36778 | 0.36778 | 0.0 | 39.05 Other | | 0.01658 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 786 ave 786 max 786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2078 Ave neighs/atom = 0.5195 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.02367320388, Press = 118.840572510243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.15135 151.15135 -0.12081115 -0.12081115 292.64626 292.64626 33309735 33309735 4.8567374 4.8567374 34000 148.65353 148.65353 -0.10003073 -0.10003073 287.77386 287.77386 38945752 38945752 4.0953924 4.0953924 Loop time of 0.936965 on 1 procs for 1000 steps with 4000 atoms Performance: 92.213 ns/day, 0.260 hours/ns, 1067.276 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4358 | 0.4358 | 0.4358 | 0.0 | 46.51 Neigh | 0.12911 | 0.12911 | 0.12911 | 0.0 | 13.78 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 1.49 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.32884 | 0.32884 | 0.32884 | 0.0 | 35.10 Other | | 0.02916 | | | 3.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1834 ave 1834 max 1834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1834 Ave neighs/atom = 0.4585 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.998719703809, Press = 114.911198050424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.418 | 8.418 | 8.418 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 148.65353 148.65353 -0.10003073 -0.10003073 287.77386 287.77386 38945752 38945752 4.0953924 4.0953924 35000 151.40571 151.40571 -0.052615714 -0.052615714 293.00641 293.00641 45516329 45516329 3.5639267 3.5639267 Loop time of 1.14329 on 1 procs for 1000 steps with 4000 atoms Performance: 75.571 ns/day, 0.318 hours/ns, 874.668 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56165 | 0.56165 | 0.56165 | 0.0 | 49.13 Neigh | 0.14183 | 0.14183 | 0.14183 | 0.0 | 12.41 Comm | 0.013759 | 0.013759 | 0.013759 | 0.0 | 1.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40826 | 0.40826 | 0.40826 | 0.0 | 35.71 Other | | 0.01775 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 711 ave 711 max 711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1476 Ave neighs/atom = 0.369 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.983953577072, Press = 111.221304351227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 151.40571 151.40571 -0.052615714 -0.052615714 293.00641 293.00641 45516329 45516329 3.5639267 3.5639267 36000 151.44117 151.44117 -0.083070635 -0.083070635 293.13392 293.13392 53202407 53202407 3.0434801 3.0434801 Loop time of 0.695092 on 1 procs for 1000 steps with 4000 atoms Performance: 124.300 ns/day, 0.193 hours/ns, 1438.659 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32397 | 0.32397 | 0.32397 | 0.0 | 46.61 Neigh | 0.10065 | 0.10065 | 0.10065 | 0.0 | 14.48 Comm | 0.01246 | 0.01246 | 0.01246 | 0.0 | 1.79 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.24175 | 0.24175 | 0.24175 | 0.0 | 34.78 Other | | 0.01623 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1288 Ave neighs/atom = 0.322 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.988451830718, Press = 107.751041080189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.44117 151.44117 -0.083070635 -0.083070635 293.13392 293.13392 53202407 53202407 3.0434801 3.0434801 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 Loop time of 1.39681 on 1 procs for 1000 steps with 4000 atoms Performance: 61.855 ns/day, 0.388 hours/ns, 715.916 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71561 | 0.71561 | 0.71561 | 0.0 | 51.23 Neigh | 0.17404 | 0.17404 | 0.17404 | 0.0 | 12.46 Comm | 0.031008 | 0.031008 | 0.031008 | 0.0 | 2.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.4456 | 0.4456 | 0.4456 | 0.0 | 31.90 Other | | 0.03051 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1148 Ave neighs/atom = 0.287 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.0111218464, Press = 104.482293805143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.256 | 9.256 | 9.256 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 Loop time of 1.97768 on 1 procs for 1000 steps with 4000 atoms Performance: 43.688 ns/day, 0.549 hours/ns, 505.644 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0513 | 1.0513 | 1.0513 | 0.0 | 53.16 Neigh | 0.2159 | 0.2159 | 0.2159 | 0.0 | 10.92 Comm | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.62552 | 0.62552 | 0.62552 | 0.0 | 31.63 Other | | 0.07229 | | | 3.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 0.248 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997119257305, Press = 101.398539751326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.594 | 9.594 | 9.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 39000 149.87005 149.87005 -0.070564304 -0.070564304 290.07029 290.07029 84840081 84840081 1.8871166 1.8871166 Loop time of 1.55898 on 1 procs for 1000 steps with 4000 atoms Performance: 55.421 ns/day, 0.433 hours/ns, 641.445 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68242 | 0.68242 | 0.68242 | 0.0 | 43.77 Neigh | 0.25986 | 0.25986 | 0.25986 | 0.0 | 16.67 Comm | 0.030627 | 0.030627 | 0.030627 | 0.0 | 1.96 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.5299 | 0.5299 | 0.5299 | 0.0 | 33.99 Other | | 0.05611 | | | 3.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 836 Ave neighs/atom = 0.209 Neighbor list builds = 44 Dangerous builds = 0 if "${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 84840081.2250649 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:10