# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.229680836200714*${_u_distance} variable latticeconst_converted equal 4.229680836200714*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22968083620071 Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0010612 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_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 75669.8359948081 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75669.8359948081*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75669.8359948081 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 69.044991 69.044991 -103.16402 -103.16402 333.15 333.15 75669.836 75669.836 2430.8167 2430.8167 1000 157.17992 157.17992 -15.659447 -15.659447 334.36948 334.36948 112145.52 112145.52 4940.5027 4940.5027 Loop time of 54.6683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.186 hours/ns, 18.292 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.657 | 52.657 | 52.657 | 0.0 | 96.32 Neigh | 1.5851 | 1.5851 | 1.5851 | 0.0 | 2.90 Comm | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27002 | 0.27002 | 0.27002 | 0.0 | 0.49 Other | | 0.0275 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10492 ave 10492 max 10492 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: 1.28525e+06 ave 1.28525e+06 max 1.28525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1285248 Ave neighs/atom = 321.312 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 157.17992 157.17992 -15.659447 -15.659447 334.36948 334.36948 112145.52 112145.52 4940.5027 4940.5027 2000 153.0069 153.0069 -18.971122 -18.971122 332.70315 332.70315 152479.11 152479.11 2442.9433 2442.9433 Loop time of 49.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.725 hours/ns, 20.238 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.333 | 47.333 | 47.333 | 0.0 | 95.79 Neigh | 1.5189 | 1.5189 | 1.5189 | 0.0 | 3.07 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.42256 | 0.42256 | 0.42256 | 0.0 | 0.86 Other | | 0.02592 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9167 ave 9167 max 9167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 947570 ave 947570 max 947570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947570 Ave neighs/atom = 236.893 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 153.0069 153.0069 -18.971122 -18.971122 332.70315 332.70315 152479.11 152479.11 2442.9433 2442.9433 3000 156.08467 156.08467 -15.777517 -15.777517 332.47906 332.47906 196098.98 196098.98 1583.9375 1583.9375 Loop time of 30.5308 on 1 procs for 1000 steps with 4000 atoms Performance: 2.830 ns/day, 8.481 hours/ns, 32.754 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.153 | 29.153 | 29.153 | 0.0 | 95.49 Neigh | 0.95208 | 0.95208 | 0.95208 | 0.0 | 3.12 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 0.35 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.29524 | 0.29524 | 0.29524 | 0.0 | 0.97 Other | | 0.02451 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8113 ave 8113 max 8113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735120 ave 735120 max 735120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735120 Ave neighs/atom = 183.78 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 156.08467 156.08467 -15.777517 -15.777517 332.47906 332.47906 196098.98 196098.98 1583.9375 1583.9375 4000 156.35351 156.35351 -13.556217 -13.556217 328.70188 328.70188 245598.37 245598.37 1102.9684 1102.9684 Loop time of 24.2824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.558 ns/day, 6.745 hours/ns, 41.182 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.098 | 23.098 | 23.098 | 0.0 | 95.12 Neigh | 0.7576 | 0.7576 | 0.7576 | 0.0 | 3.12 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.46 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26332 | 0.26332 | 0.26332 | 0.0 | 1.08 Other | | 0.05299 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7339 ave 7339 max 7339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585800 ave 585800 max 585800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585800 Ave neighs/atom = 146.45 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 156.35351 156.35351 -13.556217 -13.556217 328.70188 328.70188 245598.37 245598.37 1102.9684 1102.9684 5000 160.75049 160.75049 -11.817905 -11.817905 333.84525 333.84525 302440.85 302440.85 816.92798 816.92798 Loop time of 20.2203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.273 ns/day, 5.617 hours/ns, 49.455 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.19 | 19.19 | 19.19 | 0.0 | 94.90 Neigh | 0.61056 | 0.61056 | 0.61056 | 0.0 | 3.02 Comm | 0.096804 | 0.096804 | 0.096804 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3 | 0.3 | 0.3 | 0.0 | 1.48 Other | | 