# 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 ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00106883 secs variable mass_converted equal 131.293*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -535.04196 -535.04196 -665.89806 -665.89806 253.15 253.15 231910.45 231910.45 602.68856 602.68856 1000 -376.68234 -376.68234 -500.30846 -500.30846 239.16312 239.16312 282139.45 282139.45 420.63395 420.63395 Loop time of 61.5988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.111 hours/ns, 16.234 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.309 | 60.309 | 60.309 | 0.0 | 97.91 Neigh | 0.75941 | 0.75941 | 0.75941 | 0.0 | 1.23 Comm | 0.18389 | 0.18389 | 0.18389 | 0.0 | 0.30 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.28796 | 0.28796 | 0.28796 | 0.0 | 0.47 Other | | 0.05824 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 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: 1.38103e+06 ave 1.38103e+06 max 1.38103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1381030 Ave neighs/atom = 345.257 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -376.68234 -376.68234 -500.30846 -500.30846 239.16312 239.16312 282139.45 282139.45 420.63395 420.63395 2000 -286.57439 -286.57439 -416.73895 -416.73895 251.81217 251.81217 328854.52 328854.52 132.28145 132.28145 Loop time of 44.7045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.418 hours/ns, 22.369 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.673 | 43.673 | 43.673 | 0.0 | 97.69 Neigh | 0.60891 | 0.60891 | 0.60891 | 0.0 | 1.36 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.23881 | 0.23881 | 0.23881 | 0.0 | 0.53 Other | | 0.05621 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10408 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.18366e+06 ave 1.18366e+06 max 1.18366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1183664 Ave neighs/atom = 295.916 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -286.57439 -286.57439 -416.73895 -416.73895 251.81217 251.81217 328854.52 328854.52 132.28145 132.28145 3000 -246.43524 -246.43524 -377.6405 -377.6405 253.82547 253.82547 359507.29 359507.29 51.636421 51.636421 Loop time of 42.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.703 hours/ns, 23.736 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.161 | 41.161 | 41.161 | 0.0 | 97.70 Neigh | 0.51325 | 0.51325 | 0.51325 | 0.0 | 1.22 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.30496 | 0.30496 | 0.30496 | 0.0 | 0.72 Other | | 0.02637 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9720 ave 9720 max 9720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06972e+06 ave 1.06972e+06 max 1.06972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1069720 Ave neighs/atom = 267.43 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -246.43524 -246.43524 -377.6405 -377.6405 253.82547 253.82547 359507.29 359507.29 51.636421 51.636421 4000 -227.1957 -227.1957 -358.01322 -358.01322 253.07536 253.07536 378230.36 378230.36 4.9742614 4.9742614 Loop time of 34.233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.509 hours/ns, 29.212 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.576 | 33.576 | 33.576 | 0.0 | 98.08 Neigh | 0.3029 | 0.3029 | 0.3029 | 0.0 | 0.88 Comm | 0.081085 | 0.081085 | 0.081085 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24613 | 0.24613 | 0.24613 | 0.0 | 0.72 Other | | 0.02632 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9452 ave 9452 max 9452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01489e+06 ave 1.01489e+06 max 1.01489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014892 Ave neighs/atom = 253.723 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -227.1957 -227.1957 -358.01322 -358.01322 253.07536 253.07536 378230.36 378230.36 4.9742614 4.9742614 5000 -215.57768 -215.57768 -343.88262 -343.88262 248.2146 248.2146 391554.02 391554.02 34.097405 34.097405 Loop time of 36.6854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.355 ns/day, 10.190 hours/ns, 27.259 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.87 | 35.87 | 35.87 | 0.0 | 97.78 Neigh | 0.37073 | 0.37073 | 0.37073 | 0.0 | 1.01 Comm | 0.12016 | 0.12016 | 0.12016 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29674 | 0.29674 | 0.29674 | 0.0 | 0.81 Other | | 0.02725 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981336 ave 981336 max 981336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981336 Ave neighs/atom = 245.334 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 247.998194854391, Press = 27.101725128132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -215.57768 -215.57768 -343.88262 -343.88262 248.2146 248.2146 391554.02 391554.02 34.097405 34.097405 6000 -205.86544 -205.86544 -336.25414 -336.25414 252.24579 252.24579 399753.54 399753.54 52.890099 52.890099 Loop time of 39.1992 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.889 hours/ns, 25.511 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.404 | 38.404 | 38.404 | 0.0 | 97.97 Neigh | 0.30874 | 0.30874 | 0.30874 | 0.0 | 0.79 Comm | 0.090992 | 0.090992 | 0.090992 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.3336 | 0.3336 | 0.3336 | 0.0 | 0.85 Other | | 0.06139 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9274 ave 9274 max 9274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 960586 ave 960586 max 960586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 960586 Ave neighs/atom = 240.147 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.839309750539, Press = 12.3112126811038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -205.86544 -205.86544 -336.25414 -336.25414 252.24579 252.24579 399753.54 399753.54 52.890099 52.890099 7000 -198.26546 -198.26546 -331.85412 -331.85412 258.43632 258.43632 407589.75 407589.75 -14.484906 -14.484906 Loop time of 38.0044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.557 hours/ns, 26.313 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.211 | 37.211 | 37.211 | 0.0 | 97.91 Neigh | 0.26192 | 0.26192 | 0.26192 | 0.0 | 0.69 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38052 | 0.38052 | 0.38052 | 0.0 | 1.00 Other | | 0.03877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9114 ave 9114 max 9114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939944 ave 939944 max 939944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939944 Ave neighs/atom = 234.986 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.971094422518, Press = 7.81227651914149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -198.26546 -198.26546 -331.85412 -331.85412 258.43632 258.43632 407589.75 407589.75 -14.484906 -14.484906 8000 -199.81518 -199.81518 -328.28883 -328.28883 248.54099 248.54099 408984.29 408984.29 35.759259 35.759259 Loop time of 36.4521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.126 hours/ns, 27.433 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.807 | 35.807 | 35.807 | 0.0 | 98.23 Neigh | 0.27307 | 0.27307 | 0.27307 | 0.0 | 0.75 Comm | 0.088971 | 0.088971 | 0.088971 | 0.0 | 0.24 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.25718 | 0.25718 | 0.25718 | 0.0 | 0.71 Other | | 0.02596 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9163 ave 9163 max 9163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 937938 ave 937938 max 937938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 937938 Ave neighs/atom = 234.484 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.066731043615, Press = 6.07078823803696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -199.81518 -199.81518 -328.28883 -328.28883 248.54099 248.54099 408984.29 408984.29 35.759259 35.759259 9000 -192.01952 -192.01952 -323.9522 -323.9522 255.23271 255.23271 416130.15 416130.15 -1.8011855 -1.8011855 Loop time of 40.2744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.145 ns/day, 11.187 hours/ns, 24.830 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.388 | 39.388 | 39.388 | 0.0 | 97.80 Neigh | 0.35268 | 0.35268 | 0.35268 | 0.0 | 0.88 