# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.226186460256581*${_u_distance} variable latticeconst_converted equal 4.226186460256581*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0010612 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ne__MO_966254629593_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75482.4456404676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75482.4456404676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75482.4456404676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 45.902535 45.902535 -105.63002 -105.63002 293.15 293.15 75482.446 75482.446 2144.2675 2144.2675 1000 128.77949 128.77949 -22.598991 -22.598991 292.85195 292.85195 111678.03 111678.03 4361.1631 4361.1631 Loop time of 192.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.430 hours/ns, 5.199 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 | 187.29 | 187.29 | 187.29 | 0.0 | 97.37 Neigh | 4.4802 | 4.4802 | 4.4802 | 0.0 | 2.33 Comm | 0.23462 | 0.23462 | 0.23462 | 0.0 | 0.12 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.3066 | 0.3066 | 0.3066 | 0.0 | 0.16 Other | | 0.03819 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17534 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.55452e+06 ave 3.55452e+06 max 3.55452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3554516 Ave neighs/atom = 888.629 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 128.77949 128.77949 -22.598991 -22.598991 292.85195 292.85195 111678.03 111678.03 4361.1631 4361.1631 2000 129.54225 129.54225 -21.373658 -21.373658 291.95706 291.95706 151879.48 151879.48 2217.3732 2217.3732 Loop time of 143.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.900 hours/ns, 6.962 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.28 | 139.28 | 139.28 | 0.0 | 96.97 Neigh | 3.7547 | 3.7547 | 3.7547 | 0.0 | 2.61 Comm | 0.22116 | 0.22116 | 0.22116 | 0.0 | 0.15 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.32864 | 0.32864 | 0.32864 | 0.0 | 0.23 Other | | 0.05253 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15106 ave 15106 max 15106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.59946e+06 ave 2.59946e+06 max 2.59946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2599460 Ave neighs/atom = 649.865 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 129.54225 129.54225 -21.373658 -21.373658 291.95706 291.95706 151879.48 151879.48 2217.3732 2217.3732 3000 131.64792 131.64792 -20.066908 -20.066908 293.50261 293.50261 194783.25 194783.25 1350.8959 1350.8959 Loop time of 101.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.131 hours/ns, 9.875 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.945 | 97.945 | 97.945 | 0.0 | 96.72 Neigh | 2.7185 | 2.7185 | 2.7185 | 0.0 | 2.68 Comm | 0.18518 | 0.18518 | 0.18518 | 0.0 | 0.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.35803 | 0.35803 | 0.35803 | 0.0 | 0.35 Other | | 0.06382 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13303 ave 13303 max 13303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.00538e+06 ave 2.00538e+06 max 2.00538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2005376 Ave neighs/atom = 501.344 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 131.64792 131.64792 -20.066908 -20.066908 293.50261 293.50261 194783.25 194783.25 1350.8959 1350.8959 4000 137.1429 137.1429 -16.180213 -16.180213 296.61395 296.61395 243297.98 243297.98 969.49315 969.49315 Loop time of 127.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.295 hours/ns, 7.870 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.33 | 122.33 | 122.33 | 0.0 | 96.27 Neigh | 3.8836 | 3.8836 | 3.8836 | 0.0 | 3.06 Comm | 0.23267 | 0.23267 | 0.23267 | 0.0 | 0.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.5315 | 0.5315 | 0.5315 | 0.0 | 0.42 Other | | 0.08823 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11844 ave 11844 max 11844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.60663e+06 ave 1.60663e+06 max 1.60663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1606626 Ave neighs/atom = 401.656 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 137.1429 137.1429 -16.180213 -16.180213 296.61395 296.61395 243297.98 243297.98 969.49315 969.49315 5000 138.8759 138.8759 -13.449867 -13.449867 294.68452 294.68452 299104.4 299104.4 725.2751 725.2751 Loop time of 85.427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.730 hours/ns, 11.706 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.781 | 82.781 | 82.781 | 0.0 | 96.90 Neigh | 1.9001 | 1.9001 | 1.9001 | 0.0 | 2.22 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 0.