# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.400107890367508*${_u_distance} variable latticeconst_converted equal 6.400107890367508*1 lattice fcc ${latticeconst_converted} lattice fcc 6.40010789036751 Lattice spacing in x,y,z = 6.40011 6.40011 6.40011 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (64.0011 64.0011 64.0011) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00048089 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 262157.257791855 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 262157.257791855*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 262157.257791855 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.142 | 4.142 | 4.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16114.119 -16114.119 -16286.328 -16286.328 333.15 333.15 262157.26 262157.26 334355.1 334355.1 1000 -14578.371 -14578.371 -14685.437 -14685.437 207.12534 207.12534 501066.56 501066.56 2322.5592 2322.5592 Loop time of 11.0883 on 1 procs for 1000 steps with 4000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.185 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.304 | 10.304 | 10.304 | 0.0 | 92.93 Neigh | 0.35712 | 0.35712 | 0.35712 | 0.0 | 3.22 Comm | 0.052089 | 0.052089 | 0.052089 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31784 | 0.31784 | 0.31784 | 0.0 | 2.87 Other | | 0.05671 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90212 ave 90212 max 90212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90212 Ave neighs/atom = 22.553 Neighbor list builds = 25 Dangerous builds = 7 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.163 | 4.163 | 4.163 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14578.371 -14578.371 -14685.437 -14685.437 207.12534 207.12534 501066.56 501066.56 2322.5592 2322.5592 2000 -14492.936 -14492.936 -14663.831 -14663.831 330.6091 330.6091 707921.43 707921.43 1209.7136 1209.7136 Loop time of 8.31179 on 1 procs for 1000 steps with 4000 atoms Performance: 10.395 ns/day, 2.309 hours/ns, 120.311 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4857 | 7.4857 | 7.4857 | 0.0 | 90.06 Neigh | 0.34158 | 0.34158 | 0.34158 | 0.0 | 4.11 Comm | 0.089242 | 0.089242 | 0.089242 | 0.0 | 1.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35838 | 0.35838 | 0.35838 | 0.0 | 4.31 Other | | 0.03682 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 17.1285 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.176 | 4.176 | 4.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14492.936 -14492.936 -14663.831 -14663.831 330.6091 330.6091 707921.43 707921.43 1209.7136 1209.7136 3000 -14468.236 -14468.236 -14640.531 -14640.531 333.31785 333.31785 912166.41 912166.41 605.66273 605.66273 Loop time of 6.79969 on 1 procs for 1000 steps with 4000 atoms Performance: 12.706 ns/day, 1.889 hours/ns, 147.066 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9138 | 5.9138 | 5.9138 | 0.0 | 86.97 Neigh | 0.25186 | 0.25186 | 0.25186 | 0.0 | 3.70 Comm | 0.0951 | 0.0951 | 0.0951 | 0.0 | 1.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46244 | 0.46244 | 0.46244 | 0.0 | 6.80 Other | | 0.07642 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2731 ave 2731 max 2731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54574 ave 54574 max 54574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54574 Ave neighs/atom = 13.6435 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14468.236 -14468.236 -14640.531 -14640.531 333.31785 333.31785 912166.41 912166.41 605.66273 605.66273 4000 -14455.093 -14455.093 -14627.897 -14627.897 334.30041 334.30041 1122659.9 1122659.9 391.11949 391.11949 Loop time of 5.94027 on 1 procs for 1000 steps with 4000 atoms Performance: 14.545 ns/day, 1.650 hours/ns, 168.342 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0985 | 5.0985 | 5.0985 | 0.0 | 85.83 Neigh | 0.23026 | 0.23026 | 0.23026 | 0.0 | 3.88 Comm | 0.11277 | 0.11277 | 0.11277 | 0.0 | 1.90 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43268 | 0.43268 | 0.43268 | 0.0 | 7.28 Other | | 0.06603 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44468 ave 44468 max 44468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44468 Ave neighs/atom = 11.117 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.2 | 4.2 | 4.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14455.093 -14455.093 -14627.897 -14627.897 334.30041 334.30041 1122659.9 1122659.9 391.11949 391.11949 5000 -14448.755 -14448.755 -14620.955 -14620.955 333.13083 333.13083 1352058.3 1352058.3 275.61852 275.61852 Loop time of 4.6958 on 1 procs for 1000 steps with 4000 atoms Performance: 18.399 ns/day, 1.304 hours/ns, 212.956 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9764 | 3.9764 | 3.9764 | 0.0 | 84.68 Neigh | 0.16513 | 0.16513 | 0.16513 | 0.0 | 3.52 Comm | 0.041463 | 0.041463 | 0.041463 | 0.0 | 0.88 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45665 | 0.45665 | 0.45665 | 0.0 | 9.72 Other | | 0.05612 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2367 ave 2367 max 2367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36970 ave 36970 max 36970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36970 Ave neighs/atom = 9.2425 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.032336719341, Press = 281.424091377878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.209 | 4.209 | 4.209 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14448.755 -14448.755 -14620.955 -14620.955 333.13083 333.13083 1352058.3 1352058.3 275.61852 275.61852 6000 -14441.85 -14441.85 -14614.591 -14614.591 334.17876 334.17876 1601581.4 1601581.4 207.26943 207.26943 Loop time of 4.57276 on 1 procs for 1000 steps with 4000 atoms Performance: 18.894 ns/day, 1.270 hours/ns, 218.686 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8817 | 3.8817 | 3.8817 | 0.0 | 84.89 Neigh | 0.11536 | 0.11536 | 0.11536 | 0.0 | 2.52 Comm | 0.03997 | 0.03997 | 0.03997 | 0.0 | 0.87 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4797 | 0.4797 | 0.4797 | 0.0 | 10.49 Other | | 0.05597 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 7.795 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.113094646583, Press = 237.004751551943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.23 | 4.23 | 4.