# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.226186460256581*${_u_distance} variable latticeconst_converted equal 4.226186460256581*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000775099 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ne__MO_966254629593_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75482.4456404676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75482.4456404676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75482.4456404676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 56.240762 56.240762 -105.63002 -105.63002 313.15 313.15 75482.446 75482.446 2290.559 2290.559 1000 142.48333 142.48333 -20.604048 -20.604048 315.50359 315.50359 111794.35 111794.35 4622.2358 4622.2358 Loop time of 219.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.880 hours/ns, 4.563 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.04 | 214.04 | 214.04 | 0.0 | 97.66 Neigh | 4.4672 | 4.4672 | 4.4672 | 0.0 | 2.04 Comm | 0.24631 | 0.24631 | 0.24631 | 0.0 | 0.11 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.34671 | 0.34671 | 0.34671 | 0.0 | 0.16 Other | | 0.06969 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17469 ave 17469 max 17469 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: 3.52229e+06 ave 3.52229e+06 max 3.52229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3522292 Ave neighs/atom = 880.573 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 142.48333 142.48333 -20.604048 -20.604048 315.50359 315.50359 111794.35 111794.35 4622.2358 4622.2358 2000 141.07066 141.07066 -21.142587 -21.142587 313.81252 313.81252 152011.46 152011.46 2311.4324 2311.4324 Loop time of 144.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.190 hours/ns, 6.912 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.48 | 140.48 | 140.48 | 0.0 | 97.09 Neigh | 3.5128 | 3.5128 | 3.5128 | 0.0 | 2.43 Comm | 0.251 | 0.251 | 0.251 | 0.0 | 0.17 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.3907 | 0.3907 | 0.3907 | 0.0 | 0.27 Other | | 0.05008 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14963 ave 14963 max 14963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5892e+06 ave 2.5892e+06 max 2.5892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2589202 Ave neighs/atom = 647.301 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 141.07066 141.07066 -21.142587 -21.142587 313.81252 313.81252 152011.46 152011.46 2311.4324 2311.4324 3000 143.05645 143.05645 -17.871969 -17.871969 311.32694 311.32694 194954.7 194954.7 1474.736 1474.736 Loop time of 107.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.755 hours/ns, 9.336 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.54 | 103.54 | 103.54 | 0.0 | 96.66 Neigh | 2.899 | 2.899 | 2.899 | 0.0 | 2.71 Comm | 0.22854 | 0.22854 | 0.22854 | 0.0 | 0.21 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.41197 | 0.41197 | 0.41197 | 0.0 | 0.38 Other | | 0.03307 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.00427e+06 ave 2.00427e+06 max 2.00427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2004268 Ave neighs/atom = 501.067 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 143.05645 143.05645 -17.871969 -17.871969 311.32694 311.32694 194954.7 194954.7 1474.736 1474.736 4000 147.13909 147.13909 -14.546895 -14.546895 312.7925 312.7925 243537.07 243537.07 1072.8807 1072.8807 Loop time of 101.535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.204 hours/ns, 9.849 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.962 | 97.962 | 97.962 | 0.0 | 96.48 Neigh | 2.8679 | 2.8679 | 2.8679 | 0.0 | 2.82 Comm | 0.24778 | 0.24778 | 0.24778 | 0.0 | 0.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.40906 | 0.40906 | 0.40906 | 0.0 | 0.40 Other | | 0.04787 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11750 ave 11750 max 11750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.60172e+06 ave 1.60172e+06 max 1.60172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1601722 Ave neighs/atom = 400.43 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 147.13909 147.13909 -14.546895 -14.546895 312.7925 312.7925 243537.07 243537.07 1072.8807 1072.8807 5000 149.36338 149.36338 -13.501694 -13.501694 315.07354 315.07354 299938.28 299938.28 760.85031 760.85031 Loop time of 84.4525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.459 hours/ns, 11.841 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.412 | 81.412 | 81.412 | 0.0 | 96.40 Neigh | 2.3442 | 2.3442 | 2.3442 | 0.0 | 2.78 Comm | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.47343 | 0.47343 | 0.47343 | 0.0 | 0.56 Other | | 0.0563 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.30191e+06 ave 1.30191e+06 max 1.30191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1301912 Ave neighs/atom = 325.478 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.424577023498, Press = 779.292478420262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 149.36338 149.36338 -13.501694 -13.501694 315.07354 315.07354 299938.28 299938.28 760.85031 760.85031 6000 151.61223 151.61223 -10.581059 -10.581059 313.77392 313.77392 365263.6 365263.6 598.70773 598.70773 Loop time of 49.