0.02322 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6684 ave 6684 max 6684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473540 ave 473540 max 473540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473540 Ave neighs/atom = 118.385 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.563157373031, Press = 835.401098029264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 160.75049 160.75049 -11.817905 -11.817905 333.84525 333.84525 302440.85 302440.85 816.92798 816.92798 6000 161.62898 161.62898 -9.5955048 -9.5955048 331.24538 331.24538 368693.39 368693.39 630.17338 630.17338 Loop time of 16.974 on 1 procs for 1000 steps with 4000 atoms Performance: 5.090 ns/day, 4.715 hours/ns, 58.914 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 92.94 Neigh | 0.63507 | 0.63507 | 0.63507 | 0.0 | 3.74 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.68 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.41177 | 0.41177 | 0.41177 | 0.0 | 2.43 Other | | 0.03637 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 388462 ave 388462 max 388462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388462 Ave neighs/atom = 97.1155 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.242799538665, Press = 735.75140378981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 161.62898 161.62898 -9.5955048 -9.5955048 331.24538 331.24538 368693.39 368693.39 630.17338 630.17338 7000 164.24521 164.24521 -8.1928152 -8.1928152 333.59304 333.59304 445887.96 445887.96 504.15749 504.15749 Loop time of 12.9791 on 1 procs for 1000 steps with 4000 atoms Performance: 6.657 ns/day, 3.605 hours/ns, 77.047 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.095 | 12.095 | 12.095 | 0.0 | 93.19 Neigh | 0.47963 | 0.47963 | 0.47963 | 0.0 | 3.70 Comm | 0.083858 | 0.083858 | 0.083858 | 0.0 | 0.65 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29807 | 0.29807 | 0.29807 | 0.0 | 2.30 Other | | 0.02271 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322526 ave 322526 max 322526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322526 Ave neighs/atom = 80.6315 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.125675455856, Press = 654.213053306585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 164.24521 164.24521 -8.1928152 -8.1928152 333.59304 333.59304 445887.96 445887.96 504.15749 504.15749 8000 165.64667 165.64667 -6.6341872 -6.6341872 333.289 333.289 536748.33 536748.33 399.15572 399.15572 Loop time of 11.8679 on 1 procs for 1000 steps with 4000 atoms Performance: 7.280 ns/day, 3.297 hours/ns, 84.261 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 92.18 Neigh | 0.47409 | 0.47409 | 0.47409 | 0.0 | 3.99 Comm | 0.066689 | 0.066689 | 0.066689 | 0.0 | 0.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35696 | 0.35696 | 0.35696 | 0.0 | 3.01 Other | | 0.03012 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5323 ave 5323 max 5323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268338 ave 268338 max 268338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268338 Ave neighs/atom = 67.0845 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.197303684324, Press = 589.110737748297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 165.64667 165.64667 -6.6341872 -6.6341872 333.289 333.289 536748.33 536748.33 399.15572 399.15572 9000 165.6062 165.6062 -5.4636322 -5.4636322 330.9462 330.9462 642016.58 642016.58 326.96582 326.96582 Loop time of 9.22217 on 1 procs for 1000 steps with 4000 atoms Performance: 9.369 ns/day, 2.562 hours/ns, 108.434 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4969 | 8.4969 | 8.4969 | 0.0 | 92.14 Neigh | 0.37737 | 0.37737 | 0.37737 | 0.0 | 4.09 Comm | 0.06339 | 0.06339 | 0.06339 | 0.0 | 0.69 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26237 | 0.26237 | 0.26237 | 0.0 | 2.85 Other | | 0.02212 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224288 ave 224288 max 224288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224288 Ave neighs/atom = 56.072 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.136309643123, Press = 533.018680192728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 165.6062 165.6062 -5.4636322 -5.4636322 330.9462 330.9462 642016.58 642016.58 326.96582 326.96582 10000 166.16155 166.16155 -4.3730528 -4.3730528 329.91075 329.91075 765565.94 765565.94 270.46677 270.46677 Loop time of 8.23886 on 1 procs for 1000 steps with 4000 atoms Performance: 10.487 ns/day, 2.289 hours/ns, 121.376 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.525 | 7.525 | 7.525 | 0.0 | 91.34 Neigh | 0.35792 | 0.35792 | 0.35792 | 0.0 | 4.34 Comm | 0.047305 | 0.047305 | 0.047305 | 0.0 | 0.57 Output | 0.0069721 | 0.0069721 | 0.0069721 | 0.0 | 0.08 Modify | 0.2805 | 0.2805 | 0.2805 | 0.0 | 3.40 Other | | 0.02114 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4621 ave 4621 max 4621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188298 ave 188298 max 188298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188298 Ave neighs/atom = 47.0745 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.093470920544, Press = 486.086195814962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 166.16155 166.16155 -4.3730528 -4.3730528 329.91075 329.91075 765565.94 765565.94 270.46677 270.46677 11000 167.3969 167.3969 -3.5169841 -3.5169841 330.6445 330.6445 912110.68 912110.68 224.14685 224.14685 Loop time of 7.40366 on 1 procs for 1000 steps with 4000 atoms Performance: 11.670 ns/day, 2.057 hours/ns, 135.068 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6467 | 6.6467 | 6.6467 | 0.0 | 89.78 Neigh | 0.34127 | 0.34127 | 0.34127 | 0.0 | 4.61 Comm | 0.079589 | 0.079589 | 0.079589 | 0.0 | 1.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30176 | 0.30176 | 0.30176 | 0.0 | 4.08 Other | | 0.03426 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157544 ave 157544 max 157544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157544 Ave neighs/atom = 39.386 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.327224412804, Press = 446.672697834581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 167.3969 167.3969 -3.5169841 -3.5169841 330.6445 330.6445 912110.68 912110.68 224.14685 224.14685 12000 169.14398 169.14398 -3.3308203 -3.3308203 333.6642 333.6642 1082627 1082627 184.08493 184.08493 Loop time of 6.13788 on 1 procs for 1000 steps with 4000 atoms Performance: 14.077 ns/day, 1.705 hours/ns, 162.923 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.519 | 5.519 | 5.519 | 0.0 | 89.92 Neigh | 0.2911 | 0.2911 | 0.2911 | 0.0 | 4.74 Comm | 0.053878 | 0.053878 | 0.053878 | 0.0 | 0.88 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24017 | 0.24017 | 0.24017 | 0.0 | 3.91 Other | | 0.03364 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3925 ave 3925 max 3925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132532 ave 132532 max 132532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132532 Ave neighs/atom = 33.133 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.379859737047, Press = 412.029447436205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 169.14398 169.14398 -3.3308203 -3.3308203 333.6642 333.6642 1082627 1082627 184.08493 184.08493 13000 169.21454 169.21454 -2.9593961 -2.9593961 333.08215 333.08215 1281702.9 1281702.9 151.76468 151.76468 Loop time of 5.44085 on 1 procs for 1000 steps with 4000 atoms Performance: 15.880 ns/day, 1.511 hours/ns, 183.795 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8025 | 4.8025 | 4.8025 | 0.0 | 88.27 Neigh | 0.26963 | 0.26963 | 0.26963 | 0.0 | 4.96 Comm | 0.038494 | 0.038494 | 0.038494 | 0.0 | 0.71 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31094 | 0.31094 | 0.31094 | 0.0 | 5.71 Other | | 0.01924 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3661 ave 3661 max 3661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112114 ave 112114 max 112114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112114 Ave neighs/atom = 28.0285 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.087424229093, Press = 381.620302217955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 169.21454 169.21454 -2.9593961 -2.9593961 333.08215 333.08215 1281702.9 1281702.9 151.76468 151.76468 14000 170.09807 170.09807 -2.1557089 -2.1557089 333.23661 333.23661 1515558.3 1515558.3 128.44136 128.44136 Loop time of 6.62675 on 1 procs for 1000 steps with 4000 atoms Performance: 13.038 ns/day, 1.841 hours/ns, 150.904 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7868 | 5.7868 | 5.7868 | 0.0 | 87.33 Neigh | 0.32861 | 0.32861 | 0.32861 | 0.0 | 4.96 Comm | 0.066021 | 0.066021 | 0.066021 | 0.0 | 1.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39867 | 0.39867 | 0.39867 | 0.0 | 6.02 Other | | 0.04655 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94392 ave 94392 max 94392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94392 Ave neighs/atom = 23.598 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945858458975, Press = 354.991491081076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 170.09807 170.09807 -2.1557089 -2.1557089 333.23661 333.23661 1515558.3 1515558.3 128.44136 128.44136 15000 172.22102 172.22102 -2.110581 -2.110581 337.25631 337.25631 1790828.4 1790828.4 108.91073 108.91073 Loop time of 4.14897 on 1 procs for 1000 steps with 4000 atoms Performance: 20.824 ns/day, 1.152 hours/ns, 241.023 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4906 | 3.4906 | 3.4906 | 0.0 | 84.13 Neigh | 0.29326 | 0.29326 | 0.29326 | 0.0 | 7.07 Comm | 0.037635 | 0.037635 | 0.037635 | 0.0 | 0.91 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30635 | 0.30635 | 0.30635 | 0.0 | 7.38 Other | | 0.0211 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79868 ave 79868 max 79868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79868 Ave neighs/atom = 19.967 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.893301125296, Press = 331.470412114936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 172.22102 172.22102 -2.110581 -2.110581 337.25631 337.25631 1790828.4 1790828.4 108.91073 108.91073 16000 173.03252 173.03252 -1.7713233 -1.7713233 338.16988 338.16988 2112200.3 2112200.3 92.118226 92.118226 Loop time of 3.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 22.585 ns/day, 1.063 hours/ns, 261.404 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2085 | 3.2085 | 3.2085 | 0.0 | 83.87 Neigh | 0.26194 | 0.26194 | 0.26194 | 0.0 | 6.85 Comm | 0.03163 | 0.03163 | 0.03163 | 0.0 | 0.83 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3053 | 0.3053 | 0.3053 | 0.0 | 7.98 Other | | 0.01813 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67994 ave 67994 max 67994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67994 Ave neighs/atom = 16.9985 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.88654827845, Press = 310.455877179262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 173.03252 173.03252 -1.7713233 -1.7713233 338.16988 338.16988 2112200.3 2112200.3 92.118226 92.118226 17000 165.40091 165.40091 -1.4177091 -1.4177091 322.72193 322.72193 2489748.4 2489748.4 74.055637 74.055637 Loop time of 3.35906 on 1 procs for 1000 steps with 4000 atoms Performance: 25.721 ns/day, 0.933 hours/ns, 297.702 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7941 | 2.7941 | 2.7941 | 0.0 | 83.18 Neigh | 0.18084 | 0.18084 | 0.18084 | 0.0 | 5.38 Comm | 0.056923 | 0.056923 | 0.056923 | 0.0 | 1.69 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3089 | 0.3089 | 0.3089 | 0.0 | 9.20 Other | | 0.01828 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2773 ave 2773 max 2773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57600 ave 57600 max 57600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57600 Ave neighs/atom = 14.4 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.849429113123, Press = 291.654784296238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 165.40091 165.40091 -1.4177091 -1.4177091 322.72193 322.72193 2489748.4 2489748.4 74.055637 74.055637 18000 169.91522 169.91522 -1.2670441 -1.2670441 331.16369 331.16369 2930447.4 2930447.4 64.171034 64.171034 Loop time of 2.75852 on 1 procs for 1000 steps with 4000 atoms Performance: 31.321 ns/day, 0.766 hours/ns, 362.513 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2508 | 2.2508 | 2.2508 | 0.0 | 81.60 Neigh | 0.18019 | 0.18019 | 0.18019 | 0.0 | 6.53 Comm | 0.029381 | 0.029381 | 0.029381 | 0.0 | 1.07 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28041 | 0.28041 | 0.28041 | 0.0 | 10.17 Other | | 0.01767 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2553 ave 2553 max 2553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49066 ave 49066 max 49066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49066 Ave neighs/atom = 12.2665 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.750014871877, Press = 274.727675182766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 169.91522 169.91522 -1.2670441 -1.2670441 331.16369 331.16369 2930447.4 2930447.4 64.171034 64.171034 19000 171.48302 171.48302 -0.98412226 -0.98412226 333.64939 333.64939 3448832.5 3448832.5 55.072214 55.072214 Loop time of 2.99344 on 1 procs for 1000 steps with 4000 atoms Performance: 28.863 ns/day, 0.832 hours/ns, 334.064 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5053 | 2.5053 | 2.5053 | 0.0 | 83.69 Neigh | 0.14955 | 0.14955 | 0.14955 | 0.0 | 5.00 Comm | 0.031873 | 0.031873 | 0.031873 | 0.0 | 1.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2874 | 0.2874 | 0.2874 | 0.0 | 9.60 Other | | 0.01927 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2431 ave 2431 max 2431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41860 ave 41860 max 41860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41860 Ave neighs/atom = 10.465 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.72695026764, Press = 259.456892464784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 171.48302 171.48302 -0.98412226 -0.98412226 333.64939 333.64939 3448832.5 3448832.5 55.072214 55.072214 20000 170.65805 170.65805 -0.85386816 -0.85386816 331.80143 331.80143 4056190.3 4056190.3 46.1879 46.1879 Loop time of 3.32583 on 1 procs for 1000 steps with 4000 atoms