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14441.85 -14441.85 -14614.591 -14614.591 334.17876 334.17876 1601581.4 1601581.4 207.26943 207.26943 7000 -14439.133 -14439.133 -14611.158 -14611.158 332.79431 332.79431 1876137.1 1876137.1 161.80211 161.80211 Loop time of 3.65457 on 1 procs for 1000 steps with 4000 atoms Performance: 23.642 ns/day, 1.015 hours/ns, 273.630 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9898 | 2.9898 | 2.9898 | 0.0 | 81.81 Neigh | 0.15029 | 0.15029 | 0.15029 | 0.0 | 4.11 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43961 | 0.43961 | 0.43961 | 0.0 | 12.03 Other | | 0.0559 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2117 ave 2117 max 2117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26402 ave 26402 max 26402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26402 Ave neighs/atom = 6.6005 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.283991283067, Press = 207.92281563684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14439.133 -14439.133 -14611.158 -14611.158 332.79431 332.79431 1876137.1 1876137.1 161.80211 161.80211 8000 -14435.268 -14435.268 -14606.712 -14606.712 331.66933 331.66933 2179598.1 2179598.1 122.06743 122.06743 Loop time of 3.66667 on 1 procs for 1000 steps with 4000 atoms Performance: 23.564 ns/day, 1.019 hours/ns, 272.727 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9386 | 2.9386 | 2.9386 | 0.0 | 80.14 Neigh | 0.1241 | 0.1241 | 0.1241 | 0.0 | 3.38 Comm | 0.058499 | 0.058499 | 0.058499 | 0.0 | 1.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52974 | 0.52974 | 0.52974 | 0.0 | 14.45 Other | | 0.01571 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1994 ave 1994 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22594 ave 22594 max 22594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22594 Ave neighs/atom = 5.6485 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215600916721, Press = 185.072832403239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14435.268 -14435.268 -14606.712 -14606.712 331.66933 331.66933 2179598.1 2179598.1 122.06743 122.06743 9000 -14432.324 -14432.324 -14605.46 -14605.46 334.94428 334.94428 2522994.7 2522994.7 104.74005 104.74005 Loop time of 3.23348 on 1 procs for 1000 steps with 4000 atoms Performance: 26.720 ns/day, 0.898 hours/ns, 309.264 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6796 | 2.6796 | 2.6796 | 0.0 | 82.87 Neigh | 0.08124 | 0.08124 | 0.08124 | 0.0 | 2.51 Comm | 0.09766 | 0.09766 | 0.09766 | 0.0 | 3.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31938 | 0.31938 | 0.31938 | 0.0 | 9.88 Other | | 0.05559 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 4.8535 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.223868565954, Press = 167.632366378607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.28 | 4.28 | 4.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14432.324 -14432.324 -14605.46 -14605.46 334.94428 334.94428 2522994.7 2522994.7 104.74005 104.74005 10000 -14430.425 -14430.425 -14603.129 -14603.129 334.10776 334.10776 2907880.8 2907880.8 86.652319 86.652319 Loop time of 3.06013 on 1 procs for 1000 steps with 4000 atoms Performance: 28.234 ns/day, 0.850 hours/ns, 326.784 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4208 | 2.4208 | 2.4208 | 0.0 | 79.11 Neigh | 0.080469 | 0.080469 | 0.080469 | 0.0 | 2.63 Comm | 0.079392 | 0.079392 | 0.079392 | 0.0 | 2.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46379 | 0.46379 | 0.46379 | 0.0 | 15.16 Other | | 0.01562 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1790 ave 1790 max 1790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16754 ave 16754 max 16754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16754 Ave neighs/atom = 4.1885 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.186542033771, Press = 152.965186996135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.294 | 4.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14430.425 -14430.425 -14603.129 -14603.129 334.10776 334.10776 2907880.8 2907880.8 86.652319 86.652319 11000 -14428.014 -14428.014 -14601.069 -14601.069 334.78745 334.78745 3335871 3335871 67.838854 67.838854 Loop time of 2.65608 on 1 procs for 1000 steps with 4000 atoms Performance: 32.529 ns/day, 0.738 hours/ns, 376.495 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.195 | 2.195 | 2.195 | 0.0 | 82.64 Neigh | 0.054283 | 0.054283 | 0.054283 | 0.0 | 2.04 Comm | 0.056352 | 0.056352 | 0.056352 | 0.0 | 2.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31997 | 0.31997 | 0.31997 | 0.0 | 12.05 Other | | 0.03039 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 3.595 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182202468441, Press = 140.463190817259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.326 | 4.326 | 4.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14428.014 -14428.014 -14601.069 -14601.069 334.78745 334.78745 3335871 3335871 67.838854 67.838854 12000 -14428.656 -14428.656 -14599.863 -14599.863 331.21195 331.21195 3815558 3815558 61.867412 61.867412 Loop time of 2.57067 on 1 procs for 1000 steps with 4000 atoms Performance: 33.610 ns/day, 0.714 hours/ns, 389.004 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2247 | 2.2247 | 2.2247 | 0.0 | 86.54 Neigh | 0.075722 | 0.075722 | 0.075722 | 0.0 | 2.95 Comm | 0.035382 | 0.035382 | 0.035382 | 0.0 | 1.