# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.1438429802656245*${_u_distance} variable latticeconst_converted equal 6.1438429802656245*1 lattice fcc ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00102496 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 231910.452548941 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 231910.452548941*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 231910.452548941 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -493.68906 -493.68906 -665.89806 -665.89806 333.15 333.15 231910.45 231910.45 793.149 793.149 1000 -297.56787 -297.56787 -458.98338 -458.98338 312.26924 312.26924 296589.79 296589.79 781.39873 781.39873 Loop time of 88.2085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.502 hours/ns, 11.337 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.194 | 86.194 | 86.194 | 0.0 | 97.72 Neigh | 1.2686 | 1.2686 | 1.2686 | 0.0 | 1.44 Comm | 0.26662 | 0.26662 | 0.26662 | 0.0 | 0.30 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.4521 | 0.4521 | 0.4521 | 0.0 | 0.51 Other | | 0.02674 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10878 ave 10878 max 10878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32036e+06 ave 1.32036e+06 max 1.32036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320356 Ave neighs/atom = 330.089 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -297.56787 -297.56787 -458.98338 -458.98338 312.26924 312.26924 296589.79 296589.79 781.39873 781.39873 2000 -186.97526 -186.97526 -357.80512 -357.80512 330.48194 330.48194 366683.28 366683.28 403.04364 403.04364 Loop time of 42.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.910 hours/ns, 23.324 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.705 | 41.705 | 41.705 | 0.0 | 97.27 Neigh | 0.74934 | 0.74934 | 0.74934 | 0.0 | 1.75 Comm | 0.091202 | 0.091202 | 0.091202 | 0.0 | 0.21 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.28981 | 0.28981 | 0.28981 | 0.0 | 0.68 Other | | 0.03937 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9727 ave 9727 max 9727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.05656e+06 ave 1.05656e+06 max 1.05656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1056564 Ave neighs/atom = 264.141 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -186.97526 -186.97526 -357.80512 -357.80512 330.48194 330.48194 366683.28 366683.28 403.04364 403.04364 3000 -142.44491 -142.44491 -313.12048 -313.12048 330.18348 330.18348 419951.22 419951.22 197.91272 197.91272 Loop time of 65.3308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.147 hours/ns, 15.307 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.836 | 63.836 | 63.836 | 0.0 | 97.71 Neigh | 0.77835 | 0.77835 | 0.77835 | 0.0 | 1.19 Comm | 0.21949 | 0.21949 | 0.21949 | 0.0 | 0.34 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.44188 | 0.44188 | 0.44188 | 0.0 | 0.68 Other | | 0.05507 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9166 ave 9166 max 9166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916624 ave 916624 max 916624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916624 Ave neighs/atom = 229.156 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -142.44491 -142.44491 -313.12048 -313.12048 330.18348 330.18348 419951.22 419951.22 197.91272 197.91272 4000 -109.41196 -109.41196 -278.62291 -278.62291 327.35007 327.35007 471123.82 471123.82 116.10111 116.10111 Loop time of 33.0707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.613 ns/day, 9.186 hours/ns, 30.238 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.195 | 32.195 | 32.195 | 0.0 | 97.35 Neigh | 0.47292 | 0.47292 | 0.47292 | 0.0 | 1.43 Comm | 0.077092 | 0.077092 | 0.077092 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30019 | 0.30019 | 0.30019 | 0.0 | 0.91 Other | | 0.02562 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8617 ave 8617 max 8617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 821142 ave 821142 max 821142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 821142 Ave neighs/atom = 205.286 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -109.41196 -109.41196 -278.62291 -278.62291 327.35007 327.35007 471123.82 471123.82 116.10111 116.10111 5000 -79.168299 -79.168299 -253.68952 -253.68952 337.62313 337.62313 519270.53 519270.53 100.70549 100.70549 Loop time of 44.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.493 hours/ns, 22.234 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.718 | 43.718 | 43.718 | 0.0 | 97.20 Neigh | 0.68531 | 0.68531 | 0.68531 | 0.0 | 1.52 Comm | 0.092751 | 0.092751 | 0.092751 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43619 | 0.43619 | 0.43619 | 0.0 | 0.97 Other | | 0.04314 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8264 ave 8264 max 8264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 741772 ave 741772 max 741772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741772 Ave neighs/atom = 185.443 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.543542964677, Press = 108.192612071433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -79.168299 -79.168299 -253.68952 -253.68952 337.62313 337.62313 519270.53 519270.53 100.70549 100.70549 6000 -60.427432 -60.427432 -231.93721 -231.93721 331.7973 331.7973 570505.05 570505.05 94.63913 94.63913 Loop time of 29.5527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.924 ns/day, 8.209 hours/ns, 33.838 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.75 | 28.75 | 28.75 | 0.0 | 97.28 Neigh | 0.30216 | 0.30216 | 0.30216 | 0.0 | 1.02 Comm | 0.089066 | 0.089066 | 0.089066 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38705 | 0.38705 | 0.38705 | 0.0 | 1.31 Other | | 0.02474 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7989 ave 7989 max 7989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 676422 ave 676422 max 