# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.24405661970377*${_u_distance} variable latticeconst_converted equal 4.24405661970377*1 lattice fcc ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000835896 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 76444.0182483146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 76444.0182483146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 76444.0182483146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.242 | 6.242 | 6.242 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 76.551729 76.551729 -95.657278 -95.657278 333.15 333.15 76444.018 76444.018 2406.1985 2406.1985 1000 161.65456 161.65456 -11.372458 -11.372458 334.73249 334.73249 113297.31 113297.31 4861.6328 4861.6328 Loop time of 20.485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.816 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.424 | 19.424 | 19.424 | 0.0 | 94.82 Neigh | 0.63484 | 0.63484 | 0.63484 | 0.0 | 3.10 Comm | 0.09544 | 0.09544 | 0.09544 | 0.0 | 0.47 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.30479 | 0.30479 | 0.30479 | 0.0 | 1.49 Other | | 0.02628 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6858 ave 6858 max 6858 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: 498790 ave 498790 max 498790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498790 Ave neighs/atom = 124.698 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 161.65456 161.65456 -11.372458 -11.372458 334.73249 334.73249 113297.31 113297.31 4861.6328 4861.6328 2000 158.09925 158.09925 -14.380532 -14.380532 333.67384 333.67384 154430.32 154430.32 2472.1373 2472.1373 Loop time of 18.4244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.276 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.188 | 17.188 | 17.188 | 0.0 | 93.29 Neigh | 0.71136 | 0.71136 | 0.71136 | 0.0 | 3.86 Comm | 0.092902 | 0.092902 | 0.092902 | 0.0 | 0.50 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.39474 | 0.39474 | 0.39474 | 0.0 | 2.14 Other | | 0.03758 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5990 ave 5990 max 5990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365420 ave 365420 max 365420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365420 Ave neighs/atom = 91.355 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 158.09925 158.09925 -14.380532 -14.380532 333.67384 333.67384 154430.32 154430.32 2472.1373 2472.1373 3000 158.7403 158.7403 -12.957355 -12.957355 332.16075 332.16075 198713.16 198713.16 1556.3924 1556.3924 Loop time of 12.4244 on 1 procs for 1000 steps with 4000 atoms Performance: 6.954 ns/day, 3.451 hours/ns, 80.487 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.445 | 11.445 | 11.445 | 0.0 | 92.12 Neigh | 0.54917 | 0.54917 | 0.54917 | 0.0 | 4.42 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.87 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.29801 | 0.29801 | 0.29801 | 0.0 | 2.40 Other | | 0.02469 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283952 ave 283952 max 283952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283952 Ave neighs/atom = 70.988 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 158.7403 158.7403 -12.957355 -12.957355 332.16075 332.16075 198713.16 198713.16 1556.3924 1556.3924 4000 160.16087 160.16087 -11.315791 -11.315791 331.73322 331.73322 249081.19 249081.19 1089.2583 1089.2583 Loop time of 10.834 on 1 procs for 1000 steps with 4000 atoms Performance: 7.975 ns/day, 3.009 hours/ns, 92.302 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.022 | 10.022 | 10.022 | 0.0 | 92.50 Neigh | 0.37117 | 0.37117 | 0.37117 | 0.0 | 3.43 Comm | 0.089976 | 0.089976 | 0.089976 | 0.0 | 0.83 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.32644 | 0.32644 | 0.32644 | 0.0 | 3.01 Other | | 0.02485 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225582 ave 225582 max 225582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225582 Ave neighs/atom = 56.3955 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 160.16087 160.16087 -11.315791 -11.315791 331.73322 331.73322 249081.19 249081.19 1089.2583 1089.2583 5000 164.44159 164.44159 -9.7445181 -9.7445181 336.97483 336.97483 307252.53 307252.53 812.18323 812.18323 Loop time of 11.