Performance: 25.978 ns/day, 0.924 hours/ns, 300.677 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.568 | 2.568 | 2.568 | 0.0 | 77.21 Neigh | 0.20897 | 0.20897 | 0.20897 | 0.0 | 6.28 Comm | 0.049816 | 0.049816 | 0.049816 | 0.0 | 1.50 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4803 | 0.4803 | 0.4803 | 0.0 | 14.44 Other | | 0.01868 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249 ave 2249 max 2249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35244 ave 35244 max 35244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35244 Ave neighs/atom = 8.811 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.778768785219, Press = 245.609399495882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 170.65805 170.65805 -0.85386816 -0.85386816 331.80143 331.80143 4056190.3 4056190.3 46.1879 46.1879 21000 171.62193 171.62193 -0.42439683 -0.42439683 332.83528 332.83528 4765224.8 4765224.8 39.797661 39.797661 Loop time of 2.87533 on 1 procs for 1000 steps with 4000 atoms Performance: 30.049 ns/day, 0.799 hours/ns, 347.786 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2158 | 2.2158 | 2.2158 | 0.0 | 77.06 Neigh | 0.18049 | 0.18049 | 0.18049 | 0.0 | 6.28 Comm | 0.042109 | 0.042109 | 0.042109 | 0.0 | 1.46 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.41795 | 0.41795 | 0.41795 | 0.0 | 14.54 Other | | 0.01896 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29752 ave 29752 max 29752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29752 Ave neighs/atom = 7.438 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.6915533718, Press = 232.992698675185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 171.62193 171.62193 -0.42439683 -0.42439683 332.83528 332.83528 4765224.8 4765224.8 39.797661 39.797661 22000 174.17703 174.17703 -0.59905116 -0.59905116 338.11618 338.11618 5594266.9 5594266.9 33.950875 33.950875 Loop time of 2.41784 on 1 procs for 1000 steps with 4000 atoms Performance: 35.734 ns/day, 0.672 hours/ns, 413.593 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8342 | 1.8342 | 1.8342 | 0.0 | 75.86 Neigh | 0.18865 | 0.18865 | 0.18865 | 0.0 | 7.80 Comm | 0.04169 | 0.04169 | 0.04169 | 0.0 | 1.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31814 | 0.31814 | 0.31814 | 0.0 | 13.16 Other | | 0.03513 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1953 ave 1953 max 1953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25346 ave 25346 max 25346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25346 Ave neighs/atom = 6.3365 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.679514741402, Press = 221.476518796601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 174.17703 174.17703 -0.59905116 -0.59905116 338.11618 338.11618 5594266.9 5594266.9 33.950875 33.950875 23000 172.72247 172.72247 -0.48540077 -0.48540077 335.08237 335.08237 6567046.7 6567046.7 28.600557 28.600557 Loop time of 1.60413 on 1 procs for 1000 steps with 4000 atoms Performance: 53.861 ns/day, 0.446 hours/ns, 623.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 75.03 Neigh | 0.11253 | 0.11253 | 0.11253 | 0.0 | 7.02 Comm | 0.025109 | 0.025109 | 0.025109 | 0.0 | 1.57 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24327 | 0.24327 | 0.24327 | 0.0 | 15.17 Other | | 0.01966 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21632 ave 21632 max 21632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21632 Ave neighs/atom = 5.408 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697979819229, Press = 210.940706219566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 172.72247 172.72247 -0.48540077 -0.48540077 335.08237 335.08237 6567046.7 6567046.7 28.600557 28.600557 24000 168.34386 168.34386 -0.55814539 -0.55814539 326.75238 326.75238 7698867.9 7698867.9 23.626524 23.626524 Loop time of 1.77103 on 1 procs for 1000 steps with 4000 atoms Performance: 48.785 ns/day, 0.492 hours/ns, 564.642 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2062 | 1.2062 | 1.2062 | 0.0 | 68.11 Neigh | 0.1524 | 0.1524 | 0.1524 | 0.0 | 8.61 Comm | 0.047712 | 0.047712 | 0.047712 | 0.0 | 2.69 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33493 | 0.33493 | 0.33493 | 0.0 | 18.91 Other | | 0.0297 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1738 ave 1738 max 1738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18634 ave 18634 max 18634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18634 Ave neighs/atom = 4.6585 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.577965001708, Press = 201.258503949577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 168.34386 168.34386 -0.55814539 -0.55814539 326.75238 326.75238 7698867.9 7698867.9 23.626524 23.626524 25000 171.80756 171.80756 -0.44941395 -0.44941395 333.24279 333.24279 9025678.1 9025678.1 20.490634 20.490634 Loop time of 1.