676422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676422 Ave neighs/atom = 169.106 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436252973073, Press = 99.355872930617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -60.427432 -60.427432 -231.93721 -231.93721 331.7973 331.7973 570505.05 570505.05 94.63913 94.63913 7000 -39.752136 -39.752136 -212.61352 -212.61352 334.41207 334.41207 624069.7 624069.7 82.101857 82.101857 Loop time of 22.9157 on 1 procs for 1000 steps with 4000 atoms Performance: 3.770 ns/day, 6.365 hours/ns, 43.638 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.253 | 22.253 | 22.253 | 0.0 | 97.11 Neigh | 0.28043 | 0.28043 | 0.28043 | 0.0 | 1.22 Comm | 0.082287 | 0.082287 | 0.082287 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26201 | 0.26201 | 0.26201 | 0.0 | 1.14 Other | | 0.0382 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7724 ave 7724 max 7724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622282 ave 622282 max 622282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622282 Ave neighs/atom = 155.571 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303998487465, Press = 91.3106331145853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -39.752136 -39.752136 -212.61352 -212.61352 334.41207 334.41207 624069.7 624069.7 82.101857 82.101857 8000 -23.194033 -23.194033 -194.69424 -194.69424 331.77877 331.77877 685991.55 685991.55 82.003515 82.003515 Loop time of 20.7822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.157 ns/day, 5.773 hours/ns, 48.118 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.134 | 20.134 | 20.134 | 0.0 | 96.88 Neigh | 0.24126 | 0.24126 | 0.24126 | 0.0 | 1.16 Comm | 0.066676 | 0.066676 | 0.066676 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31609 | 0.31609 | 0.31609 | 0.0 | 1.52 Other | | 0.02459 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7493 ave 7493 max 7493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566884 ave 566884 max 566884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566884 Ave neighs/atom = 141.721 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.333434565433, Press = 88.45976455771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23.194033 -23.194033 -194.69424 -194.69424 331.77877 331.77877 685991.55 685991.55 82.003515 82.003515 9000 -4.2244816 -4.2244816 -177.5291 -177.5291 335.26954 335.26954 758211.27 758211.27 87.869583 87.869583 Loop time of 19.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.316 hours/ns, 52.252 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 96.34 Neigh | 0.28908 | 0.28908 | 0.28908 | 0.0 | 1.51 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 0.54 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28437 | 0.28437 | 0.28437 | 0.0 | 1.49 Other | | 0.02378 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510970 ave 510970 max 510970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510970 Ave neighs/atom = 127.743 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.248714153911, Press = 86.8125479841156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4.2244816 -4.2244816 -177.5291 -177.5291 335.26954 335.26954 758211.27 758211.27 87.869583 87.869583 10000 9.7802398 9.7802398 -162.55735 -162.55735 333.39875 333.39875 837261.44 837261.44 80.85153 80.85153 Loop time of 17.6234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.903 ns/day, 4.895 hours/ns, 56.743 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.022 | 17.022 | 17.022 | 0.0 | 96.59 Neigh | 0.21539 | 0.21539 | 0.21539 | 0.0 | 1.22 Comm | 0.074468 | 0.074468 | 0.074468 | 0.0 | 0.42 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.28754 | 0.28754 | 0.28754 | 0.0 | 1.63 Other | | 0.02347 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466566 ave 466566 max 466566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466566 Ave neighs/atom = 116.641 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210404215662, Press = 84.4214632120615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 9.7802398 9.7802398 -162.55735 -162.55735 333.39875 333.39875 837261.44 837261.44 80.85153 80.85153 11000 25.767339 25.767339 -148.16493 -148.16493 336.48377 336.48377 934723.72 934723.72 87.671458 87.671458 Loop time of 22.8798 on 1 procs for 1000 steps with 4000 atoms Performance: 3.776 ns/day, 6.355 hours/ns, 43.707 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.95 | 21.95 | 21.95 | 0.0 | 95.94 Neigh | 0.397 | 0.397 | 0.397 | 0.0 | 1.74 Comm | 0.098016 | 0.098016 | 0.098016 | 0.0 | 0.43 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37957 | 0.37957 | 0.37957 | 0.0 | 1.66 Other | | 0.05519 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6537 ave 6537 max 6537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419486 ave 419486 max 419486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419486 Ave neighs/atom = 104.871 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.123582439749, Press = 83.4325337360184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 25.767339 25.767339 -148.16493 -148.16493 336.48377 336.48377 934723.72 934723.72 87.671458 87.671458 12000 38.394406 38.394406 -134.54545 -134.54545 334.56387 334.56387 1046568.9 1046568.9 70.943882 70.943882 Loop time of 17.1642 on 1 procs for 1000 steps with 4000 atoms Performance: 5.034 ns/day, 4.768 hours/ns, 58.261 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.436 | 16.436 | 16.436 | 0.0 | 95.75 Neigh | 0.27068 | 0.27068 | 0.27068 | 0.0 | 1.58 Comm | 0.056343 | 0.056343 | 0.056343 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37362 | 0.37362 | 0.37362 | 0.0 | 2.18 Other | | 0.02801 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374030 ave 374030 max 374030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374030 Ave neighs/atom = 93.5075 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140756753261, Press = 82.1917967339725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 38.394406 38.394406 -134.54545 -134.54545 334.56387 334.56387 1046568.9 1046568.9 70.943882 70.943882 13000 53.910736 53.910736 -121.22809 -121.22809 338.81794 338.81794 1180659.8 1180659.8 72.553535 72.553535 Loop time of 13.0245 on 1 procs for 1000 steps with 4000 atoms Performance: 6.634 ns/day, 3.618 hours/ns, 76.779 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.347 | 12.347 | 12.347 | 0.0 | 94.80 Neigh | 0.29482 | 0.29482 | 0.29482 | 0.0 | 2.26 Comm | 0.080699 | 0.080699 | 0.080699 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26531 | 0.26531 | 0.26531 | 0.0 | 2.04 Other | | 0.03614 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334312 ave 334312 max 334312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334312 Ave neighs/atom = 83.578 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.110851521629, Press = 81.2115944780544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 53.910736 53.910736 -121.22809 -121.22809 338.81794 338.81794 1180659.8 1180659.8 72.553535 72.553535 14000 57.19049 57.19049 -107.52377 -107.52377 318.6509 318.6509 1336911.3 1336911.3 71.732635 71.732635 Loop time of 12.4598 on 1 procs for 1000 steps with 4000 atoms Performance: 6.934 ns/day, 3.461 hours/ns, 80.258 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.754 | 11.754 | 11.754 | 0.0 | 94.33 Neigh | 0.28358 | 0.28358 | 0.28358 | 0.0 | 2.28 Comm | 0.095953 | 0.095953 | 0.095953 | 0.0 | 0.77 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30423 | 0.30423 | 0.30423 | 0.0 | 2.44 Other | | 0.02229 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544 ave 5544 max 5544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297782 ave 297782 max 297782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297782 Ave neighs/atom = 74.4455 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.070810022428, Press = 79.998932238566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.452 | 9.452 | 9.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 57.19049 57.19049 -107.52377 -107.52377 318.6509 318.6509 1336911.3 1336911.3 71.732635 71.732635 15000 70.91666 70.91666 -97.299912 -97.299912 325.42636 325.42636 1524713.5 1524713.5 61.518748 61.518748 Loop time of 10.5604 on 1 procs for 1000 steps with 4000 atoms Performance: 8.182 ns/day, 2.933 hours/ns, 94.694 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9256 | 9.9256 | 9.9256 | 0.0 | 93.99 Neigh | 0.24579 | 0.24579 | 0.24579 | 0.0 | 2.33 Comm | 0.049703 | 0.049703 | 0.049703 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.31681 | 0.31681 | 0.31681 | 0.0 | 3.00 Other | | 0.02245 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260980 ave 260980 max 260980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260980 Ave neighs/atom = 65.245 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89205161811, Press = 78.7943764970438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.452 | 9.452 | 9.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 70.91666 70.91666 -97.299912 -97.299912 325.42636 325.42636 1524713.5 1524713.5 61.518748 61.518748 16000 85.381756 85.381756 -87.522571 -87.522571 334.49515 334.49515 1750489.3 1750489.3 64.839108 64.839108 Loop time of 9.52032 on 1 procs for 1000 steps with 4000 atoms Performance: 9.075 ns/day, 2.645 hours/ns, 105.039 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9 | 9 | 9 | 0.0 | 94.53 Neigh | 0.19895 | 0.19895 | 0.19895 | 0.0 | 2.09 Comm | 0.061258 | 0.061258 | 0.061258 | 0.0 | 0.64 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.23775 | 0.23775 | 0.23775 | 0.0 | 2.50 Other | | 0.02232 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4834 ave 4834 max 4834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227698 ave 227698 max 227698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227698 Ave neighs/atom = 56.9245 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.967117220563, Press = 77.6151811192521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.456 | 9.456 | 9.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 85.381756 85.381756 -87.522571 -87.522571 334.49515 334.49515 1750489.3 1750489.3 64.839108 64.839108 17000 94.657774 94.657774 -76.904744 -76.904744 331.89932 331.89932 2018906.8 2018906.8 61.869369 61.869369 Loop time of 7.64188 on 1 procs for 1000 steps with 4000 atoms Performance: 11.306 ns/day, 2.123 hours/ns, 130.858 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0902 | 7.0902 | 7.0902 | 0.0 | 92.78 Neigh | 0.20259 | 0.20259 | 0.20259 | 0.0 | 2.65 Comm | 0.059379 | 0.059379 | 0.059379 | 0.0 | 0.78 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25519 | 0.25519 | 0.25519 | 0.0 | 3.34 Other | | 0.03447 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4587 ave 4587 max 4587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199360 ave 199360 max 199360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199360 Ave neighs/atom = 49.84 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979454714376, Press = 76.2406111928031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.46 | 9.46 | 9.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 94.657774 94.657774 -76.904744 -76.904744 331.89932 331.89932 2018906.8 2018906.8 61.869369 61.869369 18000 104.02138 104.02138 -69.122838 -69.122838 334.95922 334.95922 2332601.7 2332601.7 50.760966 50.760966 Loop time of 7.56014 on 1 procs for 1000 steps with 4000 atoms Performance: 11.428 ns/day, 2.100 hours/ns, 132.273 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0192 | 7.0192 | 7.0192 | 0.0 | 92.84 Neigh | 0.22842 | 0.22842 | 0.22842 | 0.0 | 3.02 Comm | 0.042271 | 0.042271 | 0.042271 | 0.0 | 0.56 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23594 | 0.23594 | 0.23594 | 0.0 | 3.12 Other | | 0.03431 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173468 ave 173468 max 173468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173468 Ave neighs/atom = 43.367 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.004599883683, Press = 74.5714058919191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.46 | 9.46 | 9.