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.346 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 89.99 Neigh | 0.57623 | 0.57623 | 0.57623 | 0.0 | 4.80 Comm | 0.13594 | 0.13594 | 0.13594 | 0.0 | 1.13 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.42869 | 0.42869 | 0.42869 | 0.0 | 3.57 Other | | 0.05994 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4397 ave 4397 max 4397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181550 ave 181550 max 181550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181550 Ave neighs/atom = 45.3875 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.537039050386, Press = 832.220910710148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 164.44159 164.44159 -9.7445181 -9.7445181 336.97483 336.97483 307252.53 307252.53 812.18323 812.18323 6000 163.09624 163.09624 -7.8708842 -7.8708842 330.7475 330.7475 374747.49 374747.49 626.09261 626.09261 Loop time of 7.29446 on 1 procs for 1000 steps with 4000 atoms Performance: 11.845 ns/day, 2.026 hours/ns, 137.090 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4587 | 6.4587 | 6.4587 | 0.0 | 88.54 Neigh | 0.34023 | 0.34023 | 0.34023 | 0.0 | 4.66 Comm | 0.047415 | 0.047415 | 0.047415 | 0.0 | 0.65 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42194 | 0.42194 | 0.42194 | 0.0 | 5.78 Other | | 0.02616 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148908 ave 148908 max 148908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148908 Ave neighs/atom = 37.227 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.348934276121, Press = 729.254746888273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 163.09624 163.09624 -7.8708842 -7.8708842 330.7475 330.7475 374747.49 374747.49 626.09261 626.09261 7000 165.09522 165.09522 -6.9589386 -6.9589386 332.85044 332.85044 453445.37 453445.37 484.79229 484.79229 Loop time of 6.42861 on 1 procs for 1000 steps with 4000 atoms Performance: 13.440 ns/day, 1.786 hours/ns, 155.555 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6214 | 5.6214 | 5.6214 | 0.0 | 87.44 Neigh | 0.34197 | 0.34197 | 0.34197 | 0.0 | 5.32 Comm | 0.066744 | 0.066744 | 0.066744 | 0.0 | 1.04 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3755 | 0.3755 | 0.3755 | 0.0 | 5.84 Other | | 0.02292 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122936 ave 122936 max 122936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122936 Ave neighs/atom = 30.734 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.102716345857, Press = 647.845787047046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 165.09522 165.09522 -6.9589386 -6.9589386 332.85044 332.85044 453445.37 453445.37 484.79229 484.79229 8000 167.14004 167.14004 -5.8549689 -5.8549689 334.67058 334.67058 545177.17 545177.17 393.2899 393.2899 Loop time of 5.66711 on 1 procs for 1000 steps with 4000 atoms Performance: 15.246 ns/day, 1.574 hours/ns, 176.457 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9003 | 4.9003 | 4.9003 | 0.0 | 86.47 Neigh | 0.31412 | 0.31412 | 0.31412 | 0.0 | 5.54 Comm | 0.055158 | 0.055158 | 0.055158 | 0.0 | 0.97 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36645 | 0.36645 | 0.36645 | 0.0 | 6.47 Other | | 0.03105 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3493 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102166 ave 102166 max 102166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102166 Ave neighs/atom = 25.5415 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204680774604, Press = 581.273464072184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 167.14004 167.14004 -5.8549689 -5.8549689 334.67058 334.67058 545177.17 545177.17 393.2899 393.2899 9000 167.88938 167.88938 -4.9070419 -4.9070419 334.2864 334.2864 652496.22 652496.22 321.29392 321.29392 Loop time of 6.12285 on 1 procs for 1000 steps with 4000 atoms Performance: 14.111 ns/day, 1.701 hours/ns, 163.323 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2823 | 5.2823 | 5.2823 | 0.0 | 86.27 Neigh | 0.33495 | 0.33495 | 0.33495 | 0.0 | 5.47 Comm | 0.053428 | 0.053428 | 0.053428 | 0.0 | 0.87 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.42914 | 0.42914 | 0.42914 | 0.0 | 7.01 Other | | 0.02299 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85674 ave 85674 max 85674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85674 Ave neighs/atom = 21.4185 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.242778492637, Press = 526.279711684154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 167.88938 167.88938 -4.9070419 -4.9070419 334.2864 334.2864 652496.22 652496.22 321.29392 321.29392 10000 168.59758 168.59758 -4.1339726 -4.1339726 334.16091 334.16091 778969.16 778969.16 263.45173 263.45173 Loop time of 3.78191 on 1 procs for 1000 steps with 4000 atoms Performance: 22.846 ns/day, 1.051 hours/ns, 264.417 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1934 | 3.1934 | 3.1934 | 0.0 | 84.44 Neigh | 0.22092 | 0.22092 | 0.22092 | 0.0 | 5.84 Comm | 0.04998 | 0.04998 | 0.04998 | 0.0 | 1.32 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.28283 | 0.28283 | 0.28283 | 0.0 | 7.48 Other | | 0.03471 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 17.8185 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280357071556, Press = 480.299772660645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 