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19941 | 0.19941 | 0.19941 | 0.0 | 7.76 Other | | 0.0354 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1579 ave 1579 max 1579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12698 ave 12698 max 12698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12698 Ave neighs/atom = 3.1745 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.198498529693, Press = 129.757106452519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.343 | 4.343 | 4.343 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14428.656 -14428.656 -14599.863 -14599.863 331.21195 331.21195 3815558 3815558 61.867412 61.867412 13000 -14425.11 -14425.11 -14598.413 -14598.413 335.26661 335.26661 4358238.9 4358238.9 48.397678 48.397678 Loop time of 2.91263 on 1 procs for 1000 steps with 4000 atoms Performance: 29.664 ns/day, 0.809 hours/ns, 343.333 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0822 | 2.0822 | 2.0822 | 0.0 | 71.49 Neigh | 0.093147 | 0.093147 | 0.093147 | 0.0 | 3.20 Comm | 0.094886 | 0.094886 | 0.094886 | 0.0 | 3.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58749 | 0.58749 | 0.58749 | 0.0 | 20.17 Other | | 0.05492 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1528 ave 1528 max 1528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11244 ave 11244 max 11244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11244 Ave neighs/atom = 2.811 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.164945963645, Press = 120.52779600862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.379 | 4.379 | 4.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14425.11 -14425.11 -14598.413 -14598.413 335.26661 335.26661 4358238.9 4358238.9 48.397678 48.397678 14000 -14423.252 -14423.252 -14597.343 -14597.343 336.79153 336.79153 4963199.2 4963199.2 42.733121 42.733121 Loop time of 2.76519 on 1 procs for 1000 steps with 4000 atoms Performance: 31.246 ns/day, 0.768 hours/ns, 361.639 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1645 | 2.1645 | 2.1645 | 0.0 | 78.28 Neigh | 0.09299 | 0.09299 | 0.09299 | 0.0 | 3.36 Comm | 0.034618 | 0.034618 | 0.034618 | 0.0 | 1.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.45825 | 0.45825 | 0.45825 | 0.0 | 16.57 Other | | 0.01482 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1526 ave 1526 max 1526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9794 ave 9794 max 9794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9794 Ave neighs/atom = 2.4485 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.202643674744, Press = 112.406389437963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14423.252 -14423.252 -14597.343 -14597.343 336.79153 336.79153 4963199.2 4963199.2 42.733121 42.733121 15000 -14424.303 -14424.303 -14596.293 -14596.293 332.72609 332.72609 5651621.9 5651621.9 36.989879 36.989879 Loop time of 2.48351 on 1 procs for 1000 steps with 4000 atoms Performance: 34.789 ns/day, 0.690 hours/ns, 402.656 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0245 | 2.0245 | 2.0245 | 0.0 | 81.52 Neigh | 0.12217 | 0.12217 | 0.12217 | 0.0 | 4.92 Comm | 0.014319 | 0.014319 | 0.014319 | 0.0 | 0.58 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.2889 | 0.2889 | 0.2889 | 0.0 | 11.63 Other | | 0.03358 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1448 ave 1448 max 1448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8512 ave 8512 max 8512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8512 Ave neighs/atom = 2.128 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.193582870323, Press = 105.319085995169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14424.303 -14424.303 -14596.293 -14596.293 332.72609 332.72609 5651621.9 5651621.9 36.989879 36.989879 16000 -14423.343 -14423.343 -14595.796 -14595.796 333.62225 333.62225 6417758.2 6417758.2 31.800487 31.800487 Loop time of 2.06454 on 1 procs for 1000 steps with 4000 atoms Performance: 41.849 ns/day, 0.573 hours/ns, 484.368 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4879 | 1.4879 | 1.4879 | 0.0 | 72.07 Neigh | 0.10907 | 0.10907 | 0.10907 | 0.0 | 5.28 Comm | 0.053246 | 0.053246 | 0.053246 | 0.0 | 2.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40021 | 0.40021 | 0.40021 | 0.0 | 19.39 Other | | 0.01408 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1390 ave 1390 max 1390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7470 ave 7470 max 7470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7470 Ave neighs/atom = 1.8675 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.186526298339, Press = 98.9473284284341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14423.343 -14423.343 -14595.796 -14595.796 333.62225 333.62225 6417758.2 6417758.2 31.800487 31.800487 17000 -14421.834 -14421.834 -14595.465 -14595.465 335.90094 335.90094 7291473.6 7291473.6 28.879318 28.879318 Loop time of 1.97858 on 1 procs for 1000 steps with 4000 atoms Performance: 43.668 ns/day, 0.550 hours/ns, 505.412 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 70.79 Neigh | 0.091124 | 0.091124 | 0.091124 | 0.0 | 4.61 Comm | 0.053297 | 0.053297 | 0.053297 | 0.0 | 2.