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 104.02138 104.02138 -69.122838 -69.122838 334.95922 334.95922 2332601.7 2332601.7 50.760966 50.760966 19000 112.40098 112.40098 -60.552289 -60.552289 334.58984 334.58984 2707013.7 2707013.7 46.01793 46.01793 Loop time of 6.86513 on 1 procs for 1000 steps with 4000 atoms Performance: 12.585 ns/day, 1.907 hours/ns, 145.664 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.29 | 6.29 | 6.29 | 0.0 | 91.62 Neigh | 0.21713 | 0.21713 | 0.21713 | 0.0 | 3.16 Comm | 0.039614 | 0.039614 | 0.039614 | 0.0 | 0.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28497 | 0.28497 | 0.28497 | 0.0 | 4.15 Other | | 0.03342 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151000 ave 151000 max 151000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151000 Ave neighs/atom = 37.75 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.976451264346, Press = 72.8126787124679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.465 | 9.465 | 9.465 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 112.40098 112.40098 -60.552289 -60.552289 334.58984 334.58984 2707013.7 2707013.7 46.01793 46.01793 20000 119.28537 119.28537 -52.712221 -52.712221 332.74099 332.74099 3147556.3 3147556.3 42.617888 42.617888 Loop time of 8.40182 on 1 procs for 1000 steps with 4000 atoms Performance: 10.283 ns/day, 2.334 hours/ns, 119.022 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5412 | 7.5412 | 7.5412 | 0.0 | 89.76 Neigh | 0.24043 | 0.24043 | 0.24043 | 0.0 | 2.86 Comm | 0.097893 | 0.097893 | 0.097893 | 0.0 | 1.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.45385 | 0.45385 | 0.45385 | 0.0 | 5.40 Other | | 0.06841 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3866 ave 3866 max 3866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130774 ave 130774 max 130774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130774 Ave neighs/atom = 32.6935 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893999608533, Press = 70.9482993657482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.47 | 9.47 | 9.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 119.28537 119.28537 -52.712221 -52.712221 332.74099 332.74099 3147556.3 3147556.3 42.617888 42.617888 21000 122.93154 122.93154 -46.502998 -46.502998 327.7826 327.7826 3680746.8 3680746.8 40.27405 40.27405 Loop time of 9.61805 on 1 procs for 1000 steps with 4000 atoms Performance: 8.983 ns/day, 2.672 hours/ns, 103.971 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6882 | 8.6882 | 8.6882 | 0.0 | 90.33 Neigh | 0.34075 | 0.34075 | 0.34075 | 0.0 | 3.54 Comm | 0.049882 | 0.049882 | 0.049882 | 0.0 | 0.52 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48805 | 0.48805 | 0.48805 | 0.0 | 5.07 Other | | 0.05114 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111832 ave 111832 max 111832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111832 Ave neighs/atom = 27.958 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888707322455, Press = 69.087961554148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.476 | 9.476 | 9.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 122.93154 122.93154 -46.502998 -46.502998 327.7826 327.7826 3680746.8 3680746.8 40.27405 40.27405 22000 131.23101 131.23101 -40.980098 -40.980098 333.15407 333.15407 4309877.8 4309877.8 33.014258 33.014258 Loop time of 4.64376 on 1 procs for 1000 steps with 4000 atoms Performance: 18.606 ns/day, 1.290 hours/ns, 215.343 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1424 | 4.1424 | 4.1424 | 0.0 | 89.20 Neigh | 0.15572 | 0.15572 | 0.15572 | 0.0 | 3.35 Comm | 0.034612 | 0.034612 | 0.034612 | 0.0 | 0.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27878 | 0.27878 | 0.27878 | 0.0 | 6.00 Other | | 0.0322 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3445 ave 3445 max 3445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96830 ave 96830 max 96830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96830 Ave neighs/atom = 24.2075 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.84387891176, Press = 67.1617081065764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.482 | 9.482 | 9.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 131.23101 131.23101 -40.980098 -40.980098 333.15407 333.15407 4309877.8 4309877.8 33.014258 33.014258 23000 135.00897 135.00897 -36.220188 -36.220188 331.25441 331.25441 5062301.9 5062301.9 29.803067 29.803067 Loop time of 3.76924 on 1 procs for 1000 steps with 4000 atoms Performance: 22.922 ns/day, 1.047 hours/ns, 265.306 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2682 | 3.2682 | 3.2682 | 0.0 | 86.71 Neigh | 0.20204 | 0.20204 | 0.20204 | 0.0 | 5.36 Comm | 0.047085 | 0.047085 | 0.047085 | 0.0 | 1.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23234 | 0.23234 | 0.23234 | 0.0 | 6.16 Other | | 0.01949 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3258 ave 3258 max 3258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82832 ave 82832 max 82832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82832 Ave neighs/atom = 20.708 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.759377757338, Press = 65.2238352880595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.489 | 9.489 | 9.489 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 135.00897 135.00897 -36.220188 -36.220188 331.25441 331.25441 5062301.9 5062301.9 29.803067 29.803067 24000 140.66422 140.66422 -30.480243 -30.480243 331.09057 331.09057 5958456.5 5958456.5 25.706553 25.706553 Loop time of 3.94368 on 1 procs for 1000 steps with 4000 atoms Performance: 21.908 ns/day, 1.095 hours/ns, 253.570 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4111 | 3.4111 | 3.4111 | 0.0 | 86.50 Neigh | 0.17873 | 0.17873 | 0.17873 | 0.0 | 4.53 Comm | 0.044938 | 0.044938 | 0.044938 | 0.0 | 1.