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 53.271 ns/day, 0.451 hours/ns, 616.560 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 71.87 Neigh | 0.12471 | 0.12471 | 0.12471 | 0.0 | 7.69 Comm | 0.025649 | 0.025649 | 0.025649 | 0.0 | 1.58 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.28795 | 0.28795 | 0.28795 | 0.0 | 17.75 Other | | 0.01793 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1625 ave 1625 max 1625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15768 ave 15768 max 15768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15768 Ave neighs/atom = 3.942 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.544178797531, Press = 192.351481379524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 171.80756 171.80756 -0.44941395 -0.44941395 333.24279 333.24279 9025678.1 9025678.1 20.490634 20.490634 26000 172.03508 172.03508 -0.34794211 -0.34794211 333.48666 333.48666 10578499 10578499 17.525855 17.525855 Loop time of 1.2182 on 1 procs for 1000 steps with 4000 atoms Performance: 70.924 ns/day, 0.338 hours/ns, 820.883 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84264 | 0.84264 | 0.84264 | 0.0 | 69.17 Neigh | 0.08459 | 0.08459 | 0.08459 | 0.0 | 6.94 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 1.60 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25574 | 0.25574 | 0.25574 | 0.0 | 20.99 Other | | 0.01571 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1569 ave 1569 max 1569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13336 ave 13336 max 13336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13336 Ave neighs/atom = 3.334 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.554005007676, Press = 184.133507384076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 172.03508 172.03508 -0.34794211 -0.34794211 333.48666 333.48666 10578499 10578499 17.525855 17.525855 27000 173.98088 173.98088 -0.21470155 -0.21470155 336.99316 336.99316 12393414 12393414 15.161798 15.161798 Loop time of 1.10117 on 1 procs for 1000 steps with 4000 atoms Performance: 78.462 ns/day, 0.306 hours/ns, 908.128 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76968 | 0.76968 | 0.76968 | 0.0 | 69.90 Neigh | 0.079804 | 0.079804 | 0.079804 | 0.0 | 7.25 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 1.69 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.21724 | 0.21724 | 0.21724 | 0.0 | 19.73 Other | | 0.01579 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11596 ave 11596 max 11596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11596 Ave neighs/atom = 2.899 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.582791438444, Press = 176.533193363055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 173.98088 173.98088 -0.21470155 -0.21470155 336.99316 336.99316 12393414 12393414 15.161798 15.161798 28000 167.96976 167.96976 -0.34503972 -0.34503972 325.61639 325.61639 14521036 14521036 12.397423 12.397423 Loop time of 1.22149 on 1 procs for 1000 steps with 4000 atoms Performance: 70.733 ns/day, 0.339 hours/ns, 818.674 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80549 | 0.80549 | 0.80549 | 0.0 | 65.94 Neigh | 0.11052 | 0.11052 | 0.11052 | 0.0 | 9.05 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 1.64 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26785 | 0.26785 | 0.26785 | 0.0 | 21.93 Other | | 0.01761 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1385 ave 1385 max 1385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9934 ave 9934 max 9934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9934 Ave neighs/atom = 2.4835 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.630435462686, Press = 169.48977830699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 167.96976 167.96976 -0.34503972 -0.34503972 325.61639 325.61639 14521036 14521036 12.397423 12.397423 29000 165.95194 165.95194 -0.29089734 -0.29089734 321.60805 321.60805 16990580 16990580 10.466966 10.466966 Loop time of 1.30385 on 1 procs for 1000 steps with 4000 atoms Performance: 66.265 ns/day, 0.362 hours/ns, 766.961 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83557 | 0.83557 | 0.83557 | 0.0 | 64.08 Neigh | 0.13717 | 0.13717 | 0.13717 | 0.0 | 10.52 Comm | 0.02396 | 0.02396 | 0.02396 | 0.0 | 1.84 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29073 | 0.29073 | 0.29073 | 0.0 | 22.30 Other | | 0.01637 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8528 ave 8528 max 8528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8528 Ave neighs/atom = 2.132 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.558720529748, Press = 162.942091978327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 165.95194 165.95194 -0.29089734 -0.29089734 321.60805 321.60805 16990580 16990580 10.466966 10.466966 30000 171.36464 171.36464 -0.21607293 -0.21607293 331.93452 331.93452 19879433 19879433 9.2508662 9.2508662 Loop time of 1.16165 on 1 procs for 1000 steps with 4000 atoms Performance: 74.377 ns/day, 0.323 hours/ns, 860.845 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7848 | 0.7848 | 0.7848 | 0.0 | 67.56 Neigh | 0.09359 | 0.09359 | 0.09359 | 0.0 | 8.06 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 1.