# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.24405661970377*${_u_distance} variable latticeconst_converted equal 4.24405661970377*1 lattice fcc ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001086 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_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 76444.0182483146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 76444.0182483146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 76444.0182483146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.242 | 6.242 | 6.242 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 66.213502 66.213502 -95.657278 -95.657278 313.15 313.15 76444.018 76444.018 2261.7471 2261.7471 1000 148.309 148.309 -12.474584 -12.474584 311.04675 311.04675 113250.9 113250.9 4665.3552 4665.3552 Loop time of 24.0622 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.684 hours/ns, 41.559 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 | 22.784 | 22.784 | 22.784 | 0.0 | 94.69 Neigh | 0.75158 | 0.75158 | 0.75158 | 0.0 | 3.12 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 0.49 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.38022 | 0.38022 | 0.38022 | 0.0 | 1.58 Other | | 0.02723 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6884 ave 6884 max 6884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 502416 ave 502416 max 502416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502416 Ave neighs/atom = 125.604 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 148.309 148.309 -12.474584 -12.474584 311.04675 311.04675 113250.9 113250.9 4665.3552 4665.3552 2000 146.24325 146.24325 -17.09035 -17.09035 315.97993 315.97993 153908.35 153908.35 2257.8967 2257.8967 Loop time of 15.7619 on 1 procs for 1000 steps with 4000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.444 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.684 | 14.684 | 14.684 | 0.0 | 93.16 Neigh | 0.66264 | 0.66264 | 0.66264 | 0.0 | 4.20 Comm | 0.096545 | 0.096545 | 0.096545 | 0.0 | 0.61 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.29289 | 0.29289 | 0.29289 | 0.0 | 1.86 Other | | 0.0256 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365806 ave 365806 max 365806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365806 Ave neighs/atom = 91.4515 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 146.24325 146.24325 -17.09035 -17.09035 315.97993 315.97993 153908.35 153908.35 2257.8967 2257.8967 3000 147.48417 147.48417 -13.107592 -13.107592 310.67566 310.67566 198041.12 198041.12 1517.0211 1517.0211 Loop time of 15.661 on 1 procs for 1000 steps with 4000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.853 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.497 | 14.497 | 14.497 | 0.0 | 92.57 Neigh | 0.57882 | 0.57882 | 0.57882 | 0.0 | 3.70 Comm | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.77 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.43818 | 0.43818 | 0.43818 | 0.0 | 2.80 Other | | 0.02545 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285182 ave 285182 max 285182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285182 Ave neighs/atom = 71.2955 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 147.48417 147.48417 -13.107592 -13.107592 310.67566 310.67566 198041.12 198041.12 1517.0211 1517.0211 4000 148.42015 148.42015 -12.612904 -12.612904 311.52936 311.52936 248152.46 248152.46 1014.4319 1014.4319 Loop time of 17.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 5.004 ns/day, 4.796 hours/ns, 57.914 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.874 | 15.874 | 15.874 | 0.0 | 91.93 Neigh | 0.72511 | 0.72511 | 0.72511 | 0.0 | 4.20 Comm | 0.1034 | 0.1034 | 0.1034 | 0.0 | 0.60 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.49993 | 0.49993 | 0.49993 | 0.0 | 2.90 Other | | 0.06434 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226672 ave 226672 max 226672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226672 Ave neighs/atom = 56.668 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 148.42015 148.42015 -12.612904 -12.612904 311.52936 311.52936 248152.46 248152.46 1014.4319 1014.4319 5000 148.98931 148.98931 -10.4943 -10.4943 308.53186 308.53186 305722.32 305722.32 747.6459 747.6459 Loop time of 8.33145 on 1 procs for 1000 steps with 4000 atoms Performance: 10.370 ns/day, 2.314 hours/ns, 120.027 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4959 | 7.4959 | 7.4959 | 0.0 | 89.97 Neigh | 0.39982 | 0.39982 | 0.39982 | 0.0 | 4.80 Comm | 0.0646 | 0.0646 | 0.0646 | 0.0 | 0.