168.59758 168.59758 -4.1339726 -4.1339726 334.16091 334.16091 778969.16 778969.16 263.45173 263.45173 11000 167.69967 167.69967 -3.2694539 -3.2694539 330.75137 330.75137 926105.19 926105.19 215.91284 215.91284 Loop time of 3.75142 on 1 procs for 1000 steps with 4000 atoms Performance: 23.031 ns/day, 1.042 hours/ns, 266.566 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0526 | 3.0526 | 3.0526 | 0.0 | 81.37 Neigh | 0.22236 | 0.22236 | 0.22236 | 0.0 | 5.93 Comm | 0.049465 | 0.049465 | 0.049465 | 0.0 | 1.32 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.36292 | 0.36292 | 0.36292 | 0.0 | 9.67 Other | | 0.06404 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2805 ave 2805 max 2805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60212 ave 60212 max 60212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60212 Ave neighs/atom = 15.053 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94078301392, Press = 440.518918846433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 167.69967 167.69967 -3.2694539 -3.2694539 330.75137 330.75137 926105.19 926105.19 215.91284 215.91284 12000 167.54617 167.54617 -3.2179932 -3.2179932 330.35485 330.35485 1098592.3 1098592.3 176.52129 176.52129 Loop time of 2.981 on 1 procs for 1000 steps with 4000 atoms Performance: 28.984 ns/day, 0.828 hours/ns, 335.458 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3989 | 2.3989 | 2.3989 | 0.0 | 80.47 Neigh | 0.17898 | 0.17898 | 0.17898 | 0.0 | 6.00 Comm | 0.033354 | 0.033354 | 0.033354 | 0.0 | 1.12 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34905 | 0.34905 | 0.34905 | 0.0 | 11.71 Other | | 0.02072 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50290 ave 50290 max 50290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50290 Ave neighs/atom = 12.5725 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727149727696, Press = 406.180740150548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 167.54617 167.54617 -3.2179932 -3.2179932 330.35485 330.35485 1098592.3 1098592.3 176.52129 176.52129 13000 168.7579 168.7579 -1.9048947 -1.9048947 330.15875 330.15875 1300526 1300526 153.31236 153.31236 Loop time of 3.21145 on 1 procs for 1000 steps with 4000 atoms Performance: 26.904 ns/day, 0.892 hours/ns, 311.386 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5554 | 2.5554 | 2.5554 | 0.0 | 79.57 Neigh | 0.25805 | 0.25805 | 0.25805 | 0.0 | 8.04 Comm | 0.032215 | 0.032215 | 0.032215 | 0.0 | 1.00 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32335 | 0.32335 | 0.32335 | 0.0 | 10.07 Other | | 0.04239 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2430 ave 2430 max 2430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42928 ave 42928 max 42928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42928 Ave neighs/atom = 10.732 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.543279595505, Press = 376.240522297283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 168.7579 168.7579 -1.9048947 -1.9048947 330.15875 330.15875 1300526 1300526 153.31236 153.31236 14000 168.97858 168.97858 -1.6929833 -1.6929833 330.17571 330.17571 1537852.4 1537852.4 126.59648 126.59648 Loop time of 2.57551 on 1 procs for 1000 steps with 4000 atoms Performance: 33.547 ns/day, 0.715 hours/ns, 388.273 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0334 | 2.0334 | 2.0334 | 0.0 | 78.95 Neigh | 0.18201 | 0.18201 | 0.18201 | 0.0 | 7.07 Comm | 0.03108 | 0.03108 | 0.03108 | 0.0 | 1.21 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30755 | 0.30755 | 0.30755 | 0.0 | 11.94 Other | | 0.02143 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36236 ave 36236 max 36236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36236 Ave neighs/atom = 9.059 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.44114260412, Press = 349.985884869643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 168.97858 168.97858 -1.6929833 -1.6929833 330.17571 330.17571 1537852.4 1537852.4 126.59648 126.59648 15000 169.92846 169.92846 -1.6889556 -1.6889556 332.00553 332.00553 1816561.6 1816561.6 106.1447 106.1447 Loop time of 2.59678 on 1 procs for 1000 steps with 4000 atoms Performance: 33.272 ns/day, 0.721 hours/ns, 385.092 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0039 | 2.0039 | 2.0039 | 0.0 | 77.17 Neigh | 0.16257 | 0.16257 | 0.16257 | 0.0 | 6.26 Comm | 0.04228 | 0.04228 | 0.04228 | 0.0 | 1.63 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34046 | 0.34046 | 0.34046 | 0.0 | 13.11 Other | | 0.04747 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30802 ave 30802 max 30802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30802 Ave neighs/atom = 7.7005 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.461539956871, Press = 