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.27754 | 0.27754 | 0.27754 | 0.0 | 7.04 Other | | 0.03131 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 17.7565 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798279373766, Press = 63.293155239202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.496 | 9.496 | 9.496 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 140.66422 140.66422 -30.480243 -30.480243 331.09057 331.09057 5958456.5 5958456.5 25.706553 25.706553 25000 150.66453 150.66453 -26.088163 -26.088163 341.94006 341.94006 7004228.5 7004228.5 23.602762 23.602762 Loop time of 2.99781 on 1 procs for 1000 steps with 4000 atoms Performance: 28.821 ns/day, 0.833 hours/ns, 333.576 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4882 | 2.4882 | 2.4882 | 0.0 | 83.00 Neigh | 0.17097 | 0.17097 | 0.17097 | 0.0 | 5.70 Comm | 0.031912 | 0.031912 | 0.031912 | 0.0 | 1.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28759 | 0.28759 | 0.28759 | 0.0 | 9.59 Other | | 0.01908 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2843 ave 2843 max 2843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60610 ave 60610 max 60610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60610 Ave neighs/atom = 15.1525 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.820131239747, Press = 61.3400444761483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.505 | 9.505 | 9.505 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.66453 150.66453 -26.088163 -26.088163 341.94006 341.94006 7004228.5 7004228.5 23.602762 23.602762 26000 147.9164 147.9164 -22.217461 -22.217461 329.1355 329.1355 8260242.5 8260242.5 19.39702 19.39702 Loop time of 6.59685 on 1 procs for 1000 steps with 4000 atoms Performance: 13.097 ns/day, 1.832 hours/ns, 151.588 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5642 | 5.5642 | 5.5642 | 0.0 | 84.35 Neigh | 0.42145 | 0.42145 | 0.42145 | 0.0 | 6.39 Comm | 0.064769 | 0.064769 | 0.064769 | 0.0 | 0.98 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.52844 | 0.52844 | 0.52844 | 0.0 | 8.01 Other | | 0.01791 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51830 ave 51830 max 51830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51830 Ave neighs/atom = 12.9575 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888950398162, Press = 59.4409643690415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.513 | 9.513 | 9.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 147.9164 147.9164 -22.217461 -22.217461 329.1355 329.1355 8260242.5 8260242.5 19.39702 19.39702 27000 152.74508 152.74508 -18.981041 -18.981041 332.21583 332.21583 9735969.8 9735969.8 16.977926 16.977926 Loop time of 5.82048 on 1 procs for 1000 steps with 4000 atoms Performance: 14.844 ns/day, 1.617 hours/ns, 171.807 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7922 | 4.7922 | 4.7922 | 0.0 | 82.33 Neigh | 0.30292 | 0.30292 | 0.30292 | 0.0 | 5.20 Comm | 0.10105 | 0.10105 | 0.10105 | 0.0 | 1.74 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54831 | 0.54831 | 0.54831 | 0.0 | 9.42 Other | | 0.07599 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2534 ave 2534 max 2534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43958 ave 43958 max 43958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43958 Ave neighs/atom = 10.9895 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.872631159975, Press = 57.5743091277689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.522 | 9.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 152.74508 152.74508 -18.981041 -18.981041 332.21583 332.21583 9735969.8 9735969.8 16.977926 16.977926 28000 156.79137 156.79137 -16.483023 -16.483023 335.21107 335.21107 11484469 11484469 14.750495 14.750495 Loop time of 3.79763 on 1 procs for 1000 steps with 4000 atoms Performance: 22.751 ns/day, 1.055 hours/ns, 263.322 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0855 | 3.0855 | 3.0855 | 0.0 | 81.25 Neigh | 0.22225 | 0.22225 | 0.22225 | 0.0 | 5.85 Comm | 0.0629 | 0.0629 | 0.0629 | 0.0 | 1.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39255 | 0.39255 | 0.39255 | 0.0 | 10.34 Other | | 0.03441 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2391 ave 2391 max 2391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37344 ave 37344 max 37344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37344 Ave neighs/atom = 9.336 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873731684646, Press = 55.761235771855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.543 | 9.543 | 9.543 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 156.79137 156.79137 -16.483023 -16.483023 335.21107 335.21107 11484469 11484469 14.750495 14.750495 29000 158.13113 158.13113 -14.115326 -14.115326 333.22244 333.22244 13559894 13559894 12.684603 12.684603 Loop time of 4.92884 on 1 procs for 1000 steps with 4000 atoms Performance: 17.529 ns/day, 1.369 hours/ns, 202.887 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9337 | 3.9337 | 3.9337 | 0.0 | 79.81 Neigh | 0.24114 | 0.24114 | 0.24114 | 0.0 | 4.89 Comm | 0.070726 | 0.070726 | 0.070726 | 0.0 | 1.43 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.60466 | 0.60466 | 0.60466 | 0.0 | 12.27 Other | | 0.07856 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31562 ave 31562 max 31562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31562 Ave neighs/atom = 7.8905 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.858865619381, Press = 54.0096717089276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.554 | 9.554 | 9.554 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 158.13113 158.13113 -14.115326 -14.115326 333.22244 333.22244 13559894 13559894 12.684603 12.684603 30000 161.63621 161.63621 -12.214648 -12.214648 336.32627 336.32627 16021434 16021434 10.776298 10.776298 Loop time of 4.8499 on 1 procs for 1000 steps with 4000 atoms Performance: 17.815 ns/day, 1.347 hours/ns, 206.190 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.773 | 3.773 | 3.773 | 0.0 | 77.79 Neigh | 0.29108 | 0.29108 | 0.29108 | 0.0 | 6.00 Comm | 0.042894 | 0.042894 | 0.042894 | 0.0 | 0.88 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68874 | 0.68874 | 0.68874 | 0.0 | 14.20 Other | | 0.05418 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2081 ave 2081 max 2081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26652 ave 26652 max 26652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26652 Ave neighs/atom = 6.663 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.903991950422, Press = 52.3227189765059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.579 | 9.579 | 9.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 161.63621 161.63621 -12.214648 -12.214648 336.32627 336.32627 16021434 16021434 10.776298 10.776298 31000 159.62265 159.62265 -10.424907 -10.424907 328.96854 328.96854 18953752 18953752 9.2774198 9.2774198 Loop time of 3.36774 on 1 procs for 1000 steps with 4000 atoms Performance: 25.655 ns/day, 0.935 hours/ns, 296.935 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5707 | 2.5707 | 2.5707 | 0.0 | 76.33 Neigh | 0.23169 | 0.23169 | 0.23169 | 0.0 | 6.88 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 0.78 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50369 | 0.50369 | 0.50369 | 0.0 | 14.96 Other | | 0.03539 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1973 ave 1973 max 1973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 5.6105 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918777178236, Press = 50.7035935263848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.593 | 9.593 | 9.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 159.62265 159.62265 -10.424907 -10.424907 328.96854 328.96854 18953752 18953752 9.2774198 9.2774198 32000 162.30612 162.30612 -8.7595194 -8.7595194 330.93808 330.93808 22393970 22393970 7.8894811 7.8894811 Loop time of 1.96052 on 1 procs for 1000 steps with 4000 atoms Performance: 44.070 ns/day, 0.545 hours/ns, 510.070 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 73.18 Neigh | 0.15594 | 0.15594 | 0.15594 | 0.0 | 7.95 Comm | 0.050102 | 0.050102 | 0.050102 | 0.0 | 2.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30083 | 0.30083 | 0.30083 | 0.0 | 15.34 Other | | 0.01884 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1878 ave 1878 max 1878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19052 ave 19052 max 19052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19052 Ave neighs/atom = 4.763 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93353387412, Press = 49.1463129448197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.623 | 9.623 | 9.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.30612 162.30612 -8.7595194 -8.7595194 330.93808 330.93808 22393970 22393970 7.8894811 7.8894811 33000 164.87414 164.87414 -7.5565212 -7.5565212 333.57881 333.57881 26475228 26475228 6.7414994 6.7414994 Loop time of 1.6419 on 1 procs for 1000 steps with 4000 atoms Performance: 52.622 ns/day, 0.456 hours/ns, 609.052 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 73.13 Neigh | 0.089419 | 0.089419 | 0.089419 | 0.0 | 5.45 Comm | 0.030516 | 0.030516 | 0.030516 | 0.0 | 1.86 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29141 | 0.29141 | 0.29141 | 0.0 | 17.75 Other | | 0.02978 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1750 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16064 ave 16064 max 16064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16064 Ave neighs/atom = 4.016 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.905160837365, Press = 47.6566543749693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.656 | 9.656 | 9.656 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 164.87414 164.87414 -7.5565212 -7.5565212 333.57881 333.57881 26475228 26475228 6.7414994 6.7414994 34000 169.76436 169.76436 -6.7815062 -6.7815062 341.53995 341.53995 31251515 31251515 5.7833377 5.7833377 Loop time of 1.77172 on 1 procs for 1000 steps with 4000 atoms Performance: 48.766 ns/day, 0.492 hours/ns, 564.422 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2908 | 1.2908 | 1.2908 | 0.0 | 72.86 Neigh | 0.097536 | 0.097536 | 0.097536 | 0.0 | 5.51 Comm | 0.021413 | 0.021413 | 0.021413 | 0.0 | 1.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3445 | 0.3445 | 0.3445 | 0.0 | 19.44 Other | | 0.01739 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13570 ave 13570 max 13570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13570 Ave neighs/atom = 3.3925 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927971882463, Press = 46.2294220187682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.692 | 9.692 | 9.692 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 169.76436 169.76436 -6.7815062 -6.7815062 341.53995 341.53995 31251515 31251515 5.7833377 5.7833377 35000 168.06491 168.06491 -6.1193397 -6.1193397 336.97124 336.97124 36884551 36884551 4.8135512 4.8135512 Loop time of 1.56826 on 1 procs for 1000 steps with 4000 atoms Performance: 55.093 ns/day, 0.436 hours/ns, 637.650 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 71.89 Neigh | 0.10043 | 0.10043 | 0.10043 | 0.0 | 6.40 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 1.