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.846 hours/ns, 20.062 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.942 | 47.942 | 47.942 | 0.0 | 96.18 Neigh | 1.4487 | 1.4487 | 1.4487 | 0.0 | 2.91 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30027 | 0.30027 | 0.30027 | 0.0 | 0.60 Other | | 0.0286 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9690 ave 9690 max 9690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07303e+06 ave 1.07303e+06 max 1.07303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1073026 Ave neighs/atom = 268.257 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254787301804, Press = 690.274472002351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 151.61223 151.61223 -10.581059 -10.581059 313.77392 313.77392 365263.6 365263.6 598.70773 598.70773 7000 153.06287 153.06287 -9.4407664 -9.4407664 314.37431 314.37431 441653.49 441653.49 460.75978 460.75978 Loop time of 41.3729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.088 ns/day, 11.492 hours/ns, 24.170 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.784 | 39.784 | 39.784 | 0.0 | 96.16 Neigh | 1.0901 | 1.0901 | 1.0901 | 0.0 | 2.63 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 0.33 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33296 | 0.33296 | 0.33296 | 0.0 | 0.80 Other | | 0.02807 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8963 ave 8963 max 8963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 885270 ave 885270 max 885270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 885270 Ave neighs/atom = 221.317 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.145390925995, Press = 615.364666974023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 153.06287 153.06287 -9.4407664 -9.4407664 314.37431 314.37431 441653.49 441653.49 460.75978 460.75978 8000 154.62349 154.62349 -7.1727406 -7.1727406 313.00578 313.00578 530528.96 530528.96 384.81376 384.81376 Loop time of 40.8809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.356 hours/ns, 24.461 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.101 | 39.101 | 39.101 | 0.0 | 95.65 Neigh | 1.1637 | 1.1637 | 1.1637 | 0.0 | 2.85 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41945 | 0.41945 | 0.41945 | 0.0 | 1.03 Other | | 0.03154 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8198 ave 8198 max 8198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 740666 ave 740666 max 740666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740666 Ave neighs/atom = 185.167 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.152518904315, Press = 552.87235412175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 154.62349 154.62349 -7.1727406 -7.1727406 313.00578 313.00578 530528.96 530528.96 384.81376 384.81376 9000 154.43829 154.43829 -6.5865174 -6.5865174 311.51341 311.51341 635519.68 635519.68 302.61904 302.61904 Loop time of 35.8327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.954 hours/ns, 27.908 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.349 | 34.349 | 34.349 | 0.0 | 95.86 Neigh | 0.90584 | 0.90584 | 0.90584 | 0.0 | 2.53 Comm | 0.14048 | 0.14048 | 0.14048 | 0.0 | 0.39 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.3658 | 0.3658 | 0.3658 | 0.0 | 1.02 Other | | 0.07145 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619986 ave 619986 max 619986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619986 Ave neighs/atom = 154.996 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.311445516529, Press = 502.046561735882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 154.43829 154.43829 -6.5865174 -6.5865174 311.51341 311.51341 635519.68 635519.68 302.61904 302.61904 10000 156.01583 156.01583 -5.7643431 -5.7643431 312.97471 312.97471 757387.95 757387.95 247.05971 247.05971 Loop time of 25.5629 on 1 procs for 1000 steps with 4000 atoms Performance: 3.380 ns/day, 7.101 hours/ns, 39.119 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.272 | 24.272 | 24.272 | 0.0 | 94.95 Neigh | 0.71276 | 0.71276 | 0.71276 | 0.0 | 2.79 Comm | 0.14059 | 0.14059 | 0.14059 | 0.0 | 0.