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.35471 | 0.35471 | 0.35471 | 0.0 | 0.88 Other | | 0.05205 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9082 ave 9082 max 9082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922714 ave 922714 max 922714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922714 Ave neighs/atom = 230.679 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.057567642316, Press = 5.79162359376838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -192.01952 -192.01952 -323.9522 -323.9522 255.23271 255.23271 416130.15 416130.15 -1.8011855 -1.8011855 10000 -195.8614 -195.8614 -326.8079 -326.8079 253.32488 253.32488 414907.4 414907.4 -8.4749541 -8.4749541 Loop time of 35.7409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.928 hours/ns, 27.979 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.106 | 35.106 | 35.106 | 0.0 | 98.22 Neigh | 0.2421 | 0.2421 | 0.2421 | 0.0 | 0.68 Comm | 0.10415 | 0.10415 | 0.10415 | 0.0 | 0.29 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.2625 | 0.2625 | 0.2625 | 0.0 | 0.73 Other | | 0.02567 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9041 ave 9041 max 9041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924098 ave 924098 max 924098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924098 Ave neighs/atom = 231.024 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.063337532144, Press = 4.12750570528003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -195.8614 -195.8614 -326.8079 -326.8079 253.32488 253.32488 414907.4 414907.4 -8.4749541 -8.4749541 11000 -193.34692 -193.34692 -324.02699 -324.02699 252.80945 252.80945 415642.81 415642.81 13.738258 13.738258 Loop time of 33.1136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.609 ns/day, 9.198 hours/ns, 30.199 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.527 | 32.527 | 32.527 | 0.0 | 98.23 Neigh | 0.21831 | 0.21831 | 0.21831 | 0.0 | 0.66 Comm | 0.090623 | 0.090623 | 0.090623 | 0.0 | 0.27 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.25149 | 0.25149 | 0.25149 | 0.0 | 0.76 Other | | 0.02565 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925848 ave 925848 max 925848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925848 Ave neighs/atom = 231.462 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176968424339, Press = 4.44918115978923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -193.34692 -193.34692 -324.02699 -324.02699 252.80945 252.80945 415642.81 415642.81 13.738258 13.738258 12000 -188.34458 -188.34458 -320.83682 -320.83682 256.31522 256.31522 418672.55 418672.55 21.949493 21.949493 Loop time of 42.7881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.886 hours/ns, 23.371 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.918 | 41.918 | 41.918 | 0.0 | 97.97 Neigh | 0.34625 | 0.34625 | 0.34625 | 0.0 | 0.81 Comm | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.35 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34721 | 0.34721 | 0.34721 | 0.0 | 0.81 Other | | 0.02772 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 915026 ave 915026 max 915026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 915026 Ave neighs/atom = 228.756 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.24968678883, Press = 3.25960225437076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -188.34458 -188.34458 -320.83682 -320.83682 256.31522 256.31522 418672.55 418672.55 21.949493 21.949493 13000 -192.25894 -192.25894 -321.92496 -321.92496 250.8477 250.8477 418370.81 418370.81 28.621508 28.621508 Loop time of 33.9646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.435 hours/ns, 29.442 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.401 | 33.401 | 33.401 | 0.0 | 98.34 Neigh | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.50 Comm | 0.076812 | 0.076812 | 0.076812 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29046 | 0.29046 | 0.29046 | 0.0 | 0.86 Other | | 0.02601 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8964 ave 8964 max 8964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 913462 ave 913462 max 913462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 913462 Ave neighs/atom = 228.365 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.306624037794, Press = 2.42444532978419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -192.25894 -192.25894 -321.92496 -321.92496 250.8477 250.8477 418370.81 418370.81 28.621508 28.621508 14000 -183.53076 -183.53076 -315.29203 -315.29203 254.90112 254.90112 428474.87 428474.87 -19.010979 -19.010979 Loop time of 38.3418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.650 hours/ns, 26.081 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.484 | 37.484 | 37.484 | 0.0 | 97.76 Neigh | 0.37985 | 0.37985 | 0.37985 | 0.0 | 0.99 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33865 | 0.33865 | 0.33865 | 0.0 | 0.88 Other | | 0.02588 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898 ave 8898 max 8898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896176 ave 896176 max 896176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896176 Ave neighs/atom = 224.044 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.348685037362, Press = 2.69913272767417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -183.53076 -183.53076 -315.29203 -315.29203 254.90112 254.90112 428474.87 428474.87 -19.010979 -19.010979 15000 -184.48517 -184.48517 -315.13762 -315.13762 252.75603 252.75603 430032.55 430032.55 -38.187718 -38.187718 Loop time of 32.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.079 hours/ns, 30.596 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.058 | 32.058 | 32.058 | 0.0 | 98.09 Neigh | 0.25934 | 0.25934 | 0.25934 | 0.0 | 0.79 Comm | 0.081797 | 0.081797 | 0.081797 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.25803 | 0.25803 | 0.25803 | 0.0 | 0.79 Other | | 0.02656 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890674 ave 890674 max 890674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890674 Ave neighs/atom = 222.668 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.396634749277, Press = 2.09123555517245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -184.48517 -184.48517 -315.13762 -315.13762 252.75603 252.75603 430032.55 430032.55 -38.187718 -38.187718 16000 -190.9294 -190.9294 -320.59666 -320.59666 250.8501 250.8501 419889.55 419889.55 17.995651 17.995651 Loop time of 31.714 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.809 hours/ns, 31.532 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.065 | 31.065 | 31.065 | 0.0 | 97.96 Neigh | 0.23392 | 0.23392 | 0.23392 | 0.0 | 0.74 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 0.32 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.27693 | 0.27693 | 0.27693 | 0.0 | 0.87 Other | | 0.03493 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9005 ave 9005 max 9005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 912844 ave 912844 max 912844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 912844 Ave neighs/atom = 228.211 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.234992799749, Press = 1.98292224225463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -190.9294 -190.9294 -320.59666 -320.59666 250.8501 250.8501 419889.55 419889.55 17.995651 17.995651 17000 -189.60428 -189.60428 -319.86536 -319.86536 251.99888 251.99888 423260.18 423260.18 -18.809081 -18.809081 Loop time of 31.9229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.325 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.336 | 31.336 | 31.336 | 0.0 | 98.16 Neigh | 0.20831 | 0.20831 | 0.20831 | 0.0 | 0.65 Comm | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22939 | 0.22939 | 0.22939 | 0.0 | 0.72 Other | | 0.02699 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9021 ave 9021 max 9021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 911296 ave 911296 max 911296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 911296 Ave neighs/atom = 227.824 