326.768360143429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.345 | 6.345 | 6.345 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 169.92846 169.92846 -1.6889556 -1.6889556 332.00553 332.00553 1816561.6 1816561.6 106.1447 106.1447 16000 169.9104 169.9104 -1.2445469 -1.2445469 331.11084 331.11084 2143129.6 2143129.6 89.256626 89.256626 Loop time of 2.00384 on 1 procs for 1000 steps with 4000 atoms Performance: 43.117 ns/day, 0.557 hours/ns, 499.042 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 74.85 Neigh | 0.13134 | 0.13134 | 0.13134 | 0.0 | 6.55 Comm | 0.051316 | 0.051316 | 0.051316 | 0.0 | 2.56 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30037 | 0.30037 | 0.30037 | 0.0 | 14.99 Other | | 0.02094 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2049 ave 2049 max 2049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26056 ave 26056 max 26056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26056 Ave neighs/atom = 6.514 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.495046136832, Press = 306.086368786647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 169.9104 169.9104 -1.2445469 -1.2445469 331.11084 331.11084 2143129.6 2143129.6 89.256626 89.256626 17000 170.68945 170.68945 -1.2657394 -1.2657394 332.65898 332.65898 2526464.9 2526464.9 74.949971 74.949971 Loop time of 2.06341 on 1 procs for 1000 steps with 4000 atoms Performance: 41.873 ns/day, 0.573 hours/ns, 484.636 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4758 | 1.4758 | 1.4758 | 0.0 | 71.52 Neigh | 0.13913 | 0.13913 | 0.13913 | 0.0 | 6.74 Comm | 0.039388 | 0.039388 | 0.039388 | 0.0 | 1.91 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.3888 | 0.3888 | 0.3888 | 0.0 | 18.84 Other | | 0.02026 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1875 ave 1875 max 1875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22080 ave 22080 max 22080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22080 Ave neighs/atom = 5.52 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.49663532077, Press = 287.566793407153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.381 | 6.381 | 6.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 170.68945 170.68945 -1.2657394 -1.2657394 332.65898 332.65898 2526464.9 2526464.9 74.949971 74.949971 18000 171.08833 171.08833 -1.0499928 -1.0499928 333.01325 333.01325 2975111.2 2975111.2 63.739079 63.739079 Loop time of 1.80987 on 1 procs for 1000 steps with 4000 atoms Performance: 47.738 ns/day, 0.503 hours/ns, 552.527 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 70.01 Neigh | 0.12187 | 0.12187 | 0.12187 | 0.0 | 6.73 Comm | 0.036186 | 0.036186 | 0.036186 | 0.0 | 2.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36491 | 0.36491 | 0.36491 | 0.0 | 20.16 Other | | 0.01973 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18682 ave 18682 max 18682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18682 Ave neighs/atom = 4.6705 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.512655829338, Press = 270.893523050694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 171.08833 171.08833 -1.0499928 -1.0499928 333.01325 333.01325 2975111.2 2975111.2 63.739079 63.739079 19000 171.47892 171.47892 -0.72253323 -0.72253323 333.13539 333.13539 3503183.5 3503183.5 54.093499 54.093499 Loop time of 1.65277 on 1 procs for 1000 steps with 4000 atoms Performance: 52.276 ns/day, 0.459 hours/ns, 605.044 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 72.86 Neigh | 0.090302 | 0.090302 | 0.090302 | 0.0 | 5.46 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 2.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30135 | 0.30135 | 0.30135 | 0.0 | 18.23 Other | | 0.02122 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1582 ave 1582 max 1582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16036 ave 16036 max 16036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16036 Ave neighs/atom = 4.009 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.666149961886, Press = 255.855595239577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 171.47892 171.47892 -0.72253323 -0.72253323 333.13539 333.13539 3503183.5 3503183.5 54.093499 54.093499 20000 173.0009 173.0009 -0.71643467 -0.71643467 336.06797 336.06797 4120011.3 4120011.3 46.163064 46.163064 Loop time of 1.79169 on 1 procs for 1000 steps with 4000 atoms Performance: 48.223 ns/day, 0.498 hours/ns, 558.133 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 71.02 Neigh | 0.1173 | 0.1173 | 0.1173 | 0.0 | 6.55 Comm | 0.035198 | 0.035198 | 0.035198 | 0.0 | 1.96 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33312 | 0.33312 | 0.33312 | 0.0 | 18.59 Other | | 0.03355 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1511 ave 1511 max 1511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13448 ave 13448 max 13448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13448 Ave neighs/atom = 3.362 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764895574916, Press = 242.200598409983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.458 | 6.458 | 6.