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28811 | 0.28811 | 0.28811 | 0.0 | 18.37 Other | | 0.03099 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1525 ave 1525 max 1525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11692 ave 11692 max 11692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11692 Ave neighs/atom = 2.923 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918745568071, Press = 44.8668556895084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.733 | 9.733 | 9.733 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 168.06491 168.06491 -6.1193397 -6.1193397 336.97124 336.97124 36884551 36884551 4.8135512 4.8135512 36000 164.72061 164.72061 -5.1840828 -5.1840828 328.69214 328.69214 43529709 43529709 4.0465814 4.0465814 Loop time of 1.62444 on 1 procs for 1000 steps with 4000 atoms Performance: 53.187 ns/day, 0.451 hours/ns, 615.596 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 66.59 Neigh | 0.15515 | 0.15515 | 0.15515 | 0.0 | 9.55 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 1.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35306 | 0.35306 | 0.35306 | 0.0 | 21.73 Other | | 0.01575 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1435 ave 1435 max 1435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9928 ave 9928 max 9928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9928 Ave neighs/atom = 2.482 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.901132581055, Press = 43.5670641145612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.777 | 9.777 | 9.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 164.72061 164.72061 -5.1840828 -5.1840828 328.69214 328.69214 43529709 43529709 4.0465814 4.0465814 37000 164.42047 164.42047 -4.5778729 -4.5778729 326.93876 326.93876 51344489 51344489 3.4258328 3.4258328 Loop time of 1.52101 on 1 procs for 1000 steps with 4000 atoms Performance: 56.804 ns/day, 0.423 hours/ns, 657.457 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97244 | 0.97244 | 0.97244 | 0.0 | 63.93 Neigh | 0.16496 | 0.16496 | 0.16496 | 0.0 | 10.85 Comm | 0.01993 | 0.01993 | 0.01993 | 0.0 | 1.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34625 | 0.34625 | 0.34625 | 0.0 | 22.76 Other | | 0.01739 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8476 Ave neighs/atom = 2.119 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865321683991, Press = 42.3274356950155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.825 | 9.825 | 9.825 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 164.42047 164.42047 -4.5778729 -4.5778729 326.93876 326.93876 51344489 51344489 3.4258328 3.4258328 38000 169.33176 169.33176 -3.694361 -3.694361 334.73077 334.73077 60568538 60568538 2.9729867 2.9729867 Loop time of 2.79959 on 1 procs for 1000 steps with 4000 atoms Performance: 30.862 ns/day, 0.778 hours/ns, 357.195 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8941 | 1.8941 | 1.8941 | 0.0 | 67.66 Neigh | 0.18084 | 0.18084 | 0.18084 | 0.0 | 6.46 Comm | 0.018699 | 0.018699 | 0.018699 | 0.0 | 0.67 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.67059 | 0.67059 | 0.67059 | 0.0 | 23.95 Other | | 0.03535 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7276 Ave neighs/atom = 1.819 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.87899562715, Press = 41.1462458108238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.878 | 9.878 | 9.878 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 169.33176 169.33176 -3.694361 -3.694361 334.73077 334.73077 60568538 60568538 2.9729867 2.9729867 39000 169.84024 169.84024 -3.0857392 -3.0857392 334.53704 334.53704 71416211 71416211 2.5597188 2.5597188 Loop time of 2.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 37.174 ns/day, 0.646 hours/ns, 430.255 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 63.94 Neigh | 0.28223 | 0.28223 | 0.28223 | 0.0 | 12.14 Comm | 0.048481 | 0.048481 | 0.048481 | 0.0 | 2.09 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.46513 | 0.46513 | 0.46513 | 0.0 | 20.01 Other | | 0.04215 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6212 ave 6212 max 6212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6212 Ave neighs/atom = 1.553 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825215318623, Press = 40.0198430737772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.966 | 9.966 | 9.966 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 169.84024 169.84024 -3.0857392 -3.0857392 334.53704 334.53704 71416211 71416211 2.5597188 2.5597188 40000 170.12794 170.12794 -2.6334351 -2.6334351 334.2186 334.2186 84189655 84189655 2.1564417 2.1564417 Loop time of 2.69183 on 1 procs for 1000 steps with 4000 atoms Performance: 32.097 ns/day, 0.748 hours/ns, 371.495 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6735 | 1.6735 | 1.6735 | 0.0 | 62.17 Neigh | 0.25181 | 0.25181 | 0.25181 | 0.0 | 9.35 Comm | 0.053786 | 0.053786 | 0.053786 | 0.0 | 2.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.67796 | 0.67796 | 0.67796 | 0.0 | 25.19 Other | | 0.03469 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5220 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5220 Ave neighs/atom = 1.305 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.806545467201, Press = 38.9460680817784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 170.12794 170.12794 -2.6334351 -2.6334351 334.2186 334.2186 84189655 84189655 2.1564417 2.1564417 41000 172.50529 172.50529 -2.2459299 -2.2459299 338.06808 338.06808 99221769 99221769 1.855772 1.855772 Loop time of 2.31188 on 1 procs for 1000 steps with 4000 atoms Performance: 37.372 ns/day, 0.642 hours/ns, 432.549 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 66.15 Neigh | 0.29797 | 0.29797 | 0.29797 | 0.0 | 12.89 Comm | 0.015703 | 0.015703 | 0.015703 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45405 | 0.45405 | 0.45405 | 0.0 | 19.64 Other | | 0.01475 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4362 ave 4362 max 4362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4362 Ave neighs/atom = 1.0905 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.81820180568, Press = 