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.50144 | 0.50144 | 0.50144 | 0.0 | 0.59 Other | | 0.05005 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10755 ave 10755 max 10755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.31018e+06 ave 1.31018e+06 max 1.31018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1310184 Ave neighs/atom = 327.546 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.66706726525, Press = 735.132004647413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 138.8759 138.8759 -13.449867 -13.449867 294.68452 294.68452 299104.4 299104.4 725.2751 725.2751 6000 140.02161 140.02161 -10.637938 -10.637938 291.46112 291.46112 364439.66 364439.66 573.54429 573.54429 Loop time of 51.6114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.336 hours/ns, 19.376 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.757 | 49.757 | 49.757 | 0.0 | 96.41 Neigh | 1.3523 | 1.3523 | 1.3523 | 0.0 | 2.62 Comm | 0.13002 | 0.13002 | 0.13002 | 0.0 | 0.25 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.32404 | 0.32404 | 0.32404 | 0.0 | 0.63 Other | | 0.04794 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07235e+06 ave 1.07235e+06 max 1.07235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072354 Ave neighs/atom = 268.089 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.31611976548, Press = 649.62425934092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 140.02161 140.02161 -10.637938 -10.637938 291.46112 291.46112 364439.66 364439.66 573.54429 573.54429 7000 141.60835 141.60835 -9.5160062 -9.5160062 292.36031 292.36031 440505.13 440505.13 436.80991 436.80991 Loop time of 45.9753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.771 hours/ns, 21.751 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.262 | 44.262 | 44.262 | 0.0 | 96.27 Neigh | 1.2034 | 1.2034 | 1.2034 | 0.0 | 2.62 Comm | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31851 | 0.31851 | 0.31851 | 0.0 | 0.69 Other | | 0.05381 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8906 ave 8906 max 8906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889510 ave 889510 max 889510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889510 Ave neighs/atom = 222.377 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.066521926465, Press = 577.719324575757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 141.60835 141.60835 -9.5160062 -9.5160062 292.36031 292.36031 440505.13 440505.13 436.80991 436.80991 8000 144.39838 144.39838 -7.7134943 -7.7134943 294.27073 294.27073 529827.88 529827.88 359.00101 359.00101 Loop time of 35.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.464 ns/day, 9.740 hours/ns, 28.520 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.641 | 33.641 | 33.641 | 0.0 | 95.94 Neigh | 0.94655 | 0.94655 | 0.94655 | 0.0 | 2.70 Comm | 0.12867 | 0.12867 | 0.12867 | 0.0 | 0.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31865 | 0.31865 | 0.31865 | 0.0 | 0.91 Other | | 0.02824 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 739538 ave 739538 max 739538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739538 Ave neighs/atom = 184.885 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.170701967712, Press = 520.080762003128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 144.39838 144.39838 -7.7134943 -7.7134943 294.27073 294.27073 529827.88 529827.88 359.00101 359.00101 9000 141.83394 141.83394 -6.3731203 -6.3731203 286.7166 286.7166 633530.78 633530.78 286.67384 286.67384 Loop time of 32.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 2.643 ns/day, 9.081 hours/ns, 30.589 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.273 | 31.273 | 31.273 | 0.0 | 95.66 Neigh | 0.91548 | 0.91548 | 0.91548 | 0.0 | 2.80 Comm | 0.12723 | 0.12723 | 0.12723 | 0.0 | 0.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3306 | 0.3306 | 0.3306 | 0.0 | 1.01 Other | | 0.04459 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617104 ave 617104 max 617104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617104 Ave neighs/atom = 154.276 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.153369189543, Press = 470.847073552741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 141.83394 141.83394 -6.3731203 -6.3731203 286.7166 286.7166 633530.78 633530.78 286.67384 286.67384 10000 145.43308 145.43308 -5.2137786 -5.2137786 291.43657 291.43657 755793.11 755793.11 235.1533 235.1533 Loop time of 25.992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.324 ns/day, 7.220 hours/ns, 38.473 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.705 | 24.705 | 24.705 | 0.0 | 95.05 Neigh | 0.87194 | 0.87194 | 0.87194 | 0.0 | 3.35 Comm | 0.087742 | 0.087742 | 0.087742 | 0.0 | 0.34 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29144 | 0.29144 | 0.29144 | 0.0 | 1.12 Other | | 