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 173.0009 173.0009 -0.71643467 -0.71643467 336.06797 336.06797 4120011.3 4120011.3 46.163064 46.163064 21000 172.4397 172.4397 -0.64130052 -0.64130052 334.83694 334.83694 4841312.4 4841312.4 38.770555 38.770555 Loop time of 1.34209 on 1 procs for 1000 steps with 4000 atoms Performance: 64.377 ns/day, 0.373 hours/ns, 745.108 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90934 | 0.90934 | 0.90934 | 0.0 | 67.76 Neigh | 0.076869 | 0.076869 | 0.076869 | 0.0 | 5.73 Comm | 0.046774 | 0.046774 | 0.046774 | 0.0 | 3.49 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28915 | 0.28915 | 0.28915 | 0.0 | 21.54 Other | | 0.01991 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1479 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11500 ave 11500 max 11500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11500 Ave neighs/atom = 2.875 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774328856305, Press = 229.763749404652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.494 | 6.494 | 6.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 172.4397 172.4397 -0.64130052 -0.64130052 334.83694 334.83694 4841312.4 4841312.4 38.770555 38.770555 22000 170.37571 170.37571 -0.74185206 -0.74185206 331.03853 331.03853 5685780 5685780 32.304762 32.304762 Loop time of 1.57788 on 1 procs for 1000 steps with 4000 atoms Performance: 54.757 ns/day, 0.438 hours/ns, 633.761 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 63.83 Neigh | 0.11073 | 0.11073 | 0.11073 | 0.0 | 7.02 Comm | 0.041611 | 0.041611 | 0.041611 | 0.0 | 2.64 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.3901 | 0.3901 | 0.3901 | 0.0 | 24.72 Other | | 0.02816 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1393 ave 1393 max 1393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9846 ave 9846 max 9846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9846 Ave neighs/atom = 2.4615 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.806062415354, Press = 218.411855128088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.535 | 6.535 | 6.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 170.37571 170.37571 -0.74185206 -0.74185206 331.03853 331.03853 5685780 5685780 32.304762 32.304762 23000 171.5604 171.5604 -0.4759543 -0.4759543 332.816 332.816 6670856 6670856 27.897769 27.897769 Loop time of 1.75855 on 1 procs for 1000 steps with 4000 atoms Performance: 49.131 ns/day, 0.488 hours/ns, 568.649 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 65.72 Neigh | 0.12524 | 0.12524 | 0.12524 | 0.0 | 7.12 Comm | 0.025574 | 0.025574 | 0.025574 | 0.0 | 1.45 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.43123 | 0.43123 | 0.43123 | 0.0 | 24.52 Other | | 0.02078 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1319 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8380 ave 8380 max 8380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8380 Ave neighs/atom = 2.095 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797242693293, Press = 208.013131262389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.579 | 6.579 | 6.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 171.5604 171.5604 -0.4759543 -0.4759543 332.816 332.816 6670856 6670856 27.897769 27.897769 24000 171.79867 171.79867 -0.25754262 -0.25754262 332.8544 332.8544 7825333.2 7825333.2 23.859305 23.859305 Loop time of 1.43617 on 1 procs for 1000 steps with 4000 atoms Performance: 60.160 ns/day, 0.399 hours/ns, 696.295 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84196 | 0.84196 | 0.84196 | 0.0 | 58.63 Neigh | 0.096416 | 0.096416 | 0.096416 | 0.0 | 6.71 Comm | 0.01963 | 0.01963 | 0.01963 | 0.0 | 1.37 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.42212 | 0.42212 | 0.42212 | 0.0 | 29.39 Other | | 0.056 | | | 3.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1263 ave 1263 max 1263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7286 Ave neighs/atom = 1.8215 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.823612607522, Press = 198.470317899271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.653 | 6.653 | 6.653 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 171.79867 171.79867 -0.25754262 -0.25754262 332.8544 332.8544 7825333.2 7825333.2 23.859305 23.859305 25000 173.34211 173.34211 -0.3569508 -0.3569508 336.03261 336.03261 9178512 9178512 20.439455 20.439455 Loop time of 1.24476 on 1 procs for 1000 steps with 4000 atoms Performance: 69.411 ns/day, 0.346 hours/ns, 803.368 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79093 | 0.79093 | 0.79093 | 0.0 | 63.54 Neigh | 0.088237 | 0.088237 | 0.088237 | 0.0 | 7.09 Comm | 0.028679 | 0.028679 | 0.028679 | 0.0 | 2.