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.220167807509, Press = 2.12757872674065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -189.60428 -189.60428 -319.86536 -319.86536 251.99888 251.99888 423260.18 423260.18 -18.809081 -18.809081 18000 -185.4551 -185.4551 -318.50045 -318.50045 257.38523 257.38523 422994.12 422994.12 -1.3627762 -1.3627762 Loop time of 30.8456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.568 hours/ns, 32.420 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.199 | 30.199 | 30.199 | 0.0 | 97.90 Neigh | 0.22515 | 0.22515 | 0.22515 | 0.0 | 0.73 Comm | 0.094361 | 0.094361 | 0.094361 | 0.0 | 0.31 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.27551 | 0.27551 | 0.27551 | 0.0 | 0.89 Other | | 0.05195 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8976 ave 8976 max 8976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 904284 ave 904284 max 904284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904284 Ave neighs/atom = 226.071 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245209658029, Press = 1.25955331344515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -185.4551 -185.4551 -318.50045 -318.50045 257.38523 257.38523 422994.12 422994.12 -1.3627762 -1.3627762 19000 -196.67624 -196.67624 -326.28242 -326.28242 250.73195 250.73195 416204.83 416204.83 -11.211202 -11.211202 Loop time of 31.0093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.614 hours/ns, 32.248 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.403 | 30.403 | 30.403 | 0.0 | 98.04 Neigh | 0.21931 | 0.21931 | 0.21931 | 0.0 | 0.71 Comm | 0.077513 | 0.077513 | 0.077513 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28373 | 0.28373 | 0.28373 | 0.0 | 0.91 Other | | 0.02608 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9046 ave 9046 max 9046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920658 ave 920658 max 920658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920658 Ave neighs/atom = 230.165 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.239805307075, Press = 1.34440462937386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -196.67624 -196.67624 -326.28242 -326.28242 250.73195 250.73195 416204.83 416204.83 -11.211202 -11.211202 20000 -194.02447 -194.02447 -325.97613 -325.97613 255.26943 255.26943 416224.54 416224.54 -23.738547 -23.738547 Loop time of 29.035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.976 ns/day, 8.065 hours/ns, 34.441 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.454 | 28.454 | 28.454 | 0.0 | 98.00 Neigh | 0.20364 | 0.20364 | 0.20364 | 0.0 | 0.70 Comm | 0.087748 | 0.087748 | 0.087748 | 0.0 | 0.30 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.26237 | 0.26237 | 0.26237 | 0.0 | 0.90 Other | | 0.0268 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919778 ave 919778 max 919778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919778 Ave neighs/atom = 229.945 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.234171438312, Press = 1.08890744076168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -194.02447 -194.02447 -325.97613 -325.97613 255.26943 255.26943 416224.54 416224.54 -23.738547 -23.738547 21000 -192.41164 -192.41164 -323.97618 -323.97618 254.52053 254.52053 417329.79 417329.79 3.0395947 3.0395947 Loop time of 29.0757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.972 ns/day, 8.077 hours/ns, 34.393 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.493 | 28.493 | 28.493 | 0.0 | 98.00 Neigh | 0.25104 | 0.25104 | 0.25104 | 0.0 | 0.86 Comm | 0.076431 | 0.076431 | 0.076431 | 0.0 | 0.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.22955 | 0.22955 | 0.22955 | 0.0 | 0.79 Other | | 0.02554 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8957 ave 8957 max 8957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918324 ave 918324 max 918324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918324 Ave neighs/atom = 229.581 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.259586832394, Press = 1.09714044705136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -192.41164 -192.41164 -323.97618 -323.97618 254.52053 254.52053 417329.79 417329.79 3.0395947 3.0395947 22000 -189.18728 -189.18728 -318.48359 -318.48359 250.13248 250.13248 424033.37 424033.37 -32.391885 -32.391885 Loop time of 31.8412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.713 ns/day, 8.845 hours/ns, 31.406 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.261 | 31.261 | 31.261 | 0.0 | 98.18 Neigh | 0.20758 | 0.20758 | 0.20758 | 0.0 | 0.65 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24205 | 0.24205 | 0.24205 | 0.0 | 0.76 Other | | 0.0266 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8862 ave 8862 max 8862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 904810 ave 904810 max 904810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904810 Ave neighs/atom = 226.202 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.254289791998, Press = 1.31869393873536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -189.18728 -189.18728 -318.48359 -318.48359 250.13248 250.13248 424033.37 424033.37 -32.391885 -32.391885 23000 -190.21065 -190.21065 -321.47444 -321.47444 253.93871 253.93871 420119.48 420119.48 -3.8338166 -3.8338166 Loop time of 29.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.236 hours/ns, 33.728 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.093 | 29.093 | 29.093 | 0.0 | 98.13 Neigh | 0.19161 | 0.19161 | 0.19161 | 0.0 | 0.65 Comm | 0.085804 | 0.085804 | 0.085804 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25205 | 0.25205 | 0.25205 | 0.0 | 0.85 Other | | 0.026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8908 ave 8908 max 8908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 913022 ave 913022 max 913022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 913022 Ave neighs/atom = 228.256 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.201866147254, Press = 1.18385150077215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -190.21065 -190.21065 -321.47444 -321.47444 253.93871 253.93871 420119.48 420119.48 -3.8338166 -3.8338166 24000 -185.84148 -185.84148 -318.10484 -318.10484 255.87242 255.87242 424273.27 424273.27 -12.862778 -12.862778 Loop time of 27.0384 on 1 procs for 1000 steps with 4000 atoms Performance: 3.195 ns/day, 7.511 hours/ns, 36.984 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.499 | 26.499 | 26.499 | 0.0 | 98.00 Neigh | 0.17226 | 0.17226 | 0.17226 | 0.0 | 0.64 Comm | 0.076668 | 0.076668 | 0.076668 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 0.93 Other | | 0.03896 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8845 ave 8845 max 8845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 905272 ave 905272 max 905272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 905272 Ave neighs/atom = 226.318 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1646609347, Press = 1.19339103907815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -185.84148 -185.84148 -318.10484 -318.10484 255.87242 255.87242 424273.27 424273.27 -12.862778 -12.862778 25000 -190.34178 -190.34178 -320.04702 -320.04702 250.92357 250.92357 420926.16 420926.16 6.4886609 6.4886609 Loop time of 30.1247 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.368 hours/ns, 33.195 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.542 | 29.542 | 29.542 | 0.0 | 98.07 Neigh | 0.22166 | 0.22166 | 0.22166 | 0.0 | 0.74 Comm | 0.089589 | 0.089589 | 0.089589 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2409 | 0.2409 | 0.2409 | 0.0 | 0.80 Other | | 0.03014 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 907394 ave 907394 max 907394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 907394 Ave neighs/atom = 226.849 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.15768710825, Press = 0.986324968507098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -190.34178 -190.34178 -320.04702 -320.04702 250.92357 250.92357 420926.16 420926.16 6.4886609 6.4886609 26000 -184.73613 -184.73613 -318.21079 -318.21079 258.21578 258.21578 423630.62 423630.62 23.662159 23.662159 Loop time of 28.8554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.015 hours/ns, 34.656 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.341 | 28.341 | 28.341 | 0.0 | 98.22 Neigh | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.54 Comm | 0.088411 | 0.088411 | 0.088411 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2457 | 0.2457 | 0.2457 | 0.0 | 0.85 Other | | 0.02564 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 903798 ave 903798 max 903798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 903798 Ave neighs/atom = 225.95 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.140706372778, Press = 1.03455119994888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -184.73613 -184.73613 -318.21079 -318.21079 258.21578 258.21578 423630.62 423630.62 23.662159 23.662159 27000 -188.84212 -188.84212 -318.61691 -318.61691 251.05813 251.05813 424062.77 424062.77 -3.9517174 -3.9517174 Loop time of 28.1159 on 1 procs for 1000 steps with 4000 atoms Performance: 3.073 ns/day, 7.810 hours/ns, 35.567 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.531 | 27.531 | 27.531 | 0.0 | 97.92 Neigh | 0.20434 | 0.20434 | 0.20434 | 0.0 | 0.73 Comm | 0.074874 | 0.074874 | 0.074874 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27997 | 0.27997 | 0.27997 | 0.0 | 1.00 Other | | 0.02588 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 902116 ave 902116 max 902116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 902116 Ave neighs/atom = 225.529 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188454946588, Press = 0.613671810277841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -188.84212 -188.84212 -318.61691 -318.61691 251.05813 251.05813 424062.77 424062.77 -3.9517174 -3.9517174 28000 -187.64611 -187.64611 -318.82975 -318.82975 253.78364 253.78364 423492.07 423492.07 7.6870634 7.6870634 Loop time of 28.3398 on 1 procs for 1000 steps with 4000 atoms Performance: 3.049 ns/day, 7.872 hours/ns, 35.286 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.773 | 27.773 | 27.773 | 0.0 | 98.00 Neigh | 0.1988 | 0.1988 | 0.1988 | 0.0 | 0.70 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23845 | 0.23845 | 0.23845 | 0.0 | 0.84 Other | | 0.02579 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8861 ave 8861 max 8861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 909070 ave 909070 max 909070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 909070 Ave neighs/atom = 227.268 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.197121503599, Press = 1.26178657740484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -187.64611 -187.64611 -318.82975 -318.82975 253.78364 253.78364 423492.07 423492.07 7.6870634 7.6870634 29000 -182.15027 -182.15027 -313.59148 -313.59148 254.28194 254.28194 430422.68 430422.68 -15.465268 -15.465268 Loop time of 35.1279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.460 ns/day, 9.758 hours/ns, 28.467 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.502 | 34.502 | 34.502 | 0.0 | 98.22 Neigh | 0.25053 | 0.25053 | 0.25053 | 0.0 | 0.71 Comm | 0.07462 | 0.07462 | 0.07462 | 0.0 | 0.21 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.27521 | 0.27521 | 0.27521 | 0.0 | 0.78 Other | | 0.02579 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8792 ave 8792 max 8792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892988 ave 892988 max 892988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892988 Ave neighs/atom = 223.247 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.210308283489, Press = 0.989639773360291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -182.15027 -182.15027 -313.59148 -313.59148 254.28194 254.28194 430422.68 430422.68 -15.465268 -15.465268 30000 -186.47409 -186.47409 -316.81274 -316.81274 252.14897 252.14897 424178.65 424178.65 20.815539 20.815539 Loop time of 28.1044 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.807 hours/ns, 35.582 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.515 | 27.515 | 27.515 | 0.0 | 97.90 Neigh | 0.21357 | 0.21357 | 0.21357 | 0.0 | 0.76 Comm | 0.088108 | 0.088108 | 0.088108 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2619 | 0.2619 | 0.2619 | 0.0 | 0.93 Other | | 0.02531 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8840 ave 8840 max 8840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 903780 ave 903780 max 903780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 903780 Ave neighs/atom = 225.945 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.225001759087, Press = 0.925824982757765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -186.47409 -186.47409 -316.81274 -316.81274 252.14897 252.14897 424178.65 424178.65 20.815539 20.815539 31000 -189.88986 -189.88986 -319.53455 -319.53455 250.80646 250.80646 422927.23 422927.23 -13.418734 -13.418734 Loop time of 28.5637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.025 ns/day, 7.934 hours/ns, 35.009 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.009 | 28.009 | 28.009 | 0.0 | 98.06 Neigh | 0.21289 | 0.21289 | 0.21289 | 0.0 | 0.75 Comm | 0.076752 | 0.076752 | 0.076752 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23903 | 0.23903 | 0.23903 | 0.0 | 0.84 Other | | 0.02611 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 906768 ave 906768 max 906768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906768 Ave neighs/atom = 226.692 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.205946597828, Press = 0.843411045738403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -189.88986 -189.88986 -319.53455 -319.53455 250.80646 250.80646 422927.23 422927.23 -13.418734 -13.418734 32000 -187.51994 -187.51994 -317.76178 -317.76178 251.96166 251.96166 424528.49 424528.49 16.578734 16.578734 Loop time of 28.6828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.012 ns/day, 7.967 hours/ns, 34.864 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.16 | 28.16 | 28.16 | 0.0 | 98.18 Neigh | 0.16154 | 0.16154 | 0.16154 | 0.0 | 0.56 Comm | 0.076591 | 0.076591 | 0.076591 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25434 | 0.25434 | 0.25434 | 0.0 | 0.89 Other | | 0.0303 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8853 ave 8853 max 8853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 904364 ave 904364 max 904364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904364 Ave neighs/atom = 226.091 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.207919331592, Press = 0.930512167598272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -187.51994 -187.51994 -317.76178 -317.76178 251.96166 251.96166 424528.49 424528.49 16.578734 16.578734 33000 -181.94261 -181.94261 -313.64113 -313.64113 254.77971 254.77971 431899.14 431899.14 -32.104169 -32.104169 Loop time of 26.1107 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.253 hours/ns, 38.298 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.556 | 25.556 | 25.556 | 0.0 | 97.88 Neigh | 0.21784 | 0.21784 | 0.21784 | 0.0 | 0.83 Comm | 0.07475 | 0.07475 | 0.07475 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23641 | 0.23641 | 0.23641 | 0.0 | 0.91 Other | | 0.02557 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8765 ave 8765 max 8765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887246 ave 887246 max 887246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887246 Ave neighs/atom = 221.811 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182610413696, Press = 0.696093452147491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -181.94261 -181.94261 -313.64113 -313.64113 254.77971 254.77971 431899.14 431899.14 -32.104169 -32.104169 34000 -181.06277 -181.06277 -312.46959 -312.46959 254.2154 254.2154 429392.51 429392.51 58.843447 58.843447 Loop time of 26.3786 on 1 procs for 1000 steps with 4000 atoms Performance: 3.275 ns/day, 7.327 hours/ns, 37.910 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.855 | 25.855 | 25.855 | 0.0 | 98.01 Neigh | 0.18597 | 0.18597 | 0.18597 | 0.0 | 0.71 Comm | 0.077444 | 0.077444 | 0.077444 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23389 | 0.23389 | 0.23389 | 0.0 | 0.89 Other | | 0.02675 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8806 ave 8806 max 8806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888232 ave 888232 max 888232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888232 Ave neighs/atom = 222.058 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180023937669, Press = 0.755080932035052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -181.06277 -181.06277 -312.46959 -312.46959 254.2154 254.2154 429392.51 429392.51 58.843447 58.843447 35000 -183.2762 -183.2762 -314.07495 -314.07495 253.03906 253.03906 430159.34 430159.34 3.9025372 3.9025372 Loop time of 26.23 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.286 hours/ns, 38.124 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.691 | 25.691 | 25.691 | 0.0 | 97.95 Neigh | 0.19719 | 0.19719 | 0.19719 | 0.0 | 0.75 Comm | 0.07693 | 0.07693 | 0.07693 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23822 | 0.23822 | 0.23822 | 0.0 | 0.91 Other | | 0.02662 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8825 ave 8825 max 8825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892544 ave 892544 max 892544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892544 Ave neighs/atom = 223.136 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.169200949535, Press = 0.85015871373944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -183.2762 -183.2762 -314.07495 -314.07495 253.03906 253.03906 430159.34 430159.34 3.9025372 3.9025372 36000 -181.1475 -181.1475 -312.09856 -312.09856 253.3337 253.3337 432797.9 432797.9 -8.3913981 -8.3913981 Loop time of 25.7745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.352 ns/day, 7.160 hours/ns, 38.798 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.263 | 25.263 | 25.263 | 0.0 | 98.02 Neigh | 0.17805 | 0.17805 | 0.17805 | 0.0 | 0.69 Comm | 0.076957 | 0.076957 | 0.076957 | 0.0 | 0.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.22945 | 0.22945 | 0.22945 | 0.0 | 0.89 Other | | 0.02677 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8760 ave 8760 max 8760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 886168 ave 886168 max 886168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886168 Ave neighs/atom = 221.542 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.149078977868, Press = 0.737506407528813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -181.1475 -181.1475 -312.09856 -312.09856 253.3337 253.3337 432797.9 432797.9 -8.3913981 -8.3913981 37000 -182.37677 -182.37677 -311.73542 -311.73542 250.25309 250.25309 433141.54 433141.54 0.16470216 0.16470216 Loop time of 26.2081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.297 ns/day, 7.280 hours/ns, 38.156 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.69 | 25.69 | 25.69 | 0.0 | 98.02 Neigh | 0.18061 | 0.18061 | 0.18061 | 0.0 | 0.69 Comm | 0.07761 | 0.07761 | 0.07761 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23336 | 0.23336 | 0.23336 | 0.0 | 0.89 Other | | 0.02627 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8793 ave 8793 max 8793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887312 ave 887312 max 887312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887312 Ave neighs/atom = 221.828 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.140480525886, Press = 0.752931854256581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -182.37677 -182.37677 -311.73542 -311.73542 250.25309 250.25309 433141.54 433141.54 0.16470216 0.16470216 38000 -180.88866 -180.88866 -312.82482 -312.82482 255.23945 255.23945 432991.78 432991.78 -17.245634 -17.245634 Loop time of 26.6934 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.415 hours/ns, 37.462 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.156 | 26.156 | 26.156 | 0.0 | 97.98 Neigh | 0.19225 | 0.19225 | 0.19225 | 0.0 | 0.72 Comm | 0.077106 | 0.077106 | 0.077106 | 0.0 | 0.29 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.24153 | 0.24153 | 0.24153 | 0.0 | 0.90 Other | | 0.02697 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8809 ave 8809 max 8809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 885320 ave 885320 max 885320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 885320 Ave neighs/atom = 221.33 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157128688411, Press = 0.62260485142922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -180.88866 -180.88866 -312.82482 -312.82482 255.23945 255.23945 432991.78 432991.78 -17.245634 -17.245634 39000 -182.9489 -182.9489 -313.37955 -313.37955 252.32694 252.32694 431572.92 431572.92 2.1331302 2.1331302 Loop time of 26.3243 on 1 procs for 1000 steps with 4000 atoms Performance: 3.282 ns/day, 7.312 hours/ns, 37.988 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.792 | 25.792 | 25.792 | 0.0 | 97.98 Neigh | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.72 Comm | 0.078278 | 0.078278 | 0.078278 | 0.0 | 0.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.23577 | 0.23577 | 0.23577 | 0.0 | 0.90 Other | | 0.02787 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8883 ave 8883 max 8883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888824 ave 888824 max 888824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888824 Ave neighs/atom = 222.206 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.167647560358, Press = 0.621804787532568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -182.9489 -182.9489 -313.37955 -313.37955 252.32694 252.32694 431572.92 431572.92 2.1331302 2.1331302 40000 -182.09744 -182.09744 -310.99056 -310.99056 249.35247 249.35247 434092.71 434092.71 -15.229061 -15.229061 Loop time of 26.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.291 ns/day, 7.292 hours/ns, 38.096 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.741 | 25.741 | 25.741 | 0.0 | 98.06 Neigh | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.64 Comm | 0.077261 | 0.077261 | 0.077261 | 0.0 | 0.29 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.2347 | 0.2347 | 0.2347 | 0.0 | 0.89 Other | | 0.02766 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 884362 ave 884362 max 884362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 884362 Ave neighs/atom = 221.09 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.142768736227, Press = 0.58092645107674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -182.09744 -182.09744 -310.99056 -310.99056 249.35247 249.35247 434092.71 434092.71 -15.229061 -15.229061 41000 -184.75188 -184.75188 -314.76744 -314.76744 251.52393 251.52393 430863.92 430863.92 -15.028011 -15.028011 Loop time of 26.055 on 1 procs for 1000 steps with 4000 atoms Performance: 3.316 ns/day, 7.237 hours/ns, 38.380 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.525 | 25.525 | 25.525 | 0.0 | 97.96 Neigh | 0.19168 | 0.19168 | 0.19168 | 0.0 | 0.74 Comm | 0.077473 | 0.077473 | 0.077473 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 0.90 Other | | 0.02657 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8866 ave 8866 max 8866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893052 ave 893052 max 893052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893052 Ave neighs/atom = 223.263 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.132138573972, Press = 0.701347285100129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -184.75188 -184.75188 -314.76744 -314.76744 251.52393 251.52393 430863.92 430863.92 -15.028011 -15.028011 42000 -181.22808 -181.22808 -310.91882 -310.91882 250.89553 250.89553 435152.62 435152.62 -18.382703 -18.382703 Loop time of 26.6092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.247 ns/day, 7.391 hours/ns, 37.581 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.1 | 26.1 | 26.1 | 0.0 | 98.09 Neigh | 0.16412 | 0.16412 | 0.16412 | 0.0 | 0.62 Comm | 0.080753 | 0.080753 | 0.080753 | 0.0 | 0.30 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23793 | 0.23793 | 0.23793 | 0.0 | 0.89 Other | | 0.0266 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8875 ave 8875 max 8875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888186 ave 888186 max 888186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888186 Ave neighs/atom = 222.047 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.133833300391, Press = 0.74138769905093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -181.22808 -181.22808 -310.91882 -310.91882 250.89553 250.89553 435152.62 435152.62 -18.382703 -18.382703 43000 -183.4456 -183.4456 -315.54868 -315.54868 255.56236 255.56236 427366.4 427366.4 29.897521 29.897521 Loop time of 26.1082 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.252 hours/ns, 38.302 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.566 | 25.566 | 25.566 | 0.0 | 97.92 Neigh | 0.20327 | 0.20327 | 0.20327 | 0.0 | 0.78 Comm | 0.079457 | 0.079457 | 0.079457 | 0.0 | 0.