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34726 | 0.34726 | 0.34726 | 0.0 | 4.17 Other | | 0.02386 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183040 ave 183040 max 183040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183040 Ave neighs/atom = 45.76 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 307.777661339261, Press = 770.603290926512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 148.98931 148.98931 -10.4943 -10.4943 308.53186 308.53186 305722.32 305722.32 747.6459 747.6459 6000 153.46596 153.46596 -7.5810422 -7.5810422 311.55635 311.55635 372804.72 372804.72 611.78897 611.78897 Loop time of 7.76352 on 1 procs for 1000 steps with 4000 atoms Performance: 11.129 ns/day, 2.157 hours/ns, 128.808 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0109 | 7.0109 | 7.0109 | 0.0 | 90.31 Neigh | 0.32961 | 0.32961 | 0.32961 | 0.0 | 4.25 Comm | 0.062966 | 0.062966 | 0.062966 | 0.0 | 0.81 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3352 | 0.3352 | 0.3352 | 0.0 | 4.32 Other | | 0.02475 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4058 ave 4058 max 4058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149992 ave 149992 max 149992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149992 Ave neighs/atom = 37.498 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.65531280243, Press = 685.239435907197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 153.46596 153.46596 -7.5810422 -7.5810422 311.55635 311.55635 372804.72 372804.72 611.78897 611.78897 7000 155.13875 155.13875 -6.7098071 -6.7098071 313.10702 313.10702 451439.91 451439.91 471.2304 471.2304 Loop time of 7.18852 on 1 procs for 1000 steps with 4000 atoms Performance: 12.019 ns/day, 1.997 hours/ns, 139.111 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3039 | 6.3039 | 6.3039 | 0.0 | 87.69 Neigh | 0.36402 | 0.36402 | 0.36402 | 0.0 | 5.06 Comm | 0.096408 | 0.096408 | 0.096408 | 0.0 | 1.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39972 | 0.39972 | 0.39972 | 0.0 | 5.56 Other | | 0.02442 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3632 ave 3632 max 3632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124422 ave 124422 max 124422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124422 Ave neighs/atom = 31.1055 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.992610769616, Press = 611.239396427537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 155.13875 155.13875 -6.7098071 -6.7098071 313.10702 313.10702 451439.91 451439.91 471.2304 471.2304 8000 155.98553 155.98553 -5.6078846 -5.6078846 312.61341 312.61341 542780.96 542780.96 375.22932 375.22932 Loop time of 5.79 on 1 procs for 1000 steps with 4000 atoms Performance: 14.922 ns/day, 1.608 hours/ns, 172.711 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9482 | 4.9482 | 4.9482 | 0.0 | 85.46 Neigh | 0.358 | 0.358 | 0.358 | 0.0 | 6.18 Comm | 0.045085 | 0.045085 | 0.045085 | 0.0 | 0.78 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.40239 | 0.40239 | 0.40239 | 0.0 | 6.95 Other | | 0.03629 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102458 ave 102458 max 102458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102458 Ave neighs/atom = 25.6145 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.00477931792, Press = 548.319297928758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 155.98553 155.98553 -5.6078846 -5.6078846 312.61341 312.61341 542780.96 542780.96 375.22932 375.22932 9000 156.78015 156.78015 -4.978259 -4.978259 312.93262 312.93262 649668.38 649668.38 302.62732 302.62732 Loop time of 4.54851 on 1 procs for 1000 steps with 4000 atoms Performance: 18.995 ns/day, 1.263 hours/ns, 219.852 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8829 | 3.8829 | 3.8829 | 0.0 | 85.37 Neigh | 0.2532 | 0.2532 | 0.2532 | 0.0 | 5.57 Comm | 0.057945 | 0.057945 | 0.057945 | 0.0 | 1.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30558 | 0.30558 | 0.30558 | 0.0 | 6.72 Other | | 0.04887 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3218 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85778 ave 85778 max 85778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85778 Ave neighs/atom = 21.4445 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.154562601038, Press = 496.385882452265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 156.78015 156.78015 -4.978259 -4.978259 312.93262 312.93262 649668.38 649668.38 302.62732 302.62732 10000 157.58453 157.58453 -4.2737549 -4.2737549 313.12583 313.12583 774776.73 774776.73 248.41484 248.41484 Loop time of 3.69693 on 1 procs for 1000 steps with 4000 atoms Performance: 23.371 ns/day, 1.027 hours/ns, 270.495 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0891 | 3.0891 | 3.0891 | 0.0 | 83.56 Neigh | 0.24386 | 0.24386 | 0.24386 | 0.0 | 6.60 Comm | 0.050304 | 0.050304 | 0.050304 | 0.0 | 1.36 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.27885 | 0.27885 | 0.27885 | 0.0 | 7.54 Other | | 0.03472 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71954 ave 71954 max 71954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71954 Ave neighs/atom = 17.9885 