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41128 | 0.41128 | 0.41128 | 0.0 | 1.61 Other | | 0.0262 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6855 ave 6855 max 6855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517080 ave 517080 max 517080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517080 Ave neighs/atom = 129.27 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.188893210354, Press = 457.935706693006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 156.01583 156.01583 -5.7643431 -5.7643431 312.97471 312.97471 757387.95 757387.95 247.05971 247.05971 11000 156.64439 156.64439 -4.5885741 -4.5885741 311.9161 311.9161 900460.07 900460.07 209.67617 209.67617 Loop time of 20.0463 on 1 procs for 1000 steps with 4000 atoms Performance: 4.310 ns/day, 5.568 hours/ns, 49.884 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.911 | 18.911 | 18.911 | 0.0 | 94.34 Neigh | 0.67508 | 0.67508 | 0.67508 | 0.0 | 3.37 Comm | 0.075358 | 0.075358 | 0.075358 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33287 | 0.33287 | 0.33287 | 0.0 | 1.66 Other | | 0.05201 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6383 ave 6383 max 6383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433722 ave 433722 max 433722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433722 Ave neighs/atom = 108.43 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903474006972, Press = 420.389339234342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 156.64439 156.64439 -4.5885741 -4.5885741 311.9161 311.9161 900460.07 900460.07 209.67617 209.67617 12000 156.38391 156.38391 -3.8082601 -3.8082601 309.90262 309.90262 1067994.6 1067994.6 172.97034 172.97034 Loop time of 20.1028 on 1 procs for 1000 steps with 4000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.744 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.885 | 18.885 | 18.885 | 0.0 | 93.94 Neigh | 0.72103 | 0.72103 | 0.72103 | 0.0 | 3.59 Comm | 0.08455 | 0.08455 | 0.08455 | 0.0 | 0.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38738 | 0.38738 | 0.38738 | 0.0 | 1.93 Other | | 0.02505 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367872 ave 367872 max 367872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367872 Ave neighs/atom = 91.968 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.710019471275, Press = 387.858555551224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 156.38391 156.38391 -3.8082601 -3.8082601 309.90262 309.90262 1067994.6 1067994.6 172.97034 172.97034 13000 158.55711 158.55711 -3.112169 -3.112169 312.76019 312.76019 1264606.6 1264606.6 144.54522 144.54522 Loop time of 14.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 6.027 ns/day, 3.982 hours/ns, 69.752 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.355 | 13.355 | 13.355 | 0.0 | 93.15 Neigh | 0.54812 | 0.54812 | 0.54812 | 0.0 | 3.82 Comm | 0.07757 | 0.07757 | 0.07757 | 0.0 | 0.54 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.33077 | 0.33077 | 0.33077 | 0.0 | 2.31 Other | | 0.02489 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528 ave 5528 max 5528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308018 ave 308018 max 308018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308018 Ave neighs/atom = 77.0045 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.704611975992, Press = 359.481530855199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 158.55711 158.55711 -3.112169 -3.112169 312.76019 312.76019 1264606.6 1264606.6 144.54522 144.54522 14000 159.46633 159.46633 -2.7687921 -2.7687921 313.85484 313.85484 1495549.4 1495549.4 121.63785 121.63785 Loop time of 13.2536 on 1 procs for 1000 steps with 4000 atoms Performance: 6.519 ns/day, 3.682 hours/ns, 75.451 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.256 | 12.256 | 12.256 | 0.0 | 92.48 Neigh | 0.50422 | 0.50422 | 0.50422 | 0.0 | 3.80 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 0.85 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34244 | 0.34244 | 0.34244 | 0.0 | 2.58 Other | | 0.03733 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5212 ave 5212 max 5212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261538 ave 261538 max 261538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261538 Ave neighs/atom = 65.3845 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.720918628372, Press = 334.544398134487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 159.46633 159.46633 -2.7687921 -2.7687921 313.85484 313.85484 1495549.4 1495549.4 121.63785 121.63785 15000 159.6481 159.6481 -1.9933578 -1.9933578 312.70635 312.70635 1766347.5 1766347.5 102.91466 102.91466 Loop time of 10.8906 on 1 procs for 1000 steps with 4000 atoms Performance: 7.933 ns/day, 3.025 hours/ns, 91.823 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 92.35 Neigh | 0.46744 | 0.46744 | 0.46744 | 0.0 | 4.29 Comm | 0.056834 | 0.056834 | 0.056834 | 0.0 | 0.52 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27098 | 0.27098 | 0.27098 | 0.0 | 2.49 Other | | 0.03754 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221450 ave 221450 max 221450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221450 Ave neighs/atom = 55.3625 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.643137088201, Press = 312.430388754418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 159.6481 159.6481 -1.9933578 -1.9933578 312.70635 312.70635 1766347.5 1766347.5 102.91466 102.91466 16000 160.08564 160.08564 -1.7000223 -1.7000223 312.98533 312.98533 2082703.7 2082703.7 87.021456 87.021456 Loop time of 9.28094 on 1 procs for 1000 steps with 4000 atoms Performance: 9.309 ns/day, 2.578 hours/ns, 107.748 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4311 | 8.4311 | 8.4311 | 0.0 | 90.84 Neigh | 0.44599 | 0.44599 | 0.44599 | 0.0 | 4.81 Comm | 0.091867 | 0.091867 | 0.091867 | 0.0 | 0.99 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28806 | 0.28806 | 0.28806 | 0.0 | 3.10 Other | | 0.02382 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187934 ave 187934 max 187934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187934 Ave neighs/atom = 46.9835 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.577657199246, Press = 292.672017114762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 160.08564 160.08564 -1.7000223 -1.7000223 312.98533 312.98533 2082703.7 2082703.7 87.021456 87.021456 17000 162.69307 162.69307 -1.9119733 -1.9119733 318.43961 318.43961 2453782.5 2453782.5 72.905525 72.905525 Loop time of 8.66721 on 1 procs for 1000 steps with 4000 atoms Performance: 9.969 ns/day, 2.408 hours/ns, 115.377 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8312 | 7.8312 | 7.8312 | 0.0 | 90.35 Neigh | 0.4524 | 0.4524 | 0.4524 | 0.0 | 5.22 Comm | 0.064159 | 0.064159 | 0.064159 | 0.0 | 0.74 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29427 | 0.29427 | 0.29427 | 0.0 | 3.40 Other | | 0.02509 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159712 ave 159712 max 159712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159712 Ave neighs/atom = 39.928 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.595372441406, Press = 274.981944245013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 162.69307 162.69307 -1.9119733 -1.9119733 318.43961 318.43961 2453782.5 2453782.5 72.905525 72.905525 18000 161.74711 161.74711 -1.4486825 -1.4486825 315.71333 315.71333 2887718.2 2887718.2 61.6978 61.6978 Loop time of 8.07867 on 1 procs for 1000 steps with 4000 atoms Performance: 10.695 ns/day, 2.244 hours/ns, 123.783 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1415 | 7.1415 | 7.1415 | 0.0 | 88.40 Neigh | 0.43451 | 0.43451 | 0.43451 | 0.0 | 5.38 Comm | 0.071666 | 0.071666 | 0.071666 | 0.0 | 0.89 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.39836 | 0.39836 | 0.39836 | 0.0 | 4.93 Other | | 0.0326 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3927 ave 3927 max 3927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135938 ave 135938 max 135938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135938 Ave neighs/atom = 33.9845 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.592819350055, Press = 259.052685388172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.74711 161.74711 -1.4486825 -1.4486825 315.71333 315.71333 2887718.2 2887718.2 61.6978 61.6978 19000 159.89532 159.89532 -1.2921883 -1.2921883 311.82817 311.82817 3398275.4 3398275.4 51.550322 51.550322 Loop time of 9.12919 on 1 procs for 1000 steps with 4000 atoms Performance: 9.464 ns/day, 2.536 hours/ns, 109.539 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0609 | 8.0609 | 8.0609 | 0.0 | 88.30 Neigh | 0.50893 | 0.50893 | 0.50893 | 0.0 | 5.57 Comm | 0.077236 | 0.077236 | 0.077236 | 0.0 | 0.85 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.45896 | 0.45896 | 0.45896 | 0.0 | 5.03 Other | | 0.02312 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115254 ave 115254 max 115254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115254 Ave neighs/atom = 28.8135 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.598532592464, Press = 244.687852581627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 159.89532 159.89532 -1.2921883 -1.2921883 311.82817 311.82817 3398275.4 3398275.4 51.550322 51.550322 20000 162.70759 162.70759 -1.118342 -1.118342 316.93238 316.93238 3995580.7 3995580.7 44.423833 44.423833 Loop time of 5.37082 on 1 procs for 1000 steps with 4000 atoms Performance: 16.087 ns/day, 1.492 hours/ns, 186.191 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7362 | 4.7362 | 4.7362 | 0.0 | 88.18 Neigh | 0.26495 | 0.26495 | 0.26495 | 0.0 | 4.93 Comm | 0.052209 | 0.052209 | 0.052209 | 0.0 | 0.97 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29466 | 0.29466 | 0.29466 | 0.0 | 5.49 Other | | 0.02274 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98540 ave 98540 max 98540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98540 Ave neighs/atom = 24.635 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.640348816007, Press = 231.65300740568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 162.70759 162.70759 -1.118342 -1.118342 316.93238 316.93238 3995580.7 3995580.7 44.423833 44.423833 21000 163.00231 163.00231 -0.7657527 -0.7657527 316.82042 316.82042 4692927 4692927 37.837587 37.837587 Loop time of 4.56572 on 1 procs for 1000 steps with 4000 atoms Performance: 18.924 ns/day, 1.268 hours/ns, 219.024 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8109 | 3.8109 | 3.8109 | 0.0 | 83.47 Neigh | 0.32547 | 0.32547 | 0.32547 | 0.0 | 7.13 Comm | 0.039056 | 0.039056 | 0.039056 | 0.0 | 0.86 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.35494 | 0.35494 | 0.35494 | 0.0 | 7.77 Other | | 0.03531 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83258 ave 83258 max 83258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83258 Ave neighs/atom = 20.8145 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.656659273188, Press = 219.774972471412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 163.00231 163.00231 -0.7657527 -0.7657527 316.82042 316.82042 4692927 4692927 37.837587 37.837587 22000 159.96105 159.96105 -0.59892968 -0.59892968 310.61416 310.61416 5511803.2 5511803.2 31.71025 31.71025 Loop time of 4.61475 on 1 procs for 1000 steps with 4000 atoms Performance: 18.723 ns/day, 1.282 hours/ns, 216.696 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8938 | 3.8938 | 3.8938 | 0.0 | 84.38 Neigh | 0.33536 | 0.33536 | 0.33536 | 0.0 | 7.27 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 0.80 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32747 | 0.32747 | 0.32747 | 0.0 | 7.10 Other | | 0.02126 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 17.7545 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.624789569803, Press = 208.939843385866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 159.96105 159.96105 -0.59892968 -0.59892968 310.61416 310.61416 5511803.2 5511803.2 31.71025 31.71025 23000 160.0063 160.0063 -0.76561851 -0.76561851 311.02417 311.02417 6465435.1 6465435.1 26.679602 26.679602 Loop time of 4.28254 on 1 procs for 1000 steps with 4000 atoms Performance: 20.175 ns/day, 1.190 hours/ns, 233.506 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5413 | 3.5413 | 3.5413 | 0.0 | 82.69 Neigh | 0.30539 | 0.30539 | 0.30539 | 0.0 | 7.13 Comm | 0.035883 | 0.035883 | 0.035883 | 0.0 | 0.84 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37842 | 0.37842 | 0.37842 | 0.0 | 8.84 Other | | 0.0215 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2761 ave 2761 max 2761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60710 ave 60710 max 60710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60710 Ave neighs/atom = 15.1775 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.567128005597, Press = 199.004825373929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 160.0063 160.0063 -0.76561851 -0.76561851 311.02417 311.02417 6465435.1 6465435.1 26.679602 26.679602 24000 160.24739 160.24739 -0.46367847 -0.46367847 310.90647 310.90647 7582814.4 7582814.4 22.955227 22.955227 Loop time of 3.48235 on 1 procs for 1000 steps with 4000 atoms Performance: 24.811 ns/day, 0.967 hours/ns, 287.162 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8764 | 2.8764 | 2.8764 | 0.0 | 82.60 Neigh | 0.24306 | 0.24306 | 0.24306 | 0.0 | 6.98 Comm | 0.046258 | 0.046258 | 0.046258 | 0.0 | 1.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29504 | 0.29504 | 0.29504 | 0.0 | 8.47 Other | | 0.02157 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51204 ave 51204 max 51204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51204 Ave neighs/atom = 12.801 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.5159296587, Press = 189.887287767024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 160.24739 160.24739 -0.46367847 -0.46367847 310.90647 310.90647 7582814.4 7582814.4 22.955227 22.955227 25000 160.16056 160.16056 -0.57555972 -0.57555972 310.95492 310.95492 8891372.2 8891372.2 19.356826 19.356826 Loop time of 3.71104 on 1 procs for 1000 steps with 4000 atoms Performance: 23.282 ns/day, 1.031 hours/ns, 269.466 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9679 | 2.9679 | 2.9679 | 0.0 | 79.98 Neigh | 0.29709 | 0.29709 | 0.29709 | 0.0 | 8.01 Comm | 0.031864 | 0.031864 | 0.031864 | 0.0 | 0.