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39909 | 0.39909 | 0.39909 | 0.0 | 20.17 Other | | 0.03436 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1297 ave 1297 max 1297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6718 ave 6718 max 6718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6718 Ave neighs/atom = 1.6795 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.25814109498, Press = 93.2972948642071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14421.834 -14421.834 -14595.465 -14595.465 335.90094 335.90094 7291473.6 7291473.6 28.879318 28.879318 18000 -14423.536 -14423.536 -14594.424 -14594.424 330.59377 330.59377 8267225.4 8267225.4 23.413654 23.413654 Loop time of 2.17518 on 1 procs for 1000 steps with 4000 atoms Performance: 39.721 ns/day, 0.604 hours/ns, 459.732 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 77.37 Neigh | 0.12173 | 0.12173 | 0.12173 | 0.0 | 5.60 Comm | 0.012421 | 0.012421 | 0.012421 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34396 | 0.34396 | 0.34396 | 0.0 | 15.81 Other | | 0.01414 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1216 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5648 Ave neighs/atom = 1.412 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.269661520398, Press = 88.1815920321594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.565 | 4.565 | 4.565 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14423.536 -14423.536 -14594.424 -14594.424 330.59377 330.59377 8267225.4 8267225.4 23.413654 23.413654 19000 -14421.566 -14421.566 -14594.182 -14594.182 333.9377 333.9377 9354220 9354220 21.255807 21.255807 Loop time of 2.05958 on 1 procs for 1000 steps with 4000 atoms Performance: 41.950 ns/day, 0.572 hours/ns, 485.537 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 72.71 Neigh | 0.08663 | 0.08663 | 0.08663 | 0.0 | 4.21 Comm | 0.05206 | 0.05206 | 0.05206 | 0.0 | 2.53 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.389 | 0.389 | 0.389 | 0.0 | 18.89 Other | | 0.03439 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4922 ave 4922 max 4922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4922 Ave neighs/atom = 1.2305 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.267965762618, Press = 83.5315133619987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14421.566 -14421.566 -14594.182 -14594.182 333.9377 333.9377 9354220 9354220 21.255807 21.255807 20000 -14419.492 -14419.492 -14593.748 -14593.748 337.11078 337.11078 10584347 10584347 19.503478 19.503478 Loop time of 2.23014 on 1 procs for 1000 steps with 4000 atoms Performance: 38.742 ns/day, 0.619 hours/ns, 448.402 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 70.87 Neigh | 0.13878 | 0.13878 | 0.13878 | 0.0 | 6.22 Comm | 0.031456 | 0.031456 | 0.031456 | 0.0 | 1.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40472 | 0.40472 | 0.40472 | 0.0 | 18.15 Other | | 0.07464 | | | 3.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1073 ave 1073 max 1073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4372 ave 4372 max 4372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4372 Ave neighs/atom = 1.093 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.244644852211, Press = 79.3179916840813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14419.492 -14419.492 -14593.748 -14593.748 337.11078 337.11078 10584347 10584347 19.503478 19.503478 21000 -14419.549 -14419.549 -14593.623 -14593.623 336.75795 336.75795 11975205 11975205 16.657063 16.657063 Loop time of 2.02578 on 1 procs for 1000 steps with 4000 atoms Performance: 42.650 ns/day, 0.563 hours/ns, 493.637 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4775 | 1.4775 | 1.4775 | 0.0 | 72.94 Neigh | 0.069256 | 0.069256 | 0.069256 | 0.0 | 3.42 Comm | 0.030739 | 0.030739 | 0.030739 | 0.0 | 1.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43465 | 0.43465 | 0.43465 | 0.0 | 21.46 Other | | 0.01356 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1023 ave 1023 max 1023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3860 Ave neighs/atom = 0.965 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.273259213108, Press = 75.4804913138831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.751 | 4.751 | 4.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14419.549 -14419.549 -14593.623 -14593.623 336.75795 336.75795 11975205 11975205 16.657063 16.657063 22000 -14424.251 -14424.251 -14593.283 -14593.283 327.00386 327.00386 13534559 13534559 14.27456 14.27456 Loop time of 1.88526 on 1 procs for 1000 steps with 4000 atoms Performance: 45.829 ns/day, 0.524 hours/ns, 530.431 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 75.19 Neigh | 0.048363 | 0.048363 | 0.048363 | 0.0 | 2.57 Comm | 0.030665 | 0.030665 | 0.030665 | 0.0 | 1.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35512 | 0.35512 | 0.35512 | 0.0 | 18.84 Other | | 0.03356 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1005 ave 1005 max 1005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3424 Ave neighs/atom = 0.856 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.251988345146, Press = 71.9619567000494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.823 | 4.823 | 4.823 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14424.251 -14424.251 -14593.283 -14593.283 327.00386 327.00386 13534559 13534559 14.27456 14.27456 23000 -14420.173 -14420.173 -14592.639 -14592.639 333.64669 333.64669 15292812 15292812 12.207302 12.207302 Loop time of 2.10709 on 1 procs for 1000 steps with 4000 atoms Performance: 41.004 ns/day, 0.585 hours/ns, 474.588 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4284 | 1.4284 | 1.4284 | 0.0 | 67.79 Neigh | 0.072027 | 0.072027 | 0.072027 | 0.0 | 3.42 Comm | 0.010782 | 0.010782 | 0.010782 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52151 | 0.52151 | 0.52151 | 0.0 | 24.75 Other | | 0.07429 | | | 3.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2988 ave 2988 max 2988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2988 Ave neighs/atom = 0.747 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.279889196215, Press = 68.7310958914171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.9 | 4.9 | 4.