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24738 | 0.24738 | 0.24738 | 0.0 | 21.30 Other | | 0.01674 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1275 ave 1275 max 1275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7312 Ave neighs/atom = 1.828 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.545148997318, Press = 156.849922543626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 171.36464 171.36464 -0.21607293 -0.21607293 331.93452 331.93452 19879433 19879433 9.2508662 9.2508662 31000 173.09507 173.09507 -0.15047712 -0.15047712 335.15525 335.15525 23250299 23250299 8.0011442 8.0011442 Loop time of 1.20293 on 1 procs for 1000 steps with 4000 atoms Performance: 71.825 ns/day, 0.334 hours/ns, 831.305 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72377 | 0.72377 | 0.72377 | 0.0 | 60.17 Neigh | 0.11179 | 0.11179 | 0.11179 | 0.0 | 9.29 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 1.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32981 | 0.32981 | 0.32981 | 0.0 | 27.42 Other | | 0.02089 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1190 ave 1190 max 1190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6132 Ave neighs/atom = 1.533 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.510720554264, Press = 151.168158765474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 173.09507 173.09507 -0.15047712 -0.15047712 335.15525 335.15525 23250299 23250299 8.0011442 8.0011442 32000 172.56015 172.56015 -0.15663312 -0.15663312 334.13233 334.13233 27193362 27193362 6.7999359 6.7999359 Loop time of 1.14161 on 1 procs for 1000 steps with 4000 atoms Performance: 75.682 ns/day, 0.317 hours/ns, 875.954 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72479 | 0.72479 | 0.72479 | 0.0 | 63.49 Neigh | 0.081141 | 0.081141 | 0.081141 | 0.0 | 7.11 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 2.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29453 | 0.29453 | 0.29453 | 0.0 | 25.80 Other | | 0.01763 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1122 ave 1122 max 1122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5228 ave 5228 max 5228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5228 Ave neighs/atom = 1.307 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.507285850061, Press = 145.86025989333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.56015 172.56015 -0.15663312 -0.15663312 334.13233 334.13233 27193362 27193362 6.7999359 6.7999359 33000 175.22845 175.22845 0.065763504 0.065763504 338.86409 338.86409 31801544 31801544 5.9405744 5.9405744 Loop time of 1.0766 on 1 procs for 1000 steps with 4000 atoms Performance: 80.253 ns/day, 0.299 hours/ns, 928.849 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.646 | 0.646 | 0.646 | 0.0 | 60.00 Neigh | 0.10372 | 0.10372 | 0.10372 | 0.0 | 9.63 Comm | 0.032403 | 0.032403 | 0.032403 | 0.0 | 3.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.2795 | 0.2795 | 0.2795 | 0.0 | 25.96 Other | | 0.01493 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4532 Ave neighs/atom = 1.133 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.548184780769, Press = 140.892954685708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.75 | 13.75 | 13.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 175.22845 175.22845 0.065763504 0.065763504 338.86409 338.86409 31801544 31801544 5.9405744 5.9405744 34000 172.70333 172.70333 -0.14359645 -0.14359645 334.3841 334.3841 37179366 37179366 4.9720164 4.9720164 Loop time of 2.57235 on 1 procs for 1000 steps with 4000 atoms Performance: 33.588 ns/day, 0.715 hours/ns, 388.750 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 58.30 Neigh | 0.28017 | 0.28017 | 0.28017 | 0.0 | 10.89 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 1.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.67359 | 0.67359 | 0.67359 | 0.0 | 26.19 Other | | 0.08933 | | | 3.