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.128165291227, Press = 452.631204784137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 157.58453 157.58453 -4.2737549 -4.2737549 313.12583 313.12583 774776.73 774776.73 248.41484 248.41484 11000 158.99226 158.99226 -3.938461 -3.938461 315.20052 315.20052 922063.83 922063.83 203.48073 203.48073 Loop time of 3.27628 on 1 procs for 1000 steps with 4000 atoms Performance: 26.371 ns/day, 0.910 hours/ns, 305.225 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6284 | 2.6284 | 2.6284 | 0.0 | 80.22 Neigh | 0.19063 | 0.19063 | 0.19063 | 0.0 | 5.82 Comm | 0.049067 | 0.049067 | 0.049067 | 0.0 | 1.50 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.373 | 0.373 | 0.373 | 0.0 | 11.38 Other | | 0.03515 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2833 ave 2833 max 2833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60390 ave 60390 max 60390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60390 Ave neighs/atom = 15.0975 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.021420378675, Press = 415.461676871756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 158.99226 158.99226 -3.938461 -3.938461 315.20052 315.20052 922063.83 922063.83 203.48073 203.48073 12000 160.19697 160.19697 -3.2407019 -3.2407019 316.18126 316.18126 1094408.3 1094408.3 169.62493 169.62493 Loop time of 3.25541 on 1 procs for 1000 steps with 4000 atoms Performance: 26.540 ns/day, 0.904 hours/ns, 307.181 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6694 | 2.6694 | 2.6694 | 0.0 | 82.00 Neigh | 0.19495 | 0.19495 | 0.19495 | 0.0 | 5.99 Comm | 0.034905 | 0.034905 | 0.034905 | 0.0 | 1.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33386 | 0.33386 | 0.33386 | 0.0 | 10.26 Other | | 0.02226 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2681 ave 2681 max 2681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50810 ave 50810 max 50810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50810 Ave neighs/atom = 12.7025 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.111104985638, Press = 383.241897998614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 160.19697 160.19697 -3.2407019 -3.2407019 316.18126 316.18126 1094408.3 1094408.3 169.62493 169.62493 13000 161.5444 161.5444 -2.5279362 -2.5279362 317.40906 317.40906 1296025.9 1296025.9 144.30747 144.30747 Loop time of 2.75465 on 1 procs for 1000 steps with 4000 atoms Performance: 31.365 ns/day, 0.765 hours/ns, 363.023 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2336 | 2.2336 | 2.2336 | 0.0 | 81.09 Neigh | 0.15826 | 0.15826 | 0.15826 | 0.0 | 5.75 Comm | 0.05672 | 0.05672 | 0.05672 | 0.0 | 2.06 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28461 | 0.28461 | 0.28461 | 0.0 | 10.33 Other | | 0.0214 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43054 ave 43054 max 43054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43054 Ave neighs/atom = 10.7635 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.074926596059, Press = 355.036649693218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 161.5444 161.5444 -2.5279362 -2.5279362 317.40906 317.40906 1296025.9 1296025.9 144.30747 144.30747 14000 158.61972 158.61972 -2.2377696 -2.2377696 311.18972 311.18972 1533452.4 1533452.4 117.44609 117.44609 Loop time of 2.59935 on 1 procs for 1000 steps with 4000 atoms Performance: 33.239 ns/day, 0.722 hours/ns, 384.711 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.108 | 2.108 | 2.108 | 0.0 | 81.10 Neigh | 0.13549 | 0.13549 | 0.13549 | 0.0 | 5.21 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 1.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30399 | 0.30399 | 0.30399 | 0.0 | 11.69 Other | | 0.02119 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36960 ave 36960 max 36960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36960 Ave neighs/atom = 9.24 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.084447035746, Press = 330.314240021172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 158.61972 158.61972 -2.2377696 -2.2377696 311.18972 311.18972 1533452.4 1533452.4 117.44609 117.44609 15000 159.68724 159.68724 -2.024019 -2.024019 312.84139 312.84139 1811667.9 1811667.9 98.765305 98.765305 Loop time of 2.56894 on 1 procs for 1000 steps with 4000 atoms Performance: 33.633 ns/day, 0.714 hours/ns, 389.266 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0345 | 2.0345 | 2.0345 | 0.0 | 79.20 Neigh | 0.18621 | 0.18621 | 0.18621 | 0.0 | 7.25 Comm | 0.029237 | 0.029237 | 0.029237 | 0.0 | 1.14 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.28507 | 0.28507 | 0.28507 | 0.0 | 11.10 Other | | 0.03381 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2159 ave 2159 max 2159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30818 ave 30818 max 30818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30818 Ave