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14420.173 -14420.173 -14592.639 -14592.639 333.64669 333.64669 15292812 15292812 12.207302 12.207302 24000 -14421.646 -14421.646 -14592.621 -14592.621 330.76161 330.76161 17262437 17262437 11.261273 11.261273 Loop time of 1.85572 on 1 procs for 1000 steps with 4000 atoms Performance: 46.559 ns/day, 0.515 hours/ns, 538.874 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3563 | 1.3563 | 1.3563 | 0.0 | 73.09 Neigh | 0.04905 | 0.04905 | 0.04905 | 0.0 | 2.64 Comm | 0.030074 | 0.030074 | 0.030074 | 0.0 | 1.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40651 | 0.40651 | 0.40651 | 0.0 | 21.91 Other | | 0.01371 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2682 Ave neighs/atom = 0.6705 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.292799456765, Press = 65.7493437491344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.982 | 4.982 | 4.982 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14421.646 -14421.646 -14592.621 -14592.621 330.76161 330.76161 17262437 17262437 11.261273 11.261273 25000 -14418.146 -14418.146 -14592.69 -14592.69 337.66779 337.66779 19482886 19482886 10.100513 10.100513 Loop time of 1.96916 on 1 procs for 1000 steps with 4000 atoms Performance: 43.877 ns/day, 0.547 hours/ns, 507.831 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.321 | 1.321 | 1.321 | 0.0 | 67.08 Neigh | 0.091916 | 0.091916 | 0.091916 | 0.0 | 4.67 Comm | 0.030231 | 0.030231 | 0.030231 | 0.0 | 1.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51281 | 0.51281 | 0.51281 | 0.0 | 26.04 Other | | 0.01316 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 945 ave 945 max 945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2430 ave 2430 max 2430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2430 Ave neighs/atom = 0.6075 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.240396777424, Press = 62.9962766432923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14418.146 -14418.146 -14592.69 -14592.69 337.66779 337.66779 19482886 19482886 10.100513 10.100513 26000 -14417.877 -14417.877 -14592.347 -14592.347 337.52405 337.52405 21999145 21999145 8.6162898 8.6162898 Loop time of 1.83446 on 1 procs for 1000 steps with 4000 atoms Performance: 47.098 ns/day, 0.510 hours/ns, 545.120 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 65.35 Neigh | 0.094405 | 0.094405 | 0.094405 | 0.0 | 5.15 Comm | 0.030181 | 0.030181 | 0.030181 | 0.0 | 1.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47732 | 0.47732 | 0.47732 | 0.0 | 26.02 Other | | 0.03371 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 913 ave 913 max 913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2200 ave 2200 max 2200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2200 Ave neighs/atom = 0.55 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.208921951554, Press = 60.4494712662676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.213 | 5.213 | 5.213 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14417.877 -14417.877 -14592.347 -14592.347 337.52405 337.52405 21999145 21999145 8.6162898 8.6162898 27000 -14420.305 -14420.305 -14591.972 -14591.972 332.10115 332.10115 24819108 24819108 7.4914017 7.4914017 Loop time of 1.66119 on 1 procs for 1000 steps with 4000 atoms Performance: 52.011 ns/day, 0.461 hours/ns, 601.980 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 71.30 Neigh | 0.055293 | 0.055293 | 0.055293 | 0.0 | 3.33 Comm | 0.040106 | 0.040106 | 0.040106 | 0.0 | 2.41 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34785 | 0.34785 | 0.34785 | 0.0 | 20.94 Other | | 0.03352 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1866 ave 1866 max 1866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1866 Ave neighs/atom = 0.4665 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.182113989756, Press = 58.081357716646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.316 | 5.316 | 5.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14420.305 -14420.305 -14591.972 -14591.972 332.10115 332.10115 24819108 24819108 7.4914017 7.4914017 28000 -14416.926 -14416.926 -14591.965 -14591.965 338.62479 338.62479 27981028 27981028 6.8509381 6.8509381 Loop time of 1.70143 on 1 procs for 1000 steps with 4000 atoms Performance: 50.781 ns/day, 0.473 hours/ns, 587.741 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 66.91 Neigh | 0.080231 | 0.080231 | 0.080231 | 0.0 | 4.72 Comm | 0.0099595 | 0.0099595 | 0.0099595 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45915 | 0.45915 | 0.45915 | 0.0 | 26.99 Other | | 0.01355 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740 Ave neighs/atom = 0.435 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.153741258058, Press = 55.8763338513764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.482 | 5.482 | 5.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14416.926 -14416.926 -14591.965 -14591.965 338.62479 338.62479 27981028 27981028 6.8509381 6.8509381 29000 -14421.802 -14421.802 -14591.871 -14591.871 329.0103 329.0103 31558231 31558231 5.8885705 5.8885705 Loop time of 1.83382 on 1 procs for 1000 steps with 4000 atoms Performance: 47.115 ns/day, 0.509 hours/ns, 545.310 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2727 | 1.2727 | 1.2727 | 0.0 | 69.40 Neigh | 0.13793 | 0.13793 | 0.13793 | 0.0 | 7.52 Comm | 0.0093019 | 0.0093019 | 0.0093019 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37976 | 0.37976 | 0.37976 | 0.0 | 20.71 Other | | 0.03406 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 747 ave 747 max 747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1528 ave 1528 max 1528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1528 Ave neighs/atom = 0.382 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.172741524903, Press = 53.8211124053195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14421.802 -14421.802 -14591.871 -14591.871 329.0103 329.0103 31558231 31558231 5.8885705 5.8885705 30000 -14419.522 -14419.522 -14591.747 -14591.747 333.18138 333.18138 35549502 35549502 5.2290158 5.2290158 Loop time of 1.56231 on 1 procs for 1000 steps with 4000 atoms Performance: 55.303 ns/day, 0.434 hours/ns, 640.078 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 70.66 Neigh | 0.079465 | 0.079465 | 0.079465 | 0.0 | 5.09 Comm | 0.049068 | 0.049068 | 0.049068 | 0.0 | 3.