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 990 ave 990 max 990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3774 Ave neighs/atom = 0.9435 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.552587845913, Press = 136.235474731249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 172.70333 172.70333 -0.14359645 -0.14359645 334.3841 334.3841 37179366 37179366 4.9720164 4.9720164 35000 173.43425 173.43425 -0.12755759 -0.12755759 335.76708 335.76708 43459655 43459655 4.2655469 4.2655469 Loop time of 1.52441 on 1 procs for 1000 steps with 4000 atoms Performance: 56.678 ns/day, 0.423 hours/ns, 655.993 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93576 | 0.93576 | 0.93576 | 0.0 | 61.39 Neigh | 0.15234 | 0.15234 | 0.15234 | 0.0 | 9.99 Comm | 0.044075 | 0.044075 | 0.044075 | 0.0 | 2.89 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37541 | 0.37541 | 0.37541 | 0.0 | 24.63 Other | | 0.01678 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 932 ave 932 max 932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160 Ave neighs/atom = 0.79 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.582170726896, Press = 131.861870656814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 173.43425 173.43425 -0.12755759 -0.12755759 335.76708 335.76708 43459655 43459655 4.2655469 4.2655469 36000 169.90737 169.90737 -0.11592725 -0.11592725 328.9216 328.9216 50795226 50795226 3.5734425 3.5734425 Loop time of 1.06669 on 1 procs for 1000 steps with 4000 atoms Performance: 80.998 ns/day, 0.296 hours/ns, 937.482 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61769 | 0.61769 | 0.61769 | 0.0 | 57.91 Neigh | 0.11532 | 0.11532 | 0.11532 | 0.0 | 10.81 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 2.96 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.28582 | 0.28582 | 0.28582 | 0.0 | 26.80 Other | | 0.01622 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 893 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2706 Ave neighs/atom = 0.6765 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.611400210189, Press = 127.748300783643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 169.90737 169.90737 -0.11592725 -0.11592725 328.9216 328.9216 50795226 50795226 3.5734425 3.5734425 37000 172.26924 172.26924 0.033518205 0.033518205 333.20168 333.20168 59348190 59348190 3.1192248 3.1192248 Loop time of 0.797703 on 1 procs for 1000 steps with 4000 atoms Performance: 108.311 ns/day, 0.222 hours/ns, 1253.599 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44954 | 0.44954 | 0.44954 | 0.0 | 56.35 Neigh | 0.097968 | 0.097968 | 0.097968 | 0.0 | 12.28 Comm | 0.013045 | 0.013045 | 0.013045 | 0.0 | 1.64 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.2237 | 0.2237 | 0.2237 | 0.0 | 28.04 Other | | 0.01341 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2426 ave 2426 max 2426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2426 Ave neighs/atom = 0.6065 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.647588428945, Press = 123.873352135779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 172.26924 172.26924 0.033518205 0.033518205 333.20168 333.20168 59348190 59348190 3.1192248 3.1192248 38000 169.94129 169.94129 -0.074240543 -0.074240543 328.90658 328.90658 69258142 69258142 2.6237099 2.6237099 Loop time of 0.738139 on 1 procs for 1000 steps with 4000 atoms Performance: 117.051 ns/day, 0.205 hours/ns, 1354.758 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39795 | 0.39795 | 0.39795 | 0.0 | 53.91 Neigh | 0.089466 | 0.089466 | 0.089466 | 0.0 | 12.12 Comm | 0.011569 | 0.011569 | 0.011569 | 0.0 | 1.57 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.22686 | 0.22686 | 0.22686 | 0.0 | 30.73 Other | | 0.01225 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2038 ave 2038 max 2038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2038 Ave neighs/atom = 0.5095 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.580014888512, Press = 120.217128206156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 169.94129 169.94129 -0.074240543 -0.074240543 328.90658 328.90658 69258142 69258142 2.6237099 2.6237099 39000 171.9203 171.9203 -0.079323809 -0.079323809 332.74494 332.74494 80844832 80844832 2.2707334 2.2707334 Loop time of 0.723365 on 1 procs for 1000 steps with 4000 atoms Performance: 119.442 ns/day, 0.201 hours/ns, 1382.428 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38416 | 0.38416 | 0.38416 | 0.0 | 53.11 Neigh | 0.090435 | 0.090435 | 0.090435 | 0.0 | 12.50 Comm | 0.013087 | 0.013087 | 0.013087 | 0.0 | 1.81 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 30.57 Other | | 0.01451 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1786 ave 1786 max 1786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1786 Ave neighs/atom = 0.4465 Neighbor list builds = 46 Dangerous builds = 0 if "${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 80844831.9027271 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation. Total wall time: 0:05:12