0.03585 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6862 ave 6862 max 6862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518324 ave 518324 max 518324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518324 Ave neighs/atom = 129.581 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.134286544331, Press = 429.937126762356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 145.43308 145.43308 -5.2137786 -5.2137786 291.43657 291.43657 755793.11 755793.11 235.1533 235.1533 11000 147.50655 147.50655 -4.6510615 -4.6510615 294.35921 294.35921 898056.46 898056.46 196.52509 196.52509 Loop time of 19.9489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.128 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 94.55 Neigh | 0.65669 | 0.65669 | 0.65669 | 0.0 | 3.29 Comm | 0.070569 | 0.070569 | 0.070569 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33464 | 0.33464 | 0.33464 | 0.0 | 1.68 Other | | 0.02566 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435388 ave 435388 max 435388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435388 Ave neighs/atom = 108.847 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.957100953146, Press = 394.466732659883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 147.50655 147.50655 -4.6510615 -4.6510615 294.35921 294.35921 898056.46 898056.46 196.52509 196.52509 12000 148.01278 148.01278 -4.0256787 -4.0256787 294.1287 294.1287 1065531.8 1065531.8 162.14686 162.14686 Loop time of 22.8615 on 1 procs for 1000 steps with 4000 atoms Performance: 3.779 ns/day, 6.350 hours/ns, 43.742 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.348 | 21.348 | 21.348 | 0.0 | 93.38 Neigh | 0.8917 | 0.8917 | 0.8917 | 0.0 | 3.90 Comm | 0.096781 | 0.096781 | 0.096781 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45058 | 0.45058 | 0.45058 | 0.0 | 1.97 Other | | 0.07405 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368084 ave 368084 max 368084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368084 Ave neighs/atom = 92.021 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.992824792396, Press = 364.006580120984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 148.01278 148.01278 -4.0256787 -4.0256787 294.1287 294.1287 1065531.8 1065531.8 162.14686 162.14686 13000 147.75589 147.75589 -3.0247811 -3.0247811 291.69543 291.69543 1262532.3 1262532.3 137.52701 137.52701 Loop time of 15.2219 on 1 procs for 1000 steps with 4000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.695 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.204 | 14.204 | 14.204 | 0.0 | 93.31 Neigh | 0.56771 | 0.56771 | 0.56771 | 0.0 | 3.73 Comm | 0.07857 | 0.07857 | 0.07857 | 0.0 | 0.52 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3343 | 0.3343 | 0.3343 | 0.0 | 2.20 Other | | 0.03763 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5533 ave 5533 max 5533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309216 ave 309216 max 309216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309216 Ave neighs/atom = 77.304 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.067472386218, Press = 337.459139714466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 147.75589 147.75589 -3.0247811 -3.0247811 291.69543 291.69543 1262532.3 1262532.3 137.52701 137.52701 14000 148.02824 148.02824 -2.9662434 -2.9662434 292.10906 292.10906 1492921.9 1492921.9 112.55345 112.55345 Loop time of 12.3128 on 1 procs for 1000 steps with 4000 atoms Performance: 7.017 ns/day, 3.420 hours/ns, 81.216 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 93.04 Neigh | 0.4411 | 0.4411 | 0.4411 | 0.0 | 3.58 Comm | 0.058055 | 0.058055 | 0.058055 | 0.0 | 0.47 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.32034 | 0.32034 | 0.32034 | 0.0 | 2.60 Other | | 0.03758 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5190 ave 5190 max 5190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262278 ave 262278 max 262278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262278 Ave neighs/atom = 65.5695 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.07849399785, Press = 314.005379530893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 148.02824 148.02824 -2.9662434 -2.9662434 292.10906 292.10906 1492921.9 1492921.9 112.55345 112.55345 15000 148.69787 148.69787 -2.1847177 -2.1847177 291.8926 291.8926 1763520.9 1763520.9 96.491435 96.491435 Loop time of 11.8157 on 1 procs for 1000 steps with 4000 atoms Performance: 7.312 ns/day, 3.282 hours/ns, 84.633 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.763 | 10.763 | 10.763 | 0.0 | 91.09 Neigh | 0.52034 | 0.52034 | 0.52034 | 0.0 | 4.40 Comm | 0.072707 | 0.072707 | 0.072707 | 0.0 | 0.