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.39275 | 0.39275 | 0.39275 | 0.0 | 10.58 Other | | 0.02137 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2391 ave 2391 max 2391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43800 ave 43800 max 43800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43800 Ave neighs/atom = 10.95 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.472506875939, Press = 181.495039380085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.21 | 26.21 | 26.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 160.16056 160.16056 -0.57555972 -0.57555972 310.95492 310.95492 8891372.2 8891372.2 19.356826 19.356826 26000 165.72973 165.72973 -0.32944469 -0.32944469 321.25273 321.25273 10420487 10420487 17.151746 17.151746 Loop time of 3.35849 on 1 procs for 1000 steps with 4000 atoms Performance: 25.726 ns/day, 0.933 hours/ns, 297.753 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6904 | 2.6904 | 2.6904 | 0.0 | 80.11 Neigh | 0.23093 | 0.23093 | 0.23093 | 0.0 | 6.88 Comm | 0.044078 | 0.044078 | 0.044078 | 0.0 | 1.31 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37239 | 0.37239 | 0.37239 | 0.0 | 11.09 Other | | 0.02063 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2288 ave 2288 max 2288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 9.313 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.487888699104, Press = 173.750036751313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 165.72973 165.72973 -0.32944469 -0.32944469 321.25273 321.25273 10420487 10420487 17.151746 17.151746 27000 163.00199 163.00199 -0.38276102 -0.38276102 316.07889 316.07889 12216275 12216275 14.351246 14.351246 Loop time of 4.08177 on 1 procs for 1000 steps with 4000 atoms Performance: 21.167 ns/day, 1.134 hours/ns, 244.992 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2545 | 3.2545 | 3.2545 | 0.0 | 79.73 Neigh | 0.26931 | 0.26931 | 0.26931 | 0.0 | 6.60 Comm | 0.037049 | 0.037049 | 0.037049 | 0.0 | 0.91 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4999 | 0.4999 | 0.4999 | 0.0 | 12.25 Other | | 0.02094 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31794 ave 31794 max 31794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31794 Ave neighs/atom = 7.9485 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.55600175314, Press = 166.588661216858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 163.00199 163.00199 -0.38276102 -0.38276102 316.07889 316.07889 12216275 12216275 14.351246 14.351246 28000 159.77213 159.77213 -0.30807184 -0.30807184 309.68601 309.68601 14307306 14307306 11.995218 11.995218 Loop time of 2.34071 on 1 procs for 1000 steps with 4000 atoms Performance: 36.912 ns/day, 0.650 hours/ns, 427.221 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8079 | 1.8079 | 1.8079 | 0.0 | 77.24 Neigh | 0.17174 | 0.17174 | 0.17174 | 0.0 | 7.34 Comm | 0.039752 | 0.039752 | 0.039752 | 0.0 | 1.70 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30104 | 0.30104 | 0.30104 | 0.0 | 12.86 Other | | 0.02022 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1987 ave 1987 max 1987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27056 ave 27056 max 27056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27056 Ave neighs/atom = 6.764 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.567583722892, Press = 159.945412513552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 159.77213 159.77213 -0.30807184 -0.30807184 309.68601 309.68601 14307306 14307306 11.995218 11.995218 29000 161.91551 161.91551 -0.17282326 -0.17282326 313.57087 313.57087 16752755 16752755 10.439927 10.439927 Loop time of 2.79091 on 1 procs for 1000 steps with 4000 atoms Performance: 30.958 ns/day, 0.775 hours/ns, 358.306 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1779 | 2.1779 | 2.1779 | 0.0 | 78.04 Neigh | 0.1876 | 0.1876 | 0.1876 | 0.0 | 6.72 Comm | 0.044235 | 0.044235 | 0.044235 | 0.0 | 1.58 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34319 | 0.34319 | 0.34319 | 0.0 | 12.30 Other | | 0.03794 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1871 ave 1871 max 1871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23362 ave 23362 max 23362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23362 Ave neighs/atom = 5.8405 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.598037866844, Press = 153.774680527806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 161.91551 161.91551 -0.17282326 -0.17282326 313.57087 313.57087 16752755 16752755 10.439927 10.439927 30000 162.7192 162.7192 -0.29593722 -0.29593722 315.36384 315.36384 19605174 19605174 8.8747892 8.8747892 Loop time of 2.17551 on 1 procs for 1000 steps with 4000 atoms Performance: 39.715 ns/day, 0.604 hours/ns, 459.662 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5583 | 1.5583 | 1.5583 | 0.0 | 71.63 Neigh | 0.13908 | 0.13908 | 0.13908 | 0.0 | 6.39 