37.9221747465371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 172.50529 172.50529 -2.2459299 -2.2459299 338.06808 338.06808 99221769 99221769 1.855772 1.855772 42000 171.77458 171.77458 -1.8914115 -1.8914115 335.96864 335.96864 1.169581e+08 1.169581e+08 1.5734772 1.5734772 Loop time of 2.10924 on 1 procs for 1000 steps with 4000 atoms Performance: 40.963 ns/day, 0.586 hours/ns, 474.105 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3319 | 1.3319 | 1.3319 | 0.0 | 63.15 Neigh | 0.16182 | 0.16182 | 0.16182 | 0.0 | 7.67 Comm | 0.076028 | 0.076028 | 0.076028 | 0.0 | 3.60 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50185 | 0.50185 | 0.50185 | 0.0 | 23.79 Other | | 0.03755 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3726 Ave neighs/atom = 0.9315 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840698739028, Press = 36.9456797893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 171.77458 171.77458 -1.8914115 -1.8914115 335.96864 335.96864 1.169581e+08 1.169581e+08 1.5734772 1.5734772 43000 169.02441 169.02441 -1.5216871 -1.5216871 329.93299 329.93299 1.3771154e+08 1.3771154e+08 1.3143437 1.3143437 Loop time of 1.23735 on 1 procs for 1000 steps with 4000 atoms Performance: 69.827 ns/day, 0.344 hours/ns, 808.179 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64423 | 0.64423 | 0.64423 | 0.0 | 52.07 Neigh | 0.15656 | 0.15656 | 0.15656 | 0.0 | 12.65 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 1.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3891 | 0.3891 | 0.3891 | 0.0 | 31.45 Other | | 0.03206 | | | 2.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3144 Ave neighs/atom = 0.786 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832351696576, Press = 36.0135320361266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 169.02441 169.02441 -1.5216871 -1.5216871 329.93299 329.93299 1.3771154e+08 1.3771154e+08 1.3143437 1.3143437 44000 170.15704 170.15704 -1.3988159 -1.3988159 331.88643 331.88643 1.6212872e+08 1.6212872e+08 1.1181753 1.1181753 Loop time of 0.948663 on 1 procs for 1000 steps with 4000 atoms Performance: 91.076 ns/day, 0.264 hours/ns, 1054.115 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55133 | 0.55133 | 0.55133 | 0.0 | 58.12 Neigh | 0.12112 | 0.12112 | 0.12112 | 0.0 | 12.77 Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 1.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24854 | 0.24854 | 0.24854 | 0.0 | 26.20 Other | | 0.01373 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2698 Ave neighs/atom = 0.6745 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840984547557, Press = 35.1236697416447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 170.15704 170.15704 -1.3988159 -1.3988159 331.88643 331.88643 1.6212872e+08 1.6212872e+08 1.1181753 1.1181753 45000 170.78594 170.78594 -1.2603027 -1.2603027 332.83513 332.83513 1.9083218e+08 1.9083218e+08 0.95823618 0.95823618 Loop time of 0.961834 on 1 procs for 1000 steps with 4000 atoms Performance: 89.828 ns/day, 0.267 hours/ns, 1039.680 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.526 | 0.526 | 0.526 | 0.0 | 54.69 Neigh | 0.11661 | 0.11661 | 0.11661 | 0.0 | 12.12 Comm | 0.026831 | 0.026831 | 0.026831 | 0.0 | 2.79 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26478 | 0.26478 | 0.26478 | 0.0 | 27.53 Other | | 0.02757 | | | 2.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 753 ave 753 max 753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2276 ave 2276 max 2276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2276 Ave neighs/atom = 0.569 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867511832754, Press = 34.2736596632026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 170.78594 170.78594 -1.2603027 -1.2603027 332.83513 332.83513 1.9083218e+08 1.9083218e+08 0.95823618 0.95823618 46000 172.62946 172.62946 -1.1016855 -1.1016855 336.09468 336.09468 2.2451955e+08 2.2451955e+08 0.81973235 0.81973235 Loop time of 0.999918 on 1 procs for 1000 steps with 4000 atoms Performance: 86.407 ns/day, 0.278 hours/ns, 1000.082 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50362 | 0.50362 | 0.50362 | 0.0 | 50.37 Neigh | 0.16652 | 0.16652 | 0.16652 | 0.0 | 16.65 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 2.60 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.27576 | 0.27576 | 0.27576 | 0.0 | 27.58 Other | | 0.02796 | | | 2.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 695 ave 695 max 695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1882 ave 1882 max 1882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1882 Ave neighs/atom = 0.4705 Neighbor list builds = 54 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869057506189, Press = 33.4612245389046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.91 | 10.91 | 10.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 172.62946 172.62946 -1.1016855 -1.1016855 336.09468 336.09468 2.2451955e+08 2.2451955e+08 0.81973235 0.81973235 47000 173.50943 173.50943 -0.9281144 -0.9281144 337.46126 337.46126 2.6403592e+08 2.6403592e+08 0.70231595 0.70231595 Loop time of 0.750075 on 1 procs for 1000 steps with 4000 atoms Performance: 115.189 ns/day, 0.208 hours/ns, 1333.200 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37099 | 0.37099 | 0.37099 | 0.0 | 49.46 Neigh | 0.11498 | 0.11498 | 0.11498 | 0.0 | 15.33 Comm | 0.015102 | 0.015102 | 0.015102 | 0.0 | 2.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.23431 | 0.23431 | 0.23431 | 0.0 | 31.24 Other | | 0.01466 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1568 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1568 Ave neighs/atom = 0.392 Neighbor list builds = 57 Dangerous builds = 0 if "${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 264035921.891445 A^3 has become larger than 231910452.548941 A^3. Aborting calculation. Total wall time: 0:09:43