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42171 | 0.42171 | 0.42171 | 0.0 | 3.57 Other | | 0.03774 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221824 ave 221824 max 221824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221824 Ave neighs/atom = 55.456 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.061476257802, Press = 293.262733316744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 148.69787 148.69787 -2.1847177 -2.1847177 291.8926 291.8926 1763520.9 1763520.9 96.491435 96.491435 16000 149.93067 149.93067 -1.8602816 -1.8602816 293.64988 293.64988 2080868.5 2080868.5 81.430002 81.430002 Loop time of 12.2642 on 1 procs for 1000 steps with 4000 atoms Performance: 7.045 ns/day, 3.407 hours/ns, 81.538 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.16 | 11.16 | 11.16 | 0.0 | 90.99 Neigh | 0.55927 | 0.55927 | 0.55927 | 0.0 | 4.56 Comm | 0.089484 | 0.089484 | 0.089484 | 0.0 | 0.73 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41869 | 0.41869 | 0.41869 | 0.0 | 3.41 Other | | 0.03712 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187224 ave 187224 max 187224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187224 Ave neighs/atom = 46.806 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.097918768664, Press = 274.753527885954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.93067 149.93067 -1.8602816 -1.8602816 293.64988 293.64988 2080868.5 2080868.5 81.430002 81.430002 17000 150.85273 150.85273 -1.8459582 -1.8459582 295.40596 295.40596 2454626.3 2454626.3 68.18445 68.18445 Loop time of 7.88852 on 1 procs for 1000 steps with 4000 atoms Performance: 10.953 ns/day, 2.191 hours/ns, 126.766 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0744 | 7.0744 | 7.0744 | 0.0 | 89.68 Neigh | 0.38274 | 0.38274 | 0.38274 | 0.0 | 4.85 Comm | 0.072435 | 0.072435 | 0.072435 | 0.0 | 0.92 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.33604 | 0.33604 | 0.33604 | 0.0 | 4.26 Other | | 0.02287 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4053 ave 4053 max 4053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158330 ave 158330 max 158330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158330 Ave neighs/atom = 39.5825 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.168608732896, Press = 258.204861447743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 150.85273 150.85273 -1.8459582 -1.8459582 295.40596 295.40596 2454626.3 2454626.3 68.18445 68.18445 18000 152.36308 152.36308 -1.4172786 -1.4172786 297.49853 297.49853 2889662.4 2889662.4 58.25125 58.25125 Loop time of 7.94407 on 1 procs for 1000 steps with 4000 atoms Performance: 10.876 ns/day, 2.207 hours/ns, 125.880 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0576 | 7.0576 | 7.0576 | 0.0 | 88.84 Neigh | 0.43638 | 0.43638 | 0.43638 | 0.0 | 5.49 Comm | 0.045112 | 0.045112 | 0.045112 | 0.0 | 0.57 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.36955 | 0.36955 | 0.36955 | 0.0 | 4.65 Other | | 0.03532 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134856 ave 134856 max 134856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134856 Ave neighs/atom = 33.714 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.172299878365, Press = 243.250839493927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 152.36308 152.36308 -1.4172786 -1.4172786 297.49853 297.49853 2889662.4 2889662.4 58.25125 58.25125 19000 149.43306 149.43306 -1.1392286 -1.1392286 291.29231 291.29231 3400310.2 3400310.2 48.395506 48.395506 Loop time of 8.65285 on 1 procs for 1000 steps with 4000 atoms Performance: 9.985 ns/day, 2.404 hours/ns, 115.569 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6855 | 7.6855 | 7.6855 | 0.0 | 88.82 Neigh | 0.41415 | 0.41415 | 0.41415 | 0.0 | 4.79 Comm | 0.073959 | 0.073959 | 0.073959 | 0.0 | 0.85 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45617 | 0.45617 | 0.45617 | 0.0 | 5.27 Other | | 0.023 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3536 ave 3536 max 3536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115158 ave 115158 max 115158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115158 Ave neighs/atom = 28.7895 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.161392927383, Press = 229.744149535624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 149.43306 149.43306 -1.1392286 -1.1392286 291.29231 291.29231 3400310.2 3400310.2 48.395506 48.395506 20000 151.57375 151.57375 -1.1532521 -1.1532521 295.46075 295.46075 3998028 3998028 41.223168 41.223168 Loop time of 5.30362 on 1 procs for 1000 steps with 4000 atoms Performance: 16.291 ns/day, 1.473 hours/ns, 188.550 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.605 | 4.605 | 4.605 | 0.0 | 86.83 Neigh | 0.25874 | 0.25874 | 0.25874 | 0.0 | 4.88 Comm | 0.069785 | 0.069785 | 0.069785 | 0.0 | 1.32 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34231 | 0.34231 | 0.34231 | 0.0 | 6.45 Other | | 0.0277 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98194 ave 98194 max 98194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98194 Ave neighs/atom = 24.5485 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.217884199567, Press = 217.493916713685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 151.57375 151.57375 -1.1532521 -1.1532521 295.46075 295.46075 3998028 3998028 41.223168 41.223168 21000 150.0842 150.0842 -0.74316138 -0.74316138 291.78575 291.78575 4696725.8 4696725.8 35.144001 35.144001 Loop time of 6.24953 on 1 procs for 1000 steps with 4000 atoms Performance: 13.825 ns/day, 1.736 hours/ns, 160.012 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3894 | 5.3894 | 5.3894 | 0.0 | 86.24 Neigh | 0.38362 | 0.38362 | 0.38362 | 0.0 | 6.14 Comm | 0.039266 | 0.039266 | 0.039266 | 0.0 | 0.63 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41518 | 0.41518 | 0.41518 | 0.0 | 6.64 Other | | 0.02201 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82970 ave 82970 max 82970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82970 Ave neighs/atom = 20.7425 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.154002835386, Press = 206.335917067634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 150.0842 150.0842 -0.74316138 -0.74316138 291.78575 291.78575 4696725.8 4696725.8 35.144001 35.144001 22000 148.73307 148.73307 -0.75417086 -0.75417086 289.19321 289.19321 5516007.5 5516007.5 29.295478 29.295478 Loop time of 4.6048 on 1 procs for 1000 steps with 4000 atoms Performance: 18.763 ns/day, 1.279 hours/ns, 217.165 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8637 | 3.8637 | 3.8637 | 0.0 | 83.91 Neigh | 0.35787 | 0.35787 | 0.35787 | 0.0 | 7.77 Comm | 0.069888 | 0.069888 | 0.069888 | 0.0 | 1.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29067 | 0.29067 | 0.29067 | 0.0 | 6.31 Other | | 0.02263 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2992 ave 2992 max 2992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 17.7735 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.178747176519, Press = 196.154934784211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 148.73307 148.73307 -0.75417086 -0.75417086 289.19321 289.19321 5516007.5 5516007.5 29.295478 29.295478 23000 151.31327 151.31327 -0.69649913 -0.69649913 294.0732 294.0732 6473169.5 6473169.5 25.224809 25.224809 Loop time of 4.67321 on 1 procs for 1000 steps with 4000 atoms Performance: 18.488 ns/day, 1.298 hours/ns, 213.986 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8894 | 3.8894 | 3.8894 | 0.0 | 83.23 Neigh | 0.3094 | 0.3094 | 0.3094 | 0.0 | 6.62 Comm | 0.084992 | 0.084992 | 0.084992 | 0.0 | 1.82 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.36781 | 0.36781 | 0.36781 | 0.0 | 7.87 Other | | 0.02159 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836 ave 2836 max 2836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59990 ave 59990 max 59990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59990 Ave neighs/atom = 14.9975 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.180517882804, Press = 186.829763040656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 151.31327 151.31327 -0.69649913 -0.69649913 294.0732 294.0732 6473169.5 6473169.5 25.224809 25.224809 24000 151.44198 151.44198 -0.58424259 -0.58424259 294.10504 294.10504 7593472.3 7593472.3 21.541787 21.541787 Loop time of 3.34262 on 1 procs for 1000 steps with 4000 atoms Performance: 25.848 ns/day, 0.929 hours/ns, 299.166 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.748 | 2.748 | 2.748 | 0.0 | 82.21 Neigh | 0.22922 | 0.22922 | 0.22922 | 0.0 | 6.86 Comm | 0.048663 | 0.048663 | 0.048663 | 0.0 | 1.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29532 | 0.29532 | 0.29532 | 0.0 | 8.83 Other | | 0.02144 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51242 ave 51242 max 51242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51242 Ave neighs/atom = 12.8105 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.129131480934, Press = 178.26702817865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 151.44198 151.44198 -0.58424259 -0.58424259 294.10504 294.10504 7593472.3 7593472.3 21.541787 21.541787 25000 151.70704 151.70704 -0.58690163 -0.58690163 294.62295 294.62295 8906627.7 8906627.7 18.340157 18.340157 Loop time of 3.32023 on 1 procs for 1000 steps with 4000 atoms Performance: 26.022 ns/day, 0.922 hours/ns, 301.184 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7198 | 2.7198 | 2.7198 | 0.0 | 81.92 Neigh | 0.25316 | 0.25316 | 0.25316 | 0.0 | 7.62 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 1.00 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29345 | 0.29345 | 0.29345 | 0.0 | 8.84 Other | | 0.02071 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 10.8805 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.13708713047, Press = 170.387378522169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.21 | 26.21 | 26.