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29667 | 0.29667 | 0.29667 | 0.0 | 18.99 Other | | 0.03321 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320 Ave neighs/atom = 0.33 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.104870923488, Press = 51.898261258526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.791 | 5.791 | 5.791 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14419.522 -14419.522 -14591.747 -14591.747 333.18138 333.18138 35549502 35549502 5.2290158 5.2290158 31000 -14419.76 -14419.76 -14591.742 -14591.742 332.71058 332.71058 40075178 40075178 4.6684156 4.6684156 Loop time of 1.75125 on 1 procs for 1000 steps with 4000 atoms Performance: 49.336 ns/day, 0.486 hours/ns, 571.022 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 64.37 Neigh | 0.12204 | 0.12204 | 0.12204 | 0.0 | 6.97 Comm | 0.0088265 | 0.0088265 | 0.0088265 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43951 | 0.43951 | 0.43951 | 0.0 | 25.10 Other | | 0.05357 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 701 ave 701 max 701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1226 Ave neighs/atom = 0.3065 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.095415816065, Press = 50.0995818067613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.997 | 5.997 | 5.997 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14419.76 -14419.76 -14591.742 -14591.742 332.71058 332.71058 40075178 40075178 4.6684156 4.6684156 32000 -14418.51 -14418.51 -14591.59 -14591.59 334.83564 334.83564 45181405 45181405 4.1332387 4.1332387 Loop time of 1.78553 on 1 procs for 1000 steps with 4000 atoms Performance: 48.389 ns/day, 0.496 hours/ns, 560.056 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 64.36 Neigh | 0.14638 | 0.14638 | 0.14638 | 0.0 | 8.20 Comm | 0.0087633 | 0.0087633 | 0.0087633 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44811 | 0.44811 | 0.44811 | 0.0 | 25.10 Other | | 0.03304 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1132 ave 1132 max 1132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132 Ave neighs/atom = 0.283 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.071751202515, Press = 48.4135753537091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14418.51 -14418.51 -14591.59 -14591.59 334.83564 334.83564 45181405 45181405 4.1332387 4.1332387 33000 -14418.79 -14418.79 -14591.316 -14591.316 333.76223 333.76223 50939829 50939829 3.6315768 3.6315768 Loop time of 1.40067 on 1 procs for 1000 steps with 4000 atoms Performance: 61.685 ns/day, 0.389 hours/ns, 713.943 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86843 | 0.86843 | 0.86843 | 0.0 | 62.00 Neigh | 0.1661 | 0.1661 | 0.1661 | 0.0 | 11.86 Comm | 0.038563 | 0.038563 | 0.038563 | 0.0 | 2.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31451 | 0.31451 | 0.31451 | 0.0 | 22.45 Other | | 0.01304 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944 Ave neighs/atom = 0.236 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.092391187085, Press = 46.8298437933916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.459 | 6.459 | 6.459 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14418.79 -14418.79 -14591.316 -14591.316 333.76223 333.76223 50939829 50939829 3.6315768 3.6315768 34000 -14417.548 -14417.548 -14591.485 -14591.485 336.49271 336.49271 57378382 57378382 3.2812176 3.2812176 Loop time of 1.57353 on 1 procs for 1000 steps with 4000 atoms Performance: 54.908 ns/day, 0.437 hours/ns, 635.513 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 67.26 Neigh | 0.072621 | 0.072621 | 0.072621 | 0.0 | 4.62 Comm | 0.0081298 | 0.0081298 | 0.0081298 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42133 | 0.42133 | 0.42133 | 0.0 | 26.78 Other | | 0.01302 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 627 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826 ave 826 max 826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826 Ave neighs/atom = 0.2065 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.077200193236, Press = 45.3384882622591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.805 | 6.805 | 6.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14417.548 -14417.548 -14591.485 -14591.485 336.49271 336.49271 57378382 57378382 3.2812176 3.2812176 35000 -14420.148 -14420.148 -14591.356 -14591.356 331.21392 331.21392 64667552 64667552 2.8481769 2.8481769 Loop time of 1.49873 on 1 procs for 1000 steps with 4000 atoms Performance: 57.649 ns/day, 0.416 hours/ns, 667.231 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78679 | 0.78679 | 0.78679 | 0.0 | 52.50 Neigh | 0.15915 | 0.15915 | 0.15915 | 0.0 | 10.62 Comm | 0.028465 | 0.028465 | 0.028465 | 0.0 | 1.90 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51102 | 0.51102 | 0.51102 | 0.0 | 34.10 Other | | 0.01326 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756 Ave neighs/atom = 0.189 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.097360840264, Press = 43.9339316888079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.087 | 7.087 | 7.087 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14420.148 -14420.148 -14591.356 -14591.356 331.21392 331.21392 64667552 64667552 2.8481769 2.8481769 36000 -14417.293 -14417.293 -14591.221 -14591.221 336.47589 336.47589 72831720 72831720 2.5351845 2.5351845 Loop time of 1.80587 on 1 procs for 1000 steps with 4000 atoms Performance: 47.844 ns/day, 0.502 hours/ns, 553.748 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 55.73 Neigh | 0.13981 | 0.13981 | 0.13981 | 0.0 | 7.74 Comm | 0.028129 | 0.028129 | 0.028129 | 0.0 | 1.