neighs/atom = 7.7045 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.968215131322, Press = 308.396248062984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.345 | 6.345 | 6.345 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 159.68724 159.68724 -2.024019 -2.024019 312.84139 312.84139 1811667.9 1811667.9 98.765305 98.765305 16000 160.14719 160.14719 -1.720189 -1.720189 313.14342 313.14342 2137083.8 2137083.8 83.393626 83.393626 Loop time of 2.07318 on 1 procs for 1000 steps with 4000 atoms Performance: 41.675 ns/day, 0.576 hours/ns, 482.350 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5882 | 1.5882 | 1.5882 | 0.0 | 76.61 Neigh | 0.11317 | 0.11317 | 0.11317 | 0.0 | 5.46 Comm | 0.027494 | 0.027494 | 0.027494 | 0.0 | 1.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32337 | 0.32337 | 0.32337 | 0.0 | 15.60 Other | | 0.02091 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2002 ave 2002 max 2002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26064 ave 26064 max 26064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26064 Ave neighs/atom = 6.516 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88818828605, Press = 288.841083740757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 160.14719 160.14719 -1.720189 -1.720189 313.14342 313.14342 2137083.8 2137083.8 83.393626 83.393626 17000 162.70431 162.70431 -1.3267894 -1.3267894 317.32928 317.32928 2518316.2 2518316.2 71.966713 71.966713 Loop time of 1.86602 on 1 procs for 1000 steps with 4000 atoms Performance: 46.302 ns/day, 0.518 hours/ns, 535.900 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.389 | 1.389 | 1.389 | 0.0 | 74.44 Neigh | 0.10807 | 0.10807 | 0.10807 | 0.0 | 5.79 Comm | 0.026809 | 0.026809 | 0.026809 | 0.0 | 1.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31574 | 0.31574 | 0.31574 | 0.0 | 16.92 Other | | 0.02631 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1938 ave 1938 max 1938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 5.6145 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.933471877975, Press = 271.332443671143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.381 | 6.381 | 6.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 162.70431 162.70431 -1.3267894 -1.3267894 317.32928 317.32928 2518316.2 2518316.2 71.966713 71.966713 18000 157.49021 157.49021 -0.94406785 -0.94406785 306.50185 306.50185 2964592.3 2964592.3 59.074455 59.074455 Loop time of 1.5719 on 1 procs for 1000 steps with 4000 atoms Performance: 54.965 ns/day, 0.437 hours/ns, 636.175 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1522 | 1.1522 | 1.1522 | 0.0 | 73.30 Neigh | 0.11183 | 0.11183 | 0.11183 | 0.0 | 7.11 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 1.64 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26143 | 0.26143 | 0.26143 | 0.0 | 16.63 Other | | 0.02071 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18834 ave 18834 max 18834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18834 Ave neighs/atom = 4.7085 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889260444142, Press = 255.574711663666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 157.49021 157.49021 -0.94406785 -0.94406785 306.50185 306.50185 2964592.3 2964592.3 59.074455 59.074455 19000 159.57805 159.57805 -0.85003118 -0.85003118 310.35901 310.35901 3486882 3486882 50.688829 50.688829 Loop time of 1.74819 on 1 procs for 1000 steps with 4000 atoms Performance: 49.423 ns/day, 0.486 hours/ns, 572.020 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2995 | 1.2995 | 1.2995 | 0.0 | 74.33 Neigh | 0.086049 | 0.086049 | 0.086049 | 0.0 | 4.92 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 1.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.3162 | 0.3162 | 0.3162 | 0.0 | 18.09 Other | | 0.02043 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1787 ave 1787 max 1787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15862 ave 15862 max 15862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15862 Ave neighs/atom = 3.9655 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840448473578, Press = 241.347531032564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 159.57805 159.57805 -0.85003118 -0.85003118 310.35901 310.35901 3486882 3486882 50.688829 50.688829 20000 160.68126 160.68126 -0.87882714 -0.87882714 312.54895 312.54895 4099671.3 4099671.3 42.793292 42.793292 Loop time of 1.66343 on 1 procs for 1000 steps with 4000 atoms Performance: 51.941 ns/day, 0.462 hours/ns, 601.168 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 72.21 Neigh | 0.085963 | 0.085963 | 0.085963 | 0.0 | 5.17 Comm | 0.048412 | 0.048412 | 0.048412 | 0.0 | 2.91 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30378 | 0.30378 | 0.30378 | 0.0 | 18.26 Other | | 0.0241 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13576 ave 13576 max 13576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13576 Ave neighs/atom = 3.394 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856410313545, Press = 228.45642949117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.458 | 6.458 | 6.