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 151.70704 151.70704 -0.58690163 -0.58690163 294.62295 294.62295 8906627.7 8906627.7 18.340157 18.340157 26000 150.57865 150.57865 -0.3783773 -0.3783773 292.03661 292.03661 10437856 10437856 15.613675 15.613675 Loop time of 4.55725 on 1 procs for 1000 steps with 4000 atoms Performance: 18.959 ns/day, 1.266 hours/ns, 219.431 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5276 | 3.5276 | 3.5276 | 0.0 | 77.41 Neigh | 0.35768 | 0.35768 | 0.35768 | 0.0 | 7.85 Comm | 0.081367 | 0.081367 | 0.081367 | 0.0 | 1.79 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.55651 | 0.55651 | 0.55651 | 0.0 | 12.21 Other | | 0.03402 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37364 ave 37364 max 37364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37364 Ave neighs/atom = 9.341 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.11638688786, Press = 163.112352648998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 150.57865 150.57865 -0.3783773 -0.3783773 292.03661 292.03661 10437856 10437856 15.613675 15.613675 27000 151.70524 151.70524 -0.40891047 -0.40891047 294.27513 294.27513 12226206 12226206 13.337975 13.337975 Loop time of 3.29672 on 1 procs for 1000 steps with 4000 atoms Performance: 26.208 ns/day, 0.916 hours/ns, 303.332 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5427 | 2.5427 | 2.5427 | 0.0 | 77.13 Neigh | 0.2356 | 0.2356 | 0.2356 | 0.0 | 7.15 Comm | 0.048361 | 0.048361 | 0.048361 | 0.0 | 1.47 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.43132 | 0.43132 | 0.43132 | 0.0 | 13.08 Other | | 0.03868 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2259 ave 2259 max 2259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31978 ave 31978 max 31978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31978 Ave neighs/atom = 7.9945 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.065199339576, Press = 156.381779619095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 151.70524 151.70524 -0.40891047 -0.40891047 294.27513 294.27513 12226206 12226206 13.337975 13.337975 28000 151.60567 151.60567 -0.32887013 -0.32887013 293.92767 293.92767 14321160 14321160 11.377574 11.377574 Loop time of 2.50964 on 1 procs for 1000 steps with 4000 atoms Performance: 34.427 ns/day, 0.697 hours/ns, 398.463 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9213 | 1.9213 | 1.9213 | 0.0 | 76.56 Neigh | 0.17796 | 0.17796 | 0.17796 | 0.0 | 7.09 Comm | 0.028901 | 0.028901 | 0.028901 | 0.0 | 1.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34711 | 0.34711 | 0.34711 | 0.0 | 13.83 Other | | 0.03431 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2131 ave 2131 max 2131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27326 ave 27326 max 27326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27326 Ave neighs/atom = 6.8315 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.057686257589, Press = 150.144180616855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 151.60567 151.60567 -0.32887013 -0.32887013 293.92767 293.92767 14321160 14321160 11.377574 11.377574 29000 153.9936 153.9936 -0.26729517 -0.26729517 298.42815 298.42815 16774845 16774845 9.846253 9.846253 Loop time of 2.15054 on 1 procs for 1000 steps with 4000 atoms Performance: 40.176 ns/day, 0.597 hours/ns, 464.999 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5915 | 1.5915 | 1.5915 | 0.0 | 74.01 Neigh | 0.17448 | 0.17448 | 0.17448 | 0.0 | 8.11 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 1.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33606 | 0.33606 | 0.33606 | 0.0 | 15.63 Other | | 0.02045 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2007 ave 2007 max 2007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 5.853 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.089833014234, Press = 144.351029516052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 153.9936 153.9936 -0.26729517 -0.26729517 298.42815 298.42815 16774845 16774845 9.846253 9.846253 30000 151.31961 151.31961 -0.22038901 -0.22038901 293.16441 293.16441 19634404 19634404 8.2806781 8.2806781 Loop time of 2.43866 on 1 procs for 1000 steps with 4000 atoms Performance: 35.429 ns/day, 0.677 hours/ns, 410.062 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7942 | 1.7942 | 1.7942 | 0.0 | 73.57 Neigh | 