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.23294 | 0.23294 | 0.23294 | 0.0 | 0.89 Other | | 0.0264 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8895 ave 8895 max 8895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895776 ave 895776 max 895776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895776 Ave neighs/atom = 223.944 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.137391152593, Press = 0.380530510157034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -183.4456 -183.4456 -315.54868 -315.54868 255.56236 255.56236 427366.4 427366.4 29.897521 29.897521 44000 -185.15451 -185.15451 -318.3928 -318.3928 257.75852 257.75852 424904.86 424904.86 -15.34386 -15.34386 Loop time of 26.5644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.252 ns/day, 7.379 hours/ns, 37.644 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.005 | 26.005 | 26.005 | 0.0 | 97.89 Neigh | 0.22185 | 0.22185 | 0.22185 | 0.0 | 0.84 Comm | 0.078701 | 0.078701 | 0.078701 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23194 | 0.23194 | 0.23194 | 0.0 | 0.87 Other | | 0.02681 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8958 ave 8958 max 8958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 903726 ave 903726 max 903726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 903726 Ave neighs/atom = 225.931 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.120692200067, Press = 0.577553052383882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -185.15451 -185.15451 -318.3928 -318.3928 257.75852 257.75852 424904.86 424904.86 -15.34386 -15.34386 45000 -189.80143 -189.80143 -321.60786 -321.60786 254.98846 254.98846 419960.04 419960.04 19.302259 19.302259 Loop time of 27.3339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.593 hours/ns, 36.585 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.768 | 26.768 | 26.768 | 0.0 | 97.93 Neigh | 0.21238 | 0.21238 | 0.21238 | 0.0 | 0.78 Comm | 0.080534 | 0.080534 | 0.080534 | 0.0 | 0.29 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.24537 | 0.24537 | 0.24537 | 0.0 | 0.90 Other | | 0.02709 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992 ave 8992 max 8992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 914840 ave 914840 max 914840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 914840 Ave neighs/atom = 228.71 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.086740925236, Press = 0.670938733054653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -189.80143 -189.80143 -321.60786 -321.60786 254.98846 254.98846 419960.04 419960.04 19.302259 19.302259 46000 -182.68379 -182.68379 -316.08368 -316.08368 258.07114 258.07114 427649.53 427649.53 -22.558424 -22.558424 Loop time of 27.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.151 ns/day, 7.617 hours/ns, 36.470 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.869 | 26.869 | 26.869 | 0.0 | 97.99 Neigh | 0.20557 | 0.20557 | 0.20557 | 0.0 | 0.75 Comm | 0.079925 | 0.079925 | 0.079925 | 0.0 | 0.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23754 | 0.23754 | 0.23754 | 0.0 | 0.87 Other | | 0.02724 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8899 ave 8899 max 8899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896464 ave 896464 max 896464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896464 Ave neighs/atom = 224.116 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.080806275606, Press = 0.582021936639292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -182.68379 -182.68379 -316.08368 -316.08368 258.07114 258.07114 427649.53 427649.53 -22.558424 -22.558424 47000 -187.32082 -187.32082 -318.50548 -318.50548 253.78564 253.78564 423323.66 423323.66 30.470221 30.470221 Loop time of 26.9219 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.478 hours/ns, 37.144 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.373 | 26.373 | 26.373 | 0.0 | 97.96 Neigh | 0.21084 | 0.21084 | 0.21084 | 0.0 | 0.78 Comm | 0.078164 | 0.078164 | 0.078164 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23201 | 0.23201 | 0.23201 | 0.0 | 0.86 Other | | 0.02764 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8906 ave 8906 max 8906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 906084 ave 906084 max 906084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906084 Ave neighs/atom = 226.521 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.076939816615, Press = 0.598333190402723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -187.32082 -187.32082 -318.50548 -318.50548 253.78564 253.78564 423323.66 423323.66 30.470221 30.470221 48000 -186.72108 -186.72108 -317.99327 -317.99327 253.95495 253.95495 425735.68 425735.68 -10.251994 -10.251994 Loop time of 26.4948 on 1 procs for 1000 steps with 4000 atoms Performance: 3.261 ns/day, 7.360 hours/ns, 37.743 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.941 | 25.941 | 25.941 | 0.0 | 97.91 Neigh | 0.21958 | 0.21958 | 0.21958 | 0.0 | 0.83 Comm | 0.077193 | 0.077193 | 0.077193 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23104 | 0.23104 | 0.23104 | 0.0 | 0.87 Other | | 0.02629 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901254 ave 901254 max 901254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901254 Ave neighs/atom = 225.314 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.064627566662, Press = 0.573258745185277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -186.72108 -186.72108 -317.99327 -317.99327 253.95495 253.95495 425735.68 425735.68 -10.251994 -10.251994 49000 -188.0339 -188.0339 -318.89916 -318.89916 253.16772 253.16772 422242.77 422242.77 40.816667 40.816667 Loop time of 26.858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.217 ns/day, 7.461 hours/ns, 37.233 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.331 | 26.331 | 26.331 | 0.0 | 98.04 Neigh | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.69 Comm | 0.078277 | 0.078277 | 0.078277 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23757 | 0.23757 | 0.23757 | 0.0 | 0.88 Other | | 0.02642 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8835 ave 8835 max 8835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 905712 ave 905712 max 905712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 905712 Ave neighs/atom = 226.428 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.09339606359, Press = 0.571811230780662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -188.0339 -188.0339 -318.89916 -318.89916 253.16772 253.16772 422242.77 422242.77 40.816667 40.816667 50000 -187.35671 -187.35671 -317.51749 -317.51749 251.80487 251.80487 423959.47 423959.47 21.238081 21.238081 Loop time of 27.6559 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.682 hours/ns, 36.159 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.135 | 27.135 | 27.135 | 0.0 | 98.11 Neigh | 0.17387 | 0.17387 | 0.17387 | 0.0 | 0.63 Comm | 0.08266 | 0.08266 | 0.08266 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2376 | 0.2376 | 0.2376 | 0.0 | 0.86 Other | | 0.02724 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8800 ave 8800 max 8800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 908022 ave 908022 max 908022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 908022 Ave neighs/atom = 227.006 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.07859748188, Press = 0.634920175328583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -187.35671 -187.35671 -317.51749 -317.51749 251.80487 251.80487 423959.47 423959.47 21.238081 21.238081 51000 -182.23065 -182.23065 -313.10654 -313.10654 253.18828 253.18828 432021.93 432021.93 -32.319311 -32.319311 Loop time of 26.