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 160.68126 160.68126 -0.87882714 -0.87882714 312.54895 312.54895 4099671.3 4099671.3 42.793292 42.793292 21000 158.21277 158.21277 -0.65538099 -0.65538099 307.34122 307.34122 4820094.4 4820094.4 35.860836 35.860836 Loop time of 2.67166 on 1 procs for 1000 steps with 4000 atoms Performance: 32.339 ns/day, 0.742 hours/ns, 374.300 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7779 | 1.7779 | 1.7779 | 0.0 | 66.55 Neigh | 0.16866 | 0.16866 | 0.16866 | 0.0 | 6.31 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 0.85 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.66545 | 0.66545 | 0.66545 | 0.0 | 24.91 Other | | 0.03685 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1480 ave 1480 max 1480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11364 ave 11364 max 11364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11364 Ave neighs/atom = 2.841 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924894102649, Press = 216.737965504481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.494 | 6.494 | 6.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 158.21277 158.21277 -0.65538099 -0.65538099 307.34122 307.34122 4820094.4 4820094.4 35.860836 35.860836 22000 160.81914 160.81914 -0.5068019 -0.5068019 312.09597 312.09597 5655408.1 5655408.1 31.134935 31.134935 Loop time of 2.96897 on 1 procs for 1000 steps with 4000 atoms Performance: 29.101 ns/day, 0.825 hours/ns, 336.817 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9786 | 1.9786 | 1.9786 | 0.0 | 66.64 Neigh | 0.17389 | 0.17389 | 0.17389 | 0.0 | 5.86 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.73 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.74213 | 0.74213 | 0.74213 | 0.0 | 25.00 Other | | 0.05273 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10162 ave 10162 max 10162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10162 Ave neighs/atom = 2.5405 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.805723051303, Press = 206.016596210271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.535 | 6.535 | 6.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 160.81914 160.81914 -0.5068019 -0.5068019 312.09597 312.09597 5655408.1 5655408.1 31.134935 31.134935 23000 161.7216 161.7216 -0.44351202 -0.44351202 313.7194 313.7194 6636503.7 6636503.7 26.463149 26.463149 Loop time of 3.12004 on 1 procs for 1000 steps with 4000 atoms Performance: 27.692 ns/day, 0.867 hours/ns, 320.509 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1606 | 2.1606 | 2.1606 | 0.0 | 69.25 Neigh | 0.2002 | 0.2002 | 0.2002 | 0.0 | 6.42 Comm | 0.020634 | 0.020634 | 0.020634 | 0.0 | 0.66 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.65065 | 0.65065 | 0.65065 | 0.0 | 20.85 Other | | 0.08793 | | | 2.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1270 ave 1270 max 1270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 2.1355 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770213708426, Press = 196.20984952962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.579 | 6.579 | 6.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 161.7216 161.7216 -0.44351202 -0.44351202 313.7194 313.7194 6636503.7 6636503.7 26.463149 26.463149 24000 162.00569 162.00569 -0.35361199 -0.35361199 314.09509 314.09509 7782873.9 7782873.9 22.53304 22.53304 Loop time of 2.44058 on 1 procs for 1000 steps with 4000 atoms Performance: 35.401 ns/day, 0.678 hours/ns, 409.738 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6123 | 1.6123 | 1.6123 | 0.0 | 66.06 Neigh | 0.12097 | 0.12097 | 0.12097 | 0.0 | 4.96 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 1.56 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.62666 | 0.62666 | 0.62666 | 0.0 | 25.68 Other | | 0.04259 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1219 ave 1219 max 1219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7018 Ave neighs/atom = 1.7545 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.765734716736, Press = 187.205643540401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.627 | 6.627 | 6.627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 162.00569 162.00569 -0.35361199 -0.35361199 314.09509 314.09509 7782873.9 7782873.9 22.53304 22.53304 25000 163.92332 163.92332 -0.36034414 -0.36034414 317.81789 317.81789 9127454 9127454 19.381577 19.381577 Loop time of 1.11826 on 1 procs for 1000 steps with 4000 atoms Performance: 77.263 ns/day, 0.311 hours/ns, 894.248 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70756 | 0.70756 | 0.70756 | 0.0 | 63.27 Neigh | 0.087104 | 0.087104 | 0.087104 | 0.0 | 7.79 Comm | 0.019048 | 0.019048 | 0.019048 | 0.0 | 1.70 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28444 | 0.28444 | 0.28444 | 0.0 | 25.44 Other | | 0.02006 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1163 ave 1163 max 1163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6208 ave 6208 max 6208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6208 Ave neighs/atom = 1.552 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799513058165, Press = 178.923688252249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 163.92332 163.92332 -0.36034414 -0.36034414 317.81789 317.81789 9127454 9127454 19.381577 19.381577 26000 158.98105 158.98105 -0.14232369 -0.14232369 307.83496 307.83496 10701516 10701516 16.133656 16.133656 Loop time of 1.23436 on 1 procs for 1000 steps with 4000 atoms Performance: 69.996 ns/day, 0.343 hours/ns, 810.135 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72142 | 0.72142 | 0.72142 | 0.0 | 58.44 Neigh | 0.09047 | 0.09047 | 0.09047 | 0.0 | 7.33 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 1.46 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38445 | 0.38445 | 0.38445 | 0.0 | 31.15 Other | | 0.01993 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5426 Ave neighs/atom = 1.3565 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825328923306, Press = 171.281350898229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.768 | 6.768 | 6.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.98105 158.98105 -0.14232369 -0.14232369 307.83496 307.83496 10701516 10701516 16.133656 16.133656 27000 159.25557 159.25557 -0.34136985 -0.34136985 308.7511 308.7511 12534052 12534052 13.633099 13.633099 Loop time of 1.18386 on 1 procs for 1000 steps with 4000 atoms Performance: 72.981 ns/day, 0.329 hours/ns, 844.692 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69361 | 0.69361 | 0.69361 | 0.0 | 58.59 Neigh | 0.092815 | 0.092815 | 0.092815 | 0.0 | 7.84 Comm | 0.022921 | 0.022921 | 0.022921 | 0.0 | 1.94 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 29.88 Other | | 0.02067 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4410 ave 4410 max 4410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4410 Ave neighs/atom = 1.1025 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.795681319029, Press = 164.209212388883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.866 | 6.866 | 6.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 159.25557 159.25557 -0.34136985 -0.34136985 308.7511 308.7511 12534052 12534052 13.633099 13.633099 28000 162.73836 162.73836 -0.26664743 -0.26664743 315.34423 315.34423 14668371 14668371 11.877408 11.877408 Loop time of 1.30825 on 1 procs for 1000 steps with 4000 atoms Performance: 66.043 ns/day, 0.363 hours/ns, 764.381 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81132 | 0.81132 | 0.81132 | 0.0 | 62.02 Neigh | 0.11089 | 0.11089 | 0.11089 | 0.0 | 8.48 Comm | 0.030142 | 0.030142 | 0.030142 | 0.0 | 2.30 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.3231 | 0.3231 | 0.3231 | 0.0 | 24.70 Other | | 0.03275 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 966 ave 966 max 966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3792 Ave neighs/atom = 0.948 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.712923692709, Press = 157.652405977974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.938 | 6.938 | 6.938 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.73836 162.73836 -0.26664743 -0.26664743 315.34423 315.34423 14668371 14668371 11.877408 11.877408 29000 161.73499 161.73499 -0.24178753 -0.24178753 313.35506 313.35506 17175148 17175148 10.097558 10.097558 Loop time of 1.09466 on 1 procs for 1000 steps with 4000 atoms Performance: 78.928 ns/day, 0.304 hours/ns, 913.522 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66188 | 0.66188 | 0.66188 | 0.0 | 60.46 Neigh | 0.10176 | 0.10176 | 0.10176 | 0.0 | 9.30 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 1.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29603 | 0.29603 | 0.29603 | 0.0 | 27.04 Other | | 0.01878 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3262 ave 3262 max 3262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3262 Ave neighs/atom = 0.8155 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.705587603174, Press = 151.564861553368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.055 | 7.055 | 7.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 161.73499 161.73499 -0.24178753 -0.24178753 313.35506 313.35506 17175148 17175148 10.097558 10.097558 30000 162.0846 162.0846 -0.12321261 -0.12321261 313.802 313.802 20100048 20100048 8.6680685 8.6680685 Loop time of 1.27954 on 1 procs for 1000 steps with 4000 atoms Performance: 67.524 ns/day, 0.355 hours/ns, 781.528 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70485 | 0.70485 | 0.70485 | 0.0 | 55.09 Neigh | 0.10727 | 0.10727 | 0.10727 | 0.0 | 8.38 Comm | 0.017047 | 0.017047 | 0.017047 | 0.0 | 1.33 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.39936 | 0.39936 | 0.39936 | 0.0 | 31.21 Other | | 0.05097 | | | 3.