Comm | 0.041983 | 0.041983 | 0.041983 | 0.0 | 1.93 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41304 | 0.41304 | 0.41304 | 0.0 | 18.99 Other | | 0.02309 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1780 ave 1780 max 1780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19978 ave 19978 max 19978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19978 Ave neighs/atom = 4.9945 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.592094946606, Press = 148.028919747948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 162.7192 162.7192 -0.29593722 -0.29593722 315.36384 315.36384 19605174 19605174 8.8747892 8.8747892 31000 163.23986 163.23986 -0.21401436 -0.21401436 316.2126 316.2126 22943152 22943152 7.6220522 7.6220522 Loop time of 1.87345 on 1 procs for 1000 steps with 4000 atoms Performance: 46.118 ns/day, 0.520 hours/ns, 533.775 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3876 | 1.3876 | 1.3876 | 0.0 | 74.07 Neigh | 0.1364 | 0.1364 | 0.1364 | 0.0 | 7.28 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 1.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30321 | 0.30321 | 0.30321 | 0.0 | 16.18 Other | | 0.02048 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1686 ave 1686 max 1686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17116 ave 17116 max 17116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17116 Ave neighs/atom = 4.279 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.613554324774, Press = 142.670938909552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 163.23986 163.23986 -0.21401436 -0.21401436 316.2126 316.2126 22943152 22943152 7.6220522 7.6220522 32000 160.34152 160.34152 -0.16009863 -0.16009863 310.50127 310.50127 26838391 26838391 6.3963374 6.3963374 Loop time of 1.57251 on 1 procs for 1000 steps with 4000 atoms Performance: 54.944 ns/day, 0.437 hours/ns, 635.926 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1096 | 1.1096 | 1.1096 | 0.0 | 70.57 Neigh | 0.1533 | 0.1533 | 0.1533 | 0.0 | 9.75 Comm | 0.024282 | 0.024282 | 0.024282 | 0.0 | 1.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25252 | 0.25252 | 0.25252 | 0.0 | 16.06 Other | | 0.03272 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1610 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 3.666 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.634816425627, Press = 137.663927241211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 160.34152 160.34152 -0.16009863 -0.16009863 310.50127 310.50127 26838391 26838391 6.3963374 6.3963374 33000 161.9702 161.9702 -0.18692002 -0.18692002 313.70395 313.70395 31390766 31390766 5.5138528 5.5138528 Loop time of 1.70236 on 1 procs for 1000 steps with 4000 atoms Performance: 50.753 ns/day, 0.473 hours/ns, 587.419 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1214 | 1.1214 | 1.1214 | 0.0 | 65.87 Neigh | 0.1407 | 0.1407 | 0.1407 | 0.0 | 8.26 Comm | 0.025812 | 0.025812 | 0.025812 | 0.0 | 1.52 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.38957 | 0.38957 | 0.38957 | 0.0 | 22.88 Other | | 0.02482 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1501 ave 1501 max 1501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12728 ave 12728 max 12728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12728 Ave neighs/atom = 3.182 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.662506251615, Press = 132.977663280853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.38 | 26.38 | 26.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 161.9702 161.9702 -0.18692002 -0.18692002 313.70395 313.70395 31390766 31390766 5.5138528 5.5138528 34000 158.91706 158.91706 -0.11540474 -0.11540474 307.65909 307.65909 36707696 36707696 4.6341719 4.6341719 Loop time of 1.49141 on 1 procs for 1000 steps with 4000 atoms Performance: 57.932 ns/day, 0.414 hours/ns, 670.507 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98931 | 0.98931 | 0.98931 | 0.0 | 66.33 Neigh | 0.13082 | 0.13082 | 0.13082 | 0.0 | 8.77 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 1.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.3303 | 0.3303 | 0.3303 | 0.0 | 22.15 Other | | 0.01866 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1409 ave 1409 max 1409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10828 ave 10828 max 10828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10828 Ave neighs/atom = 2.707 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.682997722873, Press = 128.583465063731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.4 | 26.4 | 26.