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 3.242 ns/day, 7.403 hours/ns, 37.522 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.094 | 26.094 | 26.094 | 0.0 | 97.91 Neigh | 0.21944 | 0.21944 | 0.21944 | 0.0 | 0.82 Comm | 0.078705 | 0.078705 | 0.078705 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23199 | 0.23199 | 0.23199 | 0.0 | 0.87 Other | | 0.02701 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887950 ave 887950 max 887950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887950 Ave neighs/atom = 221.988 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087462581569, Press = 0.524967762833418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -182.23065 -182.23065 -313.10654 -313.10654 253.18828 253.18828 432021.93 432021.93 -32.319311 -32.319311 52000 -187.05258 -187.05258 -320.67166 -320.67166 258.49517 258.49517 421246.26 421246.26 18.864265 18.864265 Loop time of 26.8986 on 1 procs for 1000 steps with 4000 atoms Performance: 3.212 ns/day, 7.472 hours/ns, 37.177 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.321 | 26.321 | 26.321 | 0.0 | 97.85 Neigh | 0.23492 | 0.23492 | 0.23492 | 0.0 | 0.87 Comm | 0.077932 | 0.077932 | 0.077932 | 0.0 | 0.29 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.23642 | 0.23642 | 0.23642 | 0.0 | 0.88 Other | | 0.02791 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8896 ave 8896 max 8896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 911664 ave 911664 max 911664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 911664 Ave neighs/atom = 227.916 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.09534915012, Press = 0.543785103282971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -187.05258 -187.05258 -320.67166 -320.67166 258.49517 258.49517 421246.26 421246.26 18.864265 18.864265 53000 -190.50241 -190.50241 -320.59938 -320.59938 251.6814 251.6814 422309.78 422309.78 -11.596144 -11.596144 Loop time of 27.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.967 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.262 | 27.262 | 27.262 | 0.0 | 98.05 Neigh | 0.1992 | 0.1992 | 0.1992 | 0.0 | 0.72 Comm | 0.078601 | 0.078601 | 0.078601 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23508 | 0.23508 | 0.23508 | 0.0 | 0.85 Other | | 0.02863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 909184 ave 909184 max 909184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 909184 Ave neighs/atom = 227.296 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087956964025, Press = 0.50402471327739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -190.50241 -190.50241 -320.59938 -320.59938 251.6814 251.6814 422309.78 422309.78 -11.596144 -11.596144 54000 -184.62904 -184.62904 -318.08775 -318.08775 258.18491 258.18491 426660.56 426660.56 9.3095783 9.3095783 Loop time of 26.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.123 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.418 | 26.418 | 26.418 | 0.0 | 98.07 Neigh | 0.18178 | 0.18178 | 0.18178 | 0.0 | 0.67 Comm | 0.0793 | 0.0793 | 0.0793 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23177 | 0.23177 | 0.23177 | 0.0 | 0.86 Other | | 0.02693 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816 ave 8816 max 8816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898620 ave 898620 max 898620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898620 Ave neighs/atom = 224.655 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.077411466717, Press = 0.478783569622657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -184.62904 -184.62904 -318.08775 -318.08775 258.18491 258.18491 426660.56 426660.56 9.3095783 9.3095783 55000 -181.45943 -181.45943 -311.83157 -311.83157 252.21374 252.21374 433999.33 433999.33 -23.420926 -23.420926 Loop time of 26.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 3.263 ns/day, 7.356 hours/ns, 37.764 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.932 | 25.932 | 25.932 | 0.0 | 97.93 Neigh | 0.21078 | 0.21078 | 0.21078 | 0.0 | 0.80 Comm | 0.081513 | 0.081513 | 0.081513 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22956 | 0.22956 | 0.22956 | 0.0 | 0.87 Other | | 0.02658 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8792 ave 8792 max 8792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887796 ave 887796 max 887796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887796 Ave neighs/atom = 221.949 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.08778109877, Press = 0.502603866374083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -181.45943 -181.45943 -311.83157 -311.83157 252.21374 252.21374 433999.33 433999.33 -23.420926 -23.420926 56000 -181.97699 -181.97699 -312.83857 -312.83857 253.16059 253.16059 431957.78 431957.78 23.327321 23.327321 Loop time of 26.0553 on 1 procs for 1000 steps with 4000 atoms Performance: 3.316 ns/day, 7.238 hours/ns, 38.380 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.547 | 25.547 | 25.547 | 0.0 | 98.05 Neigh | 0.16922 | 0.16922 | 0.16922 | 0.0 | 0.65 Comm | 0.076174 | 0.076174 | 0.076174 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23568 | 0.23568 | 0.23568 | 0.0 | 0.90 Other | | 0.02695 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8788 ave 8788 max 8788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 886366 ave 886366 max 886366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886366 Ave neighs/atom = 221.591 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.090598671888, Press = 0.416323197350502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -181.97699 -181.97699 -312.83857 -312.83857 253.16059 253.16059 431957.78 431957.78 23.327321 23.327321 57000 -181.22771 -181.22771 -312.76197 -312.76197 254.46194 254.46194 433056.39 433056.39 -15.935063 -15.935063 Loop time of 27.0903 on 1 procs for 1000 steps with 4000 atoms Performance: 3.189 ns/day, 7.525 hours/ns, 36.914 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.572 | 26.572 | 26.572 | 0.0 | 98.09 Neigh | 0.16798 | 0.16798 | 0.16798 | 0.0 | 0.62 Comm | 0.079196 | 0.079196 | 0.079196 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2426 | 0.2426 | 0.2426 | 0.0 | 0.90 Other | | 0.02838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8849 ave 8849 max 8849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888402 ave 888402 max 888402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888402 Ave neighs/atom = 222.101 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087397314052, Press = 0.433995446262496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -181.22771 -181.22771 -312.76197 -312.76197 254.46194 254.46194 433056.39 433056.39 -15.935063 -15.935063 58000 -185.60005 -185.60005 -315.97186 -315.97186 252.21312 252.21312 427153.49 427153.49 43.829025 43.829025 Loop time of 25.8067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.750 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.288 | 25.288 | 25.288 | 0.0 | 97.99 Neigh | 0.18324 | 0.18324 | 0.18324 | 0.0 | 0.71 Comm | 0.077396 | 0.077396 | 0.077396 | 0.0 | 0.