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2728 Ave neighs/atom = 0.682 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.683092935541, Press = 145.898331373066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.185 | 7.185 | 7.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 162.0846 162.0846 -0.12321261 -0.12321261 313.802 313.802 20100048 20100048 8.6680685 8.6680685 31000 163.60763 163.60763 -0.11455995 -0.11455995 316.73168 316.73168 23517323 23517323 7.4800593 7.4800593 Loop time of 2.41206 on 1 procs for 1000 steps with 4000 atoms Performance: 35.820 ns/day, 0.670 hours/ns, 414.583 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4281 | 1.4281 | 1.4281 | 0.0 | 59.21 Neigh | 0.11588 | 0.11588 | 0.11588 | 0.0 | 4.80 Comm | 0.055906 | 0.055906 | 0.055906 | 0.0 | 2.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.71382 | 0.71382 | 0.71382 | 0.0 | 29.59 Other | | 0.09834 | | | 4.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2326 ave 2326 max 2326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2326 Ave neighs/atom = 0.5815 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.693126615935, Press = 140.614081448837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.328 | 7.328 | 7.328 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 163.60763 163.60763 -0.11455995 -0.11455995 316.73168 316.73168 23517323 23517323 7.4800593 7.4800593 32000 156.76542 156.76542 -0.14646054 -0.14646054 303.55666 303.55666 27511179 27511179 6.0969563 6.0969563 Loop time of 1.9304 on 1 procs for 1000 steps with 4000 atoms Performance: 44.758 ns/day, 0.536 hours/ns, 518.028 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.06 | 1.06 | 1.06 | 0.0 | 54.91 Neigh | 0.17155 | 0.17155 | 0.17155 | 0.0 | 8.89 Comm | 0.028528 | 0.028528 | 0.028528 | 0.0 | 1.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.62103 | 0.62103 | 0.62103 | 0.0 | 32.17 Other | | 0.04926 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2070 ave 2070 max 2070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2070 Ave neighs/atom = 0.5175 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708749608804, Press = 135.676990453044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.485 | 7.485 | 7.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 156.76542 156.76542 -0.14646054 -0.14646054 303.55666 303.55666 27511179 27511179 6.0969563 6.0969563 33000 156.88391 156.88391 -0.072681625 -0.072681625 303.64317 303.64317 32151001 32151001 5.238505 5.238505 Loop time of 1.20022 on 1 procs for 1000 steps with 4000 atoms Performance: 71.987 ns/day, 0.333 hours/ns, 833.184 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66287 | 0.66287 | 0.66287 | 0.0 | 55.23 Neigh | 0.11022 | 0.11022 | 0.11022 | 0.0 | 9.18 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 1.26 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.37701 | 0.37701 | 0.37701 | 0.0 | 31.41 Other | | 0.03491 | | | 2.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 773 ave 773 max 773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1762 ave 1762 max 1762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762 Ave neighs/atom = 0.4405 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.64788354494, Press = 131.054721360178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.715 | 7.715 | 7.715 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 156.88391 156.88391 -0.072681625 -0.072681625 303.64317 303.64317 32151001 32151001 5.238505 5.238505 34000 161.07131 161.07131 -0.098772118 -0.098772118 311.79445 311.79445 37564783 37564783 4.5886161 4.5886161 Loop time of 0.784954 on 1 procs for 1000 steps with 4000 atoms Performance: 110.070 ns/day, 0.218 hours/ns, 1273.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.416 | 0.416 | 0.416 | 0.0 | 53.00 Neigh | 0.082552 | 0.082552 | 0.082552 | 0.0 | 10.52 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 1.