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57852 | 0.57852 | 0.57852 | 0.0 | 32.04 Other | | 0.05289 | | | 2.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 569 ave 569 max 569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682 Ave neighs/atom = 0.1705 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.087689067477, Press = 42.6078661713617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14417.293 -14417.293 -14591.221 -14591.221 336.47589 336.47589 72831720 72831720 2.5351845 2.5351845 37000 -14418.126 -14418.126 -14591.392 -14591.392 335.19456 335.19456 81977947 81977947 2.2985545 2.2985545 Loop time of 1.82326 on 1 procs for 1000 steps with 4000 atoms Performance: 47.388 ns/day, 0.506 hours/ns, 548.469 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.008 | 1.008 | 1.008 | 0.0 | 55.29 Neigh | 0.22487 | 0.22487 | 0.22487 | 0.0 | 12.33 Comm | 0.0080466 | 0.0080466 | 0.0080466 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.50911 | 0.50911 | 0.50911 | 0.0 | 27.92 Other | | 0.07317 | | | 4.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 551 ave 551 max 551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634 ave 634 max 634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634 Ave neighs/atom = 0.1585 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.03374960503, Press = 41.3545259821272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.818 | 7.818 | 7.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14418.126 -14418.126 -14591.392 -14591.392 335.19456 335.19456 81977947 81977947 2.2985545 2.2985545 38000 -14419.105 -14419.105 -14591.106 -14591.106 332.74801 332.74801 92345944 92345944 1.9812609 1.9812609 Loop time of 1.70186 on 1 procs for 1000 steps with 4000 atoms Performance: 50.768 ns/day, 0.473 hours/ns, 587.592 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98217 | 0.98217 | 0.98217 | 0.0 | 57.71 Neigh | 0.18348 | 0.18348 | 0.18348 | 0.0 | 10.78 Comm | 0.047779 | 0.047779 | 0.047779 | 0.0 | 2.81 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47564 | 0.47564 | 0.47564 | 0.0 | 27.95 Other | | 0.01277 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568 Ave neighs/atom = 0.142 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011915351666, Press = 40.1692770672171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.285 | 8.285 | 8.285 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14419.105 -14419.105 -14591.106 -14591.106 332.74801 332.74801 92345944 92345944 1.9812609 1.9812609 39000 -14416.271 -14416.271 -14591.271 -14591.271 338.55038 338.55038 1.0402188e+08 1.0402188e+08 1.8163488 1.8163488 Loop time of 1.46455 on 1 procs for 1000 steps with 4000 atoms Performance: 58.994 ns/day, 0.407 hours/ns, 682.802 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79982 | 0.79982 | 0.79982 | 0.0 | 54.61 Neigh | 0.20831 | 0.20831 | 0.20831 | 0.0 | 14.22 Comm | 0.0079129 | 0.0079129 | 0.0079129 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41515 | 0.41515 | 0.41515 | 0.0 | 28.35 Other | | 0.03333 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518 Ave neighs/atom = 0.1295 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.012871304482, Press = 39.046618353449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.789 | 8.789 | 8.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14416.271 -14416.271 -14591.271 -14591.271 338.55038 338.55038 1.0402188e+08 1.0402188e+08 1.8163488 1.8163488 40000 -14424.554 -14424.554 -14591.134 -14591.134 322.26047 322.26047 1.1716484e+08 1.1716484e+08 1.5211266 1.5211266 Loop time of 1.59206 on 1 procs for 1000 steps with 4000 atoms Performance: 54.269 ns/day, 0.442 hours/ns, 628.118 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9267 | 0.9267 | 0.9267 | 0.0 | 58.21 Neigh | 0.21467 | 0.21467 | 0.21467 | 0.0 | 13.48 Comm | 0.037829 | 0.037829 | 0.037829 | 0.0 | 2.38 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.39985 | 0.39985 | 0.39985 | 0.0 | 25.12 Other | | 0.01294 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 469 ave 469 max 469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444 ave 444 max 444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444 Ave neighs/atom = 0.111 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.990293066675, Press = 37.9818334683414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.333 | 9.333 | 9.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14424.554 -14424.554 -14591.134 -14591.134 322.26047 322.26047 1.1716484e+08 1.1716484e+08 1.5211266 1.5211266 41000 -14420.212 -14420.212 -14591.125 -14591.125 330.64368 330.64368 1.3195476e+08 1.3195476e+08 1.3881706 1.3881706 Loop time of 1.38048 on 1 procs for 1000 steps with 4000 atoms Performance: 62.587 ns/day, 0.383 hours/ns, 724.384 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78517 | 0.78517 | 0.78517 | 0.0 | 56.88 Neigh | 0.20647 | 0.20647 | 0.20647 | 0.0 | 14.96 Comm | 0.0075808 | 0.0075808 | 0.0075808 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35863 | 0.35863 | 0.35863 | 0.0 | 25.98 Other | | 0.0226 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432 Ave neighs/atom = 0.108 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.987363627093, Press = 36.9708243331885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.918 | 9.918 | 9.918 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14420.212 -14420.212 -14591.125 -14591.125 330.64368 330.64368 1.3195476e+08 1.3195476e+08 1.3881706 1.3881706 42000 -14416.24 -14416.24 -14591.082 -14591.082 338.245 338.245 1.4864517e+08 1.4864517e+08 1.2642982 1.2642982 Loop time of 1.52512 on 1 procs for 1000 steps with 4000 atoms Performance: 56.651 ns/day, 0.424 hours/ns, 655.685 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8154 | 0.8154 | 0.8154 | 0.0 | 53.46 Neigh | 0.33534 | 0.33534 | 0.33534 | 0.0 | 21.99 Comm | 0.0098398 | 0.0098398 | 0.0098398 | 0.0 | 0.