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31564 | 0.31564 | 0.31564 | 0.0 | 25.36 Other | | 0.02122 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1161 ave 1161 max 1161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6232 ave 6232 max 6232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6232 Ave neighs/atom = 1.558 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.868033262212, Press = 189.690453164155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 173.34211 173.34211 -0.3569508 -0.3569508 336.03261 336.03261 9178512 9178512 20.439455 20.439455 26000 173.78516 173.78516 -0.33470067 -0.33470067 336.84668 336.84668 10762341 10762341 17.355963 17.355963 Loop time of 1.31467 on 1 procs for 1000 steps with 4000 atoms Performance: 65.720 ns/day, 0.365 hours/ns, 760.647 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78754 | 0.78754 | 0.78754 | 0.0 | 59.90 Neigh | 0.090452 | 0.090452 | 0.090452 | 0.0 | 6.88 Comm | 0.018349 | 0.018349 | 0.018349 | 0.0 | 1.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39931 | 0.39931 | 0.39931 | 0.0 | 30.37 Other | | 0.01896 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 1.355 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935565567307, Press = 181.589406597365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.768 | 6.768 | 6.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 173.78516 173.78516 -0.33470067 -0.33470067 336.84668 336.84668 10762341 10762341 17.355963 17.355963 27000 172.50594 172.50594 -0.3402477 -0.3402477 334.38266 334.38266 12607854 12607854 14.683789 14.683789 Loop time of 1.11413 on 1 procs for 1000 steps with 4000 atoms Performance: 77.550 ns/day, 0.309 hours/ns, 897.565 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70278 | 0.70278 | 0.70278 | 0.0 | 63.08 Neigh | 0.07201 | 0.07201 | 0.07201 | 0.0 | 6.46 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 1.48 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.30468 | 0.30468 | 0.30468 | 0.0 | 27.35 Other | | 0.01804 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4540 ave 4540 max 4540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4540 Ave neighs/atom = 1.135 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907942447079, Press = 174.09161302006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.866 | 6.866 | 6.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 172.50594 172.50594 -0.3402477 -0.3402477 334.38266 334.38266 12607854 12607854 14.683789 14.683789 28000 168.25773 168.25773 -0.30267619 -0.30267619 326.09154 326.09154 14766970 14766970 12.217303 12.217303 Loop time of 1.13306 on 1 procs for 1000 steps with 4000 atoms Performance: 76.254 ns/day, 0.315 hours/ns, 882.564 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71644 | 0.71644 | 0.71644 | 0.0 | 63.23 Neigh | 0.08001 | 0.08001 | 0.08001 | 0.0 | 7.06 Comm | 0.029733 | 0.029733 | 0.029733 | 0.0 | 2.62 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28812 | 0.28812 | 0.28812 | 0.0 | 25.43 Other | | 0.01872 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 993 ave 993 max 993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3856 Ave neighs/atom = 0.964 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927268951739, Press = 167.142515393164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.938 | 6.938 | 6.938 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 168.25773 168.25773 -0.30267619 -0.30267619 326.09154 326.09154 14766970 14766970 12.217303 12.217303 29000 172.70085 172.70085 -0.13588621 -0.13588621 334.36439 334.36439 17285728 17285728 10.755861 10.755861 Loop time of 0.870334 on 1 procs for 1000 steps with 4000 atoms Performance: 99.272 ns/day, 0.242 hours/ns, 1148.984 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50741 | 0.50741 | 0.50741 | 0.0 | 58.30 Neigh | 0.075581 | 0.075581 | 0.075581 | 0.0 | 8.68 Comm | 0.016981 | 0.016981 | 0.016981 | 0.0 | 1.95 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.25118 | 0.25118 | 0.25118 | 0.0 | 28.86 Other | | 0.0191 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 941 ave 941 max 941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3266 Ave neighs/atom = 0.8165 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927766834865, Press = 160.68715616556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.055 | 7.055 | 7.