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 158.91706 158.91706 -0.11540474 -0.11540474 307.65909 307.65909 36707696 36707696 4.6341719 4.6341719 35000 162.0622 162.0622 -0.088935109 -0.088935109 313.69237 313.69237 42881762 42881762 4.0460043 4.0460043 Loop time of 2.40996 on 1 procs for 1000 steps with 4000 atoms Performance: 35.851 ns/day, 0.669 hours/ns, 414.945 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6375 | 1.6375 | 1.6375 | 0.0 | 67.95 Neigh | 0.23866 | 0.23866 | 0.23866 | 0.0 | 9.90 Comm | 0.067586 | 0.067586 | 0.067586 | 0.0 | 2.80 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.4474 | 0.4474 | 0.4474 | 0.0 | 18.56 Other | | 0.01877 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9154 ave 9154 max 9154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9154 Ave neighs/atom = 2.2885 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647085982996, Press = 124.456090866824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 162.0622 162.0622 -0.088935109 -0.088935109 313.69237 313.69237 42881762 42881762 4.0460043 4.0460043 36000 162.24612 162.24612 -0.12836356 -0.12836356 314.12445 314.12445 50112798 50112798 3.4627487 3.4627487 Loop time of 1.36966 on 1 procs for 1000 steps with 4000 atoms Performance: 63.081 ns/day, 0.380 hours/ns, 730.108 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87098 | 0.87098 | 0.87098 | 0.0 | 63.59 Neigh | 0.17452 | 0.17452 | 0.17452 | 0.0 | 12.74 Comm | 0.02175 | 0.02175 | 0.02175 | 0.0 | 1.59 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28425 | 0.28425 | 0.28425 | 0.0 | 20.75 Other | | 0.01812 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1278 ave 1278 max 1278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7752 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7752 Ave neighs/atom = 1.938 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647358215705, Press = 120.574363760444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.49 | 26.49 | 26.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 162.24612 162.24612 -0.12836356 -0.12836356 314.12445 314.12445 50112798 50112798 3.4627487 3.4627487 37000 163.48706 163.48706 -0.095854284 -0.095854284 316.46224 316.46224 58556227 58556227 2.98493 2.98493 Loop time of 1.17226 on 1 procs for 1000 steps with 4000 atoms Performance: 73.704 ns/day, 0.326 hours/ns, 853.053 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73889 | 0.73889 | 0.73889 | 0.0 | 63.03 Neigh | 0.10302 | 0.10302 | 0.10302 | 0.0 | 8.79 Comm | 0.020027 | 0.020027 | 0.020027 | 0.0 | 1.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29213 | 0.29213 | 0.29213 | 0.0 | 24.92 Other | | 0.01814 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1216 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6694 ave 6694 max 6694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6694 Ave neighs/atom = 1.6735 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.667746725396, Press = 116.917864017888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 163.48706 163.48706 -0.095854284 -0.095854284 316.46224 316.46224 58556227 58556227 2.98493 2.98493 38000 164.16762 164.16762 -0.091042836 -0.091042836 317.76952 317.76952 68369151 68369151 2.5675591 2.5675591 Loop time of 1.03901 on 1 procs for 1000 steps with 4000 atoms Performance: 83.156 ns/day, 0.289 hours/ns, 962.452 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64608 | 0.64608 | 0.64608 | 0.0 | 62.18 Neigh | 0.096297 | 0.096297 | 0.096297 | 0.0 | 9.27 Comm | 0.032048 | 0.032048 | 0.032048 | 0.0 | 3.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.24703 | 0.24703 | 0.24703 | 0.0 | 23.78 Other | | 0.0175 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1155 ave 1155 max 1155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5800 Ave neighs/atom = 1.45 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.643094337667, Press = 113.467909145714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 164.16762 164.16762 -0.091042836 -0.091042836 317.76952 317.76952 68369151 68369151 2.5675591 2.5675591 39000 162.76993 162.76993 -0.060982359 -0.060982359 315.00744 315.00744 79842632 79842632 2.1800625 2.1800625 Loop time of 1.04165 on 1 procs for 1000 steps with 4000 atoms Performance: 82.945 ns/day, 0.289 hours/ns, 960.014 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65161 | 0.65161 | 0.65161 | 0.0 | 62.56 Neigh | 0.09668 | 0.09668 | 0.09668 | 0.0 | 9.28 Comm | 0.019283 | 0.019283 | 0.019283 | 0.0 | 1.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.25601 | 0.25601 | 0.25601 | 0.0 | 24.58 Other | | 0.01799 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1090 ave 1090 max 1090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4928 ave 4928 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4928 Ave neighs/atom = 1.232 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 79842632.2796689 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:17:01