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35148 | 0.35148 | 0.35148 | 0.0 | 23.05 Other | | 0.01303 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 435 ave 435 max 435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350 Ave neighs/atom = 0.0875 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.973709741912, Press = 36.0099508375599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14416.24 -14416.24 -14591.082 -14591.082 338.245 338.245 1.4864517e+08 1.4864517e+08 1.2642982 1.2642982 43000 -14420.706 -14420.706 -14591.056 -14591.056 329.55489 329.55489 1.6738477e+08 1.6738477e+08 1.091648 1.091648 Loop time of 1.46591 on 1 procs for 1000 steps with 4000 atoms Performance: 58.940 ns/day, 0.407 hours/ns, 682.171 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79903 | 0.79903 | 0.79903 | 0.0 | 54.51 Neigh | 0.28107 | 0.28107 | 0.28107 | 0.0 | 19.17 Comm | 0.02729 | 0.02729 | 0.02729 | 0.0 | 1.86 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34636 | 0.34636 | 0.34636 | 0.0 | 23.63 Other | | 0.01213 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300 Ave neighs/atom = 0.075 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965347961706, Press = 35.0954395836688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14420.706 -14420.706 -14591.056 -14591.056 329.55489 329.55489 1.6738477e+08 1.6738477e+08 1.091648 1.091648 44000 -14416.926 -14416.926 -14591.018 -14591.018 336.7937 336.7937 1.8851266e+08 1.8851266e+08 0.99288856 0.99288856 Loop time of 1.44763 on 1 procs for 1000 steps with 4000 atoms Performance: 59.684 ns/day, 0.402 hours/ns, 690.782 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77109 | 0.77109 | 0.77109 | 0.0 | 53.27 Neigh | 0.30824 | 0.30824 | 0.30824 | 0.0 | 21.29 Comm | 0.0071528 | 0.0071528 | 0.0071528 | 0.0 | 0.49 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.29909 | 0.29909 | 0.29909 | 0.0 | 20.66 Other | | 0.06202 | | | 4.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 415 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 0.0765 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.961966282418, Press = 34.2244286775318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.31 | 12.31 | 12.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14416.926 -14416.926 -14591.018 -14591.018 336.7937 336.7937 1.8851266e+08 1.8851266e+08 0.99288856 0.99288856 45000 -14420.72 -14420.72 -14590.934 -14590.934 329.29116 329.29116 2.1234384e+08 2.1234384e+08 0.854237 0.854237 Loop time of 1.75717 on 1 procs for 1000 steps with 4000 atoms Performance: 49.170 ns/day, 0.488 hours/ns, 569.097 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80984 | 0.80984 | 0.80984 | 0.0 | 46.09 Neigh | 0.44673 | 0.44673 | 0.44673 | 0.0 | 25.42 Comm | 0.0076492 | 0.0076492 | 0.0076492 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48065 | 0.48065 | 0.48065 | 0.0 | 27.35 Other | | 0.01228 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242 Ave neighs/atom = 0.0605 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.977505299367, Press = 33.393942133649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14420.72 -14420.72 -14590.934 -14590.934 329.29116 329.29116 2.1234384e+08 2.1234384e+08 0.854237 0.854237 46000 -14416.761 -14416.761 -14591.026 -14591.026 337.12843 337.12843 2.3907011e+08 2.3907011e+08 0.78503003 0.78503003 Loop time of 1.74756 on 1 procs for 1000 steps with 4000 atoms Performance: 49.440 ns/day, 0.485 hours/ns, 572.226 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81236 | 0.81236 | 0.81236 | 0.0 | 46.49 Neigh | 0.41736 | 0.41736 | 0.41736 | 0.0 | 23.88 Comm | 0.0075564 | 0.0075564 | 0.0075564 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47818 | 0.47818 | 0.47818 | 0.0 | 27.36 Other | | 0.03207 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 386 ave 386 max 386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200 Ave neighs/atom = 0.05 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.972144205854, Press = 32.6012911738635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14416.761 -14416.761 -14591.026 -14591.026 337.12843 337.12843 2.3907011e+08 2.3907011e+08 0.78503003 0.78503003 47000 -14420.47 -14420.47 -14590.908 -14590.908 329.72459 329.72459 2.6924643e+08 2.6924643e+08 0.67470325 0.67470325 Loop time of 1.61977 on 1 procs for 1000 steps with 4000 atoms Performance: 53.341 ns/day, 0.450 hours/ns, 617.370 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79731 | 0.79731 | 0.79731 | 0.0 | 49.22 Neigh | 0.42645 | 0.42645 | 0.42645 | 0.0 | 26.33 Comm | 0.027518 | 0.027518 | 0.027518 | 0.0 | 1.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3567 | 0.3567 | 0.3567 | 0.0 | 22.02 Other | | 0.01177 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 377 ave 377 max 377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182 ave 182 max 182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182 Ave neighs/atom = 0.0455 Neighbor list builds = 45 Dangerous builds = 0 if "${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 269246430.255647 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:02:05