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.23045 | 0.23045 | 0.23045 | 0.0 | 0.89 Other | | 0.02712 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894060 ave 894060 max 894060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894060 Ave neighs/atom = 223.515 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.080525053055, Press = 0.384430797555985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -185.60005 -185.60005 -315.97186 -315.97186 252.21312 252.21312 427153.49 427153.49 43.829025 43.829025 59000 -183.01968 -183.01968 -311.97527 -311.97527 249.47333 249.47333 432444.64 432444.64 2.3363248 2.3363248 Loop time of 26.7301 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.425 hours/ns, 37.411 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.164 | 26.164 | 26.164 | 0.0 | 97.88 Neigh | 0.22079 | 0.22079 | 0.22079 | 0.0 | 0.83 Comm | 0.081552 | 0.081552 | 0.081552 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23726 | 0.23726 | 0.23726 | 0.0 | 0.89 Other | | 0.02697 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8807 ave 8807 max 8807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887212 ave 887212 max 887212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887212 Ave neighs/atom = 221.803 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.073086916161, Press = 0.331783855618216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -183.01968 -183.01968 -311.97527 -311.97527 249.47333 249.47333 432444.64 432444.64 2.3363248 2.3363248 60000 -184.35543 -184.35543 -315.05493 -315.05493 252.84704 252.84704 429148.48 429148.48 26.612018 26.612018 Loop time of 26.4141 on 1 procs for 1000 steps with 4000 atoms Performance: 3.271 ns/day, 7.337 hours/ns, 37.859 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.882 | 25.882 | 25.882 | 0.0 | 97.99 Neigh | 0.1848 | 0.1848 | 0.1848 | 0.0 | 0.70 Comm | 0.081612 | 0.081612 | 0.081612 | 0.0 | 0.31 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23885 | 0.23885 | 0.23885 | 0.0 | 0.90 Other | | 0.02667 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8902 ave 8902 max 8902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892328 ave 892328 max 892328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892328 Ave neighs/atom = 223.082 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.077023207006, Press = 0.339909310094873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -184.35543 -184.35543 -315.05493 -315.05493 252.84704 252.84704 429148.48 429148.48 26.612018 26.612018 61000 -184.48024 -184.48024 -312.74166 -312.74166 248.1304 248.1304 431519.15 431519.15 5.4499748 5.4499748 Loop time of 26.4311 on 1 procs for 1000 steps with 4000 atoms Performance: 3.269 ns/day, 7.342 hours/ns, 37.834 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.914 | 25.914 | 25.914 | 0.0 | 98.04 Neigh | 0.17633 | 0.17633 | 0.17633 | 0.0 | 0.67 Comm | 0.078062 | 0.078062 | 0.078062 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2361 | 0.2361 | 0.2361 | 0.0 | 0.89 Other | | 0.02678 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8884 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889244 ave 889244 max 889244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889244 Ave neighs/atom = 222.311 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.075332363612, Press = 0.403645387219983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -184.48024 -184.48024 -312.74166 -312.74166 248.1304 248.1304 431519.15 431519.15 5.4499748 5.4499748 62000 -186.4286 -186.4286 -317.27214 -317.27214 253.1257 253.1257 426594.39 426594.39 20.22051 20.22051 Loop time of 26.0393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.318 ns/day, 7.233 hours/ns, 38.404 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.484 | 25.484 | 25.484 | 0.0 | 97.87 Neigh | 0.21782 | 0.21782 | 0.21782 | 0.0 | 0.84 Comm | 0.07832 | 0.07832 | 0.07832 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23294 | 0.23294 | 0.23294 | 0.0 | 0.89 Other | | 0.02616 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899138 ave 899138 max 899138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899138 Ave neighs/atom = 224.785 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.073953247336, Press = 0.392269228981364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -186.4286 -186.4286 -317.27214 -317.27214 253.1257 253.1257 426594.39 426594.39 20.22051 20.22051 63000 -182.59275 -182.59275 -313.17231 -313.17231 252.61501 252.61501 433734.54 433734.54 -40.478642 -40.478642 Loop time of 26.8419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.219 ns/day, 7.456 hours/ns, 37.255 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.331 | 26.331 | 26.331 | 0.0 | 98.10 Neigh | 0.16858 | 0.16858 | 0.16858 | 0.0 | 0.63 Comm | 0.079326 | 0.079326 | 0.079326 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.236 | 0.236 | 0.236 | 0.0 | 0.88 Other | | 0.02701 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8887 ave 8887 max 8887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 886622 ave 886622 max 886622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886622 Ave neighs/atom = 221.655 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.071285109141, Press = 0.363923079674074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -182.59275 -182.59275 -313.17231 -313.17231 252.61501 252.61501 433734.54 433734.54 -40.478642 -40.478642 64000 -175.00788 -175.00788 -306.47298 -306.47298 254.32814 254.32814 440041.45 440041.45 7.0210169 7.0210169 Loop time of 26.1857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.274 hours/ns, 38.189 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.638 | 25.638 | 25.638 | 0.0 | 97.91 Neigh | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.77 Comm | 0.082919 | 0.082919 | 0.082919 | 0.0 | 0.32 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.23613 | 0.23613 | 0.23613 | 0.0 | 0.90 Other | | 0.02655 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953 ave 8953 max 8953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870268 ave 870268 max 870268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870268 Ave neighs/atom = 217.567 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.067811075992, Press = 0.359463314249451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -175.00788 -175.00788 -306.47298 -306.47298 254.32814 254.32814 440041.45 440041.45 7.0210169 7.0210169 65000 -178.24001 -178.24001 -309.23061 -309.23061 253.41021 253.41021 437409.99 437409.99 -0.9542822 -0.9542822 Loop time of 26.7007 on 1 procs for 1000 steps with 4000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.452 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.138 | 26.138 | 26.138 | 0.0 | 97.89 Neigh | 0.21095 | 0.21095 | 0.21095 | 0.0 | 0.79 Comm | 0.084885 | 0.084885 | 0.084885 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23661 | 0.23661 | 0.23661 | 0.0 | 0.89 Other | | 0.03037 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8968 ave 8968 max 8968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 875218 ave 875218 max 875218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875218 Ave neighs/atom = 218.804 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.056791626169, Press = 0.282357162581007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -178.24001 -178.24001 -309.23061 -309.23061 253.41021 253.41021 437409.99 437409.99 -0.9542822 -0.9542822 66000 -185.12393 -185.12393 -317.81824 -317.81824 256.70614 256.70614 427466.44 427466.44 2.3685675 2.3685675 Loop time of 26.3239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.282 ns/day, 7.312 hours/ns, 37.988 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.763 | 25.763 | 25.763 | 0.0 | 97.87 Neigh | 0.21777 | 0.21777 | 0.21777 | 0.0 | 0.83 Comm | 0.080546 | 0.080546 | 0.080546 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23561 | 0.23561 | 0.23561 | 0.0 | 0.90 Other | | 0.02654 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9012 ave 9012 max 9012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894996 ave 894996 max 894996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894996 Ave neighs/atom = 223.749 Neighbor list builds = 6 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 424924.110182355 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0