0.20763 | 0.20763 | 0.20763 | 0.0 | 8.51 Comm | 0.039482 | 0.039482 | 0.039482 | 0.0 | 1.62 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.35767 | 0.35767 | 0.35767 | 0.0 | 14.67 Other | | 0.03963 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1870 ave 1870 max 1870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20012 ave 20012 max 20012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20012 Ave neighs/atom = 5.003 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.069514544877, Press = 138.956295080694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 151.31961 151.31961 -0.22038901 -0.22038901 293.16441 293.16441 19634404 19634404 8.2806781 8.2806781 31000 149.68069 149.68069 -0.19682136 -0.19682136 289.9482 289.9482 22978952 22978952 6.9782244 6.9782244 Loop time of 2.01303 on 1 procs for 1000 steps with 4000 atoms Performance: 42.920 ns/day, 0.559 hours/ns, 496.765 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 72.48 Neigh | 0.16377 | 0.16377 | 0.16377 | 0.0 | 8.14 Comm | 0.026653 | 0.026653 | 0.026653 | 0.0 | 1.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34087 | 0.34087 | 0.34087 | 0.0 | 16.93 Other | | 0.02272 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17096 ave 17096 max 17096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17096 Ave neighs/atom = 4.274 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.078437501451, Press = 133.925527913149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 149.68069 149.68069 -0.19682136 -0.19682136 289.9482 289.9482 22978952 22978952 6.9782244 6.9782244 32000 150.24123 150.24123 -0.17347337 -0.17347337 290.98744 290.98744 26883729 26883729 5.9949648 5.9949648 Loop time of 2.08153 on 1 procs for 1000 steps with 4000 atoms Performance: 41.508 ns/day, 0.578 hours/ns, 480.416 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4281 | 1.4281 | 1.4281 | 0.0 | 68.61 Neigh | 0.18201 | 0.18201 | 0.18201 | 0.0 | 8.74 Comm | 0.054033 | 0.054033 | 0.054033 | 0.0 | 2.60 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38346 | 0.38346 | 0.38346 | 0.0 | 18.42 Other | | 0.03392 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14498 ave 14498 max 14498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14498 Ave neighs/atom = 3.6245 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.089417200138, Press = 129.224838677634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 150.24123 150.24123 -0.17347337 -0.17347337 290.98744 290.98744 26883729 26883729 5.9949648 5.9949648 33000 147.58548 147.58548 -0.06264277 -0.06264277 285.6353 285.6353 31420129 31420129 5.0401373 5.0401373 Loop time of 1.8488 on 1 procs for 1000 steps with 4000 atoms Performance: 46.733 ns/day, 0.514 hours/ns, 540.890 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3502 | 1.3502 | 1.3502 | 0.0 | 73.03 Neigh | 0.12941 | 0.12941 | 0.12941 | 0.0 | 7.00 Comm | 0.024437 | 0.024437 | 0.024437 | 0.0 | 1.32 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.32557 | 0.32557 | 0.32557 | 0.0 | 17.61 Other | | 0.01913 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1602 ave 1602 max 1602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12398 ave 12398 max 12398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12398 Ave neighs/atom = 3.0995 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.017732282111, Press = 124.82327742874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.38 | 26.38 | 26.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 147.58548 147.58548 -0.06264277 -0.06264277 285.6353 285.6353 31420129 31420129 5.0401373 5.0401373 34000 147.07826 147.07826 -0.086800548 -0.086800548 284.70079 284.70079 36726408 36726408 4.3007674 4.3007674 Loop time of 1.76475 on 1 procs for 1000 steps with 4000 atoms Performance: 48.959 ns/day, 0.490 hours/ns, 566.652 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1798 | 1.1798 | 1.1798 | 0.0 | 66.85 Neigh | 0.13283 | 0.13283 | 0.13283 | 0.0 | 7.53 Comm | 0.027918 | 0.027918 | 0.027918 | 0.0 | 1.58 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.39407 | 0.39407 | 0.39407 | 0.0 | 22.33 Other | | 0.03014 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1523 ave 1523 max 1523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10644 Ave neighs/atom = 2.661 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.975829731762, Press = 120.697431797579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.4 | 26.4 | 26.