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.25358 | 0.25358 | 0.25358 | 0.0 | 32.30 Other | | 0.01842 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 709 ave 709 max 709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1540 ave 1540 max 1540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540 Ave neighs/atom = 0.385 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.613254555456, Press = 126.721732845018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.906 | 7.906 | 7.906 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 161.07131 161.07131 -0.098772118 -0.098772118 311.79445 311.79445 37564783 37564783 4.5886161 4.5886161 35000 161.58714 161.58714 -0.13852829 -0.13852829 312.86927 312.86927 43910799 43910799 3.9344941 3.9344941 Loop time of 0.786664 on 1 procs for 1000 steps with 4000 atoms Performance: 109.831 ns/day, 0.219 hours/ns, 1271.191 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40059 | 0.40059 | 0.40059 | 0.0 | 50.92 Neigh | 0.094541 | 0.094541 | 0.094541 | 0.0 | 12.02 Comm | 0.013836 | 0.013836 | 0.013836 | 0.0 | 1.76 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.25907 | 0.25907 | 0.25907 | 0.0 | 32.93 Other | | 0.01857 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248 Ave neighs/atom = 0.312 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.631591357535, Press = 122.653556945166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.185 | 8.185 | 8.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 161.58714 161.58714 -0.13852829 -0.13852829 312.86927 312.86927 43910799 43910799 3.9344941 3.9344941 36000 162.31855 162.31855 -0.022252043 -0.022252043 314.05929 314.05929 51300514 51300514 3.3972388 3.3972388 Loop time of 0.754372 on 1 procs for 1000 steps with 4000 atoms Performance: 114.532 ns/day, 0.210 hours/ns, 1325.606 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37606 | 0.37606 | 0.37606 | 0.0 | 49.85 Neigh | 0.098626 | 0.098626 | 0.098626 | 0.0 | 13.07 Comm | 0.013353 | 0.013353 | 0.013353 | 0.0 | 1.77 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.24887 | 0.24887 | 0.24887 | 0.0 | 32.99 Other | | 0.01741 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 667 ave 667 max 667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1138 ave 1138 max 1138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1138 Ave neighs/atom = 0.2845 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.620061647043, Press = 118.826811475273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.492 | 8.492 | 8.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 162.31855 162.31855 -0.022252043 -0.022252043 314.05929 314.05929 51300514 51300514 3.3972388 3.3972388 37000 164.00366 164.00366 -0.07074238 -0.07074238 317.41305 317.41305 59939049 59939049 2.9257554 2.9257554 Loop time of 0.808543 on 1 procs for 1000 steps with 4000 atoms Performance: 106.859 ns/day, 0.225 hours/ns, 1236.792 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41253 | 0.41253 | 0.41253 | 0.0 | 51.02 Neigh | 0.10242 | 0.10242 | 0.10242 | 0.0 | 12.67 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 1.61 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.26333 | 0.26333 | 0.26333 | 0.0 | 32.57 Other | | 0.01717 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944 Ave neighs/atom = 0.236 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.643264402517, Press = 115.222485100609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.831 | 8.831 | 8.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 164.00366 164.00366 -0.07074238 -0.07074238 317.41305 317.41305 59939049 59939049 2.9257554 2.9257554 38000 156.34992 156.34992 -0.016629147 -0.016629147 302.50169 302.50169 69989652 69989652 2.3949828 2.3949828 Loop time of 0.890018 on 1 procs for 1000 steps with 4000 atoms Performance: 97.077 ns/day, 0.247 hours/ns, 1123.573 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41309 | 0.41309 | 0.41309 | 0.0 | 46.41 Neigh | 0.14883 | 0.14883 | 0.14883 | 0.0 | 16.72 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 1.51 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.29677 | 0.29677 | 0.29677 | 0.0 | 33.34 Other | | 0.0178 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828 ave 828 max 828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828 Ave neighs/atom = 0.207 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.629200755014, Press = 111.821959253232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.3 | 9.3 | 9.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 156.34992 156.34992 -0.016629147 -0.016629147 302.50169 302.50169 69989652 69989652 2.3949828 2.3949828 39000 161.47135 161.47135 -0.076380198 -0.076380198 312.52503 312.52503 81679450 81679450 2.1106115 2.1106115 Loop time of 0.975409 on 1 procs for 1000 steps with 4000 atoms Performance: 88.578 ns/day, 0.271 hours/ns, 1025.211 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47053 | 0.47053 | 0.47053 | 0.0 | 48.24 Neigh | 0.15861 | 0.15861 | 0.15861 | 0.0 | 16.26 Comm | 0.012939 | 0.012939 | 0.012939 | 0.0 | 1.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.31619 | 0.31619 | 0.31619 | 0.0 | 32.42 Other | | 0.01708 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 569 ave 569 max 569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686 Ave neighs/atom = 0.1715 Neighbor list builds = 45 Dangerous builds = 0 if "${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 81679450.0515804 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:02:43