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 172.70085 172.70085 -0.13588621 -0.13588621 334.36439 334.36439 17285728 17285728 10.755861 10.755861 30000 173.48426 173.48426 -0.15187067 -0.15187067 335.91086 335.91086 20231047 20231047 9.2035687 9.2035687 Loop time of 2.30564 on 1 procs for 1000 steps with 4000 atoms Performance: 37.473 ns/day, 0.640 hours/ns, 433.719 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 48.37 Neigh | 0.21176 | 0.21176 | 0.21176 | 0.0 | 9.18 Comm | 0.084552 | 0.084552 | 0.084552 | 0.0 | 3.67 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.81786 | 0.81786 | 0.81786 | 0.0 | 35.47 Other | | 0.07626 | | | 3.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2676 Ave neighs/atom = 0.669 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929651943881, Press = 154.679270747312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.279 | 7.279 | 7.279 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 173.48426 173.48426 -0.15187067 -0.15187067 335.91086 335.91086 20231047 20231047 9.2035687 9.2035687 31000 171.5011 171.5011 -0.13538731 -0.13538731 332.04243 332.04243 23666966 23666966 7.7697718 7.7697718 Loop time of 2.37005 on 1 procs for 1000 steps with 4000 atoms Performance: 36.455 ns/day, 0.658 hours/ns, 421.932 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3781 | 1.3781 | 1.3781 | 0.0 | 58.15 Neigh | 0.22953 | 0.22953 | 0.22953 | 0.0 | 9.68 Comm | 0.032029 | 0.032029 | 0.032029 | 0.0 | 1.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.67579 | 0.67579 | 0.67579 | 0.0 | 28.51 Other | | 0.05455 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 810 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2374 ave 2374 max 2374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2374 Ave neighs/atom = 0.5935 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916191008273, Press = 149.0756203632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.328 | 7.328 | 7.328 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.5011 171.5011 -0.13538731 -0.13538731 332.04243 332.04243 23666966 23666966 7.7697718 7.7697718 32000 168.88538 168.88538 -0.095833616 -0.095833616 326.90561 326.90561 27686309 27686309 6.5555346 6.5555346 Loop time of 2.43753 on 1 procs for 1000 steps with 4000 atoms Performance: 35.446 ns/day, 0.677 hours/ns, 410.251 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 49.54 Neigh | 0.27366 | 0.27366 | 0.27366 | 0.0 | 11.23 Comm | 0.032203 | 0.032203 | 0.032203 | 0.0 | 1.32 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.87947 | 0.87947 | 0.87947 | 0.0 | 36.08 Other | | 0.04464 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 751 ave 751 max 751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2020 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2020 Ave neighs/atom = 0.505 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919452428208, Press = 143.840872495089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.54 | 7.54 | 7.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 168.88538 168.88538 -0.095833616 -0.095833616 326.90561 326.90561 27686309 27686309 6.5555346 6.5555346 33000 172.26352 172.26352 -0.096473581 -0.096473581 333.44209 333.44209 32367261 32367261 5.6983809 5.6983809 Loop time of 2.12496 on 1 procs for 1000 steps with 4000 atoms Performance: 40.659 ns/day, 0.590 hours/ns, 470.596 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1283 | 1.1283 | 1.1283 | 0.0 | 53.10 Neigh | 0.14169 | 0.14169 | 0.14169 | 0.0 | 6.67 Comm | 0.032024 | 0.032024 | 0.032024 | 0.0 | 1.51 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.73847 | 0.73847 | 0.73847 | 0.0 | 34.75 Other | | 0.0844 | | | 3.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 724 ave 724 max 724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1732 Ave neighs/atom = 0.433 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914770918172, Press = 138.941208956172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.715 | 7.715 | 7.715 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 172.26352 172.26352 -0.096473581 -0.096473581 333.44209 333.44209 32367261 32367261 5.6983809 5.6983809 34000 171.37698 171.37698 -0.08802682 -0.08802682 331.71068 331.71068 37842871 37842871 4.8537853 4.8537853 Loop time of 1.15439 on 1 procs for 1000 steps with 4000 atoms Performance: 74.845 ns/day, 0.321 hours/ns, 866.257 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64104 | 0.64104 | 0.64104 | 0.0 | 55.53 Neigh | 0.11687 | 0.11687 | 0.11687 | 0.0 | 10.12 Comm | 0.026753 | 0.026753 | 0.026753 | 0.0 | 2.32 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.35122 | 0.35122 | 0.35122 | 0.0 | 30.42 Other | | 0.01846 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1446 ave 1446 max 1446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1446 Ave neighs/atom = 0.3615 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920112328783, Press = 134.347777827611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.973 | 7.973 | 7.973 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 171.37698 171.37698 -0.08802682 -0.08802682 331.71068 331.71068 37842871 37842871 4.8537853 4.8537853 35000 172.71938 172.71938 -0.068520235 -0.068520235 334.26991 334.26991 44227837 44227837 4.1836644 4.1836644 Loop time of 1.03162 on 1 procs for 1000 steps with 4000 atoms Performance: 83.751 ns/day, 0.287 hours/ns, 969.345 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50732 | 0.50732 | 0.50732 | 0.0 | 49.18 Neigh | 0.14915 | 0.14915 | 0.14915 | 0.0 | 14.46 Comm | 0.013257 | 0.013257 | 0.013257 | 0.0 | 1.