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 147.07826 147.07826 -0.086800548 -0.086800548 284.70079 284.70079 36726408 36726408 4.3007674 4.3007674 35000 151.87838 151.87838 -0.10960021 -0.10960021 294.03105 294.03105 42924508 42924508 3.7869684 3.7869684 Loop time of 1.61925 on 1 procs for 1000 steps with 4000 atoms Performance: 53.358 ns/day, 0.450 hours/ns, 617.568 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 66.33 Neigh | 0.15567 | 0.15567 | 0.15567 | 0.0 | 9.61 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 2.40 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33099 | 0.33099 | 0.33099 | 0.0 | 20.44 Other | | 0.01963 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1439 ave 1439 max 1439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9176 ave 9176 max 9176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9176 Ave neighs/atom = 2.294 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.970951522363, Press = 116.823278541481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 151.87838 151.87838 -0.10960021 -0.10960021 294.03105 294.03105 42924508 42924508 3.7869684 3.7869684 36000 151.81649 151.81649 -0.097245782 -0.097245782 293.88742 293.88742 50142428 50142428 3.2376263 3.2376263 Loop time of 1.44786 on 1 procs for 1000 steps with 4000 atoms Performance: 59.674 ns/day, 0.402 hours/ns, 690.673 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94357 | 0.94357 | 0.94357 | 0.0 | 65.17 Neigh | 0.15937 | 0.15937 | 0.15937 | 0.0 | 11.01 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 1.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29055 | 0.29055 | 0.29055 | 0.0 | 20.07 Other | | 0.03191 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7866 Ave neighs/atom = 1.9665 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.930397355455, Press = 113.178724362061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.49 | 26.49 | 26.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.81649 151.81649 -0.097245782 -0.097245782 293.88742 293.88742 50142428 50142428 3.2376263 3.2376263 37000 152.05074 152.05074 -0.079547969 -0.079547969 294.30636 294.30636 58570931 58570931 2.7744958 2.7744958 Loop time of 1.30837 on 1 procs for 1000 steps with 4000 atoms Performance: 66.037 ns/day, 0.363 hours/ns, 764.312 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85479 | 0.85479 | 0.85479 | 0.0 | 65.33 Neigh | 0.10558 | 0.10558 | 0.10558 | 0.0 | 8.07 Comm | 0.020819 | 0.020819 | 0.020819 | 0.0 | 1.59 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30897 | 0.30897 | 0.30897 | 0.0 | 23.62 Other | | 0.01815 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1282 ave 1282 max 1282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6844 ave 6844 max 6844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6844 Ave neighs/atom = 1.711 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913849405676, Press = 109.745854422654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 152.05074 152.05074 -0.079547969 -0.079547969 294.30636 294.30636 58570931 58570931 2.7744958 2.7744958 38000 153.61399 153.61399 -0.078172013 -0.078172013 297.32792 297.32792 68404282 68404282 2.3998525 2.3998525 Loop time of 1.27546 on 1 procs for 1000 steps with 4000 atoms Performance: 67.740 ns/day, 0.354 hours/ns, 784.031 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77244 | 0.77244 | 0.77244 | 0.0 | 60.56 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 8.67 Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 4.23 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.30767 | 0.30767 | 0.30767 | 0.0 | 24.12 Other | | 0.03083 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1220 ave 1220 max 1220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5868 Ave neighs/atom = 1.467 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903730897108, Press = 106.507487656783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.61399 153.61399 -0.078172013 -0.078172013 297.32792 297.32792 68404282 68404282 2.3998525 2.3998525 39000 147.84534 147.84534 -0.004128187 -0.004128187 286.02482 286.02482 79882681 79882681 1.9844406 1.9844406 Loop time of 1.21158 on 1 procs for 1000 steps with 4000 atoms Performance: 71.312 ns/day, 0.337 hours/ns, 825.365 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70302 | 0.70302 | 0.70302 | 0.0 | 58.02 Neigh | 0.13276 | 0.13276 | 0.13276 | 0.0 | 10.96 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 1.61 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.32648 | 0.32648 | 0.32648 | 0.0 | 26.95 Other | | 0.0298 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1124 ave 1124 max 1124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5072 ave 5072 max 5072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5072 Ave neighs/atom = 1.268 Neighbor list builds = 44 Dangerous builds = 0 if "${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 79882680.8343113 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:16:59