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.32246 | 0.32246 | 0.32246 | 0.0 | 31.26 Other | | 0.03939 | | | 3.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318 Ave neighs/atom = 0.3295 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932169447664, Press = 130.034193643729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.185 | 8.185 | 8.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.71938 172.71938 -0.068520235 -0.068520235 334.26991 334.26991 44227837 44227837 4.1836644 4.1836644 36000 174.0276 174.0276 -0.090038673 -0.090038673 336.84238 336.84238 51678399 51678399 3.598296 3.598296 Loop time of 0.932591 on 1 procs for 1000 steps with 4000 atoms Performance: 92.645 ns/day, 0.259 hours/ns, 1072.281 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47855 | 0.47855 | 0.47855 | 0.0 | 51.31 Neigh | 0.12908 | 0.12908 | 0.12908 | 0.0 | 13.84 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 1.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29391 | 0.29391 | 0.29391 | 0.0 | 31.52 Other | | 0.01783 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1172 Ave neighs/atom = 0.293 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938668666706, Press = 125.977063201057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.492 | 8.492 | 8.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 174.0276 174.0276 -0.090038673 -0.090038673 336.84238 336.84238 51678399 51678399 3.598296 3.598296 37000 173.67409 173.67409 -0.044869952 -0.044869952 336.07112 336.07112 60368147 60368147 3.0781191 3.0781191 Loop time of 0.98155 on 1 procs for 1000 steps with 4000 atoms Performance: 88.024 ns/day, 0.273 hours/ns, 1018.797 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47928 | 0.47928 | 0.47928 | 0.0 | 48.83 Neigh | 0.15204 | 0.15204 | 0.15204 | 0.0 | 15.49 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 1.33 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.31919 | 0.31919 | 0.31919 | 0.0 | 32.52 Other | | 0.01797 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1048 Ave neighs/atom = 0.262 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941858995165, Press = 122.155320317138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.921 | 8.921 | 8.921 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 173.67409 173.67409 -0.044869952 -0.044869952 336.07112 336.07112 60368147 60368147 3.0781191 3.0781191 38000 174.43318 174.43318 -0.033735472 -0.033735472 337.51808 337.51808 70475371 70475371 2.6484588 2.6484588 Loop time of 1.06285 on 1 procs for 1000 steps with 4000 atoms Performance: 81.291 ns/day, 0.295 hours/ns, 940.869 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44621 | 0.44621 | 0.44621 | 0.0 | 41.98 Neigh | 0.17791 | 0.17791 | 0.17791 | 0.0 | 16.74 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 1.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.40778 | 0.40778 | 0.40778 | 0.0 | 38.37 Other | | 0.01817 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 566 ave 566 max 566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846 Ave neighs/atom = 0.2115 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89114536805, Press = 118.549794238607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.3 | 9.3 | 9.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 174.43318 174.43318 -0.033735472 -0.033735472 337.51808 337.51808 70475371 70475371 2.6484588 2.6484588 39000 173.49865 173.49865 -0.046220898 -0.046220898 335.73431 335.73431 82278724 82278724 2.2537809 2.2537809 Loop time of 0.891909 on 1 procs for 1000 steps with 4000 atoms Performance: 96.871 ns/day, 0.248 hours/ns, 1121.191 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4205 | 0.4205 | 0.4205 | 0.0 | 47.15 Neigh | 0.13453 | 0.13453 | 0.13453 | 0.0 | 15.08 Comm | 0.012415 | 0.012415 | 0.012415 | 0.0 | 1.39 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.3068 | 0.3068 | 0.3068 | 0.0 | 34.40 Other | | 0.0176 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676 Ave neighs/atom = 0.169 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 82278723.5263244 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:02:35