# 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 ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00115609 secs variable mass_converted equal 20.1797*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 35.564309 35.564309 -105.63002 -105.63002 273.15 273.15 75482.446 75482.446 1997.9759 1997.9759 1000 114.83152 114.83152 -27.362916 -27.362916 275.08478 275.08478 111505.68 111505.68 3955.5369 3955.5369 Loop time of 216.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.173 hours/ns, 4.616 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.9 | 211.9 | 211.9 | 0.0 | 97.82 Neigh | 3.993 | 3.993 | 3.993 | 0.0 | 1.84 Comm | 0.36853 | 0.36853 | 0.36853 | 0.0 | 0.17 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.3129 | 0.3129 | 0.3129 | 0.0 | 0.14 Other | | 0.05076 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17470 ave 17470 max 17470 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: 3.53622e+06 ave 3.53622e+06 max 3.53622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3536224 Ave neighs/atom = 884.056 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 114.83152 114.83152 -27.362916 -27.362916 275.08478 275.08478 111505.68 111505.68 3955.5369 3955.5369 2000 117.72832 117.72832 -23.770912 -23.770912 273.73986 273.73986 151666.79 151666.79 2047.5042 2047.5042 Loop time of 136.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.786 hours/ns, 7.351 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.61 | 131.61 | 131.61 | 0.0 | 96.75 Neigh | 3.7687 | 3.7687 | 3.7687 | 0.0 | 2.77 Comm | 0.2711 | 0.2711 | 0.2711 | 0.0 | 0.20 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.34051 | 0.34051 | 0.34051 | 0.0 | 0.25 Other | | 0.03569 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14956 ave 14956 max 14956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.58281e+06 ave 2.58281e+06 max 2.58281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2582812 Ave neighs/atom = 645.703 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 117.72832 117.72832 -23.770912 -23.770912 273.73986 273.73986 151666.79 151666.79 2047.5042 2047.5042 3000 121.15836 121.15836 -20.520166 -20.520166 274.08672 274.08672 194426.48 194426.48 1284.8958 1284.8958 Loop time of 103.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.707 hours/ns, 9.676 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.37 | 100.37 | 100.37 | 0.0 | 97.13 Neigh | 2.3506 | 2.3506 | 2.3506 | 0.0 | 2.27 Comm | 0.19438 | 0.19438 | 0.19438 | 0.0 | 0.19 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.39259 | 0.39259 | 0.39259 | 0.0 | 0.38 Other | | 0.03271 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13252 ave 13252 max 13252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.029e+06 ave 2.029e+06 max 2.029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2029000 Ave neighs/atom = 507.25 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 121.15836 121.15836 -20.520166 -20.520166 274.08672 274.08672 194426.48 194426.48 1284.8958 1284.8958 4000 124.22265 124.22265 -17.395834 -17.395834 273.97056 273.97056 242269.16 242269.16 891.93782 891.93782 Loop time of 109.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.302 hours/ns, 9.167 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.35 | 105.35 | 105.35 | 0.0 | 96.58 Neigh | 3.0558 | 3.0558 | 3.0558 | 0.0 | 2.80 Comm | 0.18886 | 0.18886 | 0.18886 | 0.0 | 0.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.43316 | 0.43316 | 0.43316 | 0.0 | 0.40 Other | | 0.05725 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11954 ave 11954 max 11954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.62216e+06 ave 1.62216e+06 max 1.62216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1622164 Ave neighs/atom = 405.541 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 124.22265 124.22265 -17.395834 -17.395834 273.97056 273.97056 242269.16 242269.16 891.93782 891.93782 5000 126.61876 126.61876 -13.897559 -13.897559 271.83835 271.83835 297953.26 297953.26 675.93643 675.93643 Loop time of 90.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.156 hours/ns, 11.042 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.548 | 87.548 | 87.548 | 0.0 | 96.67 Neigh | 2.2767 | 2.2767 | 2.2767 | 0.0 | 2.51 Comm | 0.22698 | 0.22698 | 0.22698 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.46463 | 0.46463 | 0.46463 | 0.0 | 0.51 Other | | 0.04446 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10771 ave 10771 max 10771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.31529e+06 ave 1.31529e+06 max 1.31529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1315292 Ave neighs/atom = 328.823 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.307167464223, Press = 681.174787161558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 126.61876 126.61876 -13.897559 -13.897559 271.83835 271.83835 297953.26 297953.26 675.93643 675.93643 6000 130.86649 130.86649 -12.196494 -12.196494 276.76504 276.76504 362663.71 362663.71 515.04693 515.04693 Loop time of 52.36 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.544 hours/ns, 19.099 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.71 | 50.71 | 50.71 | 0.0 | 96.85 Neigh | 1.1204 | 1.1204 | 1.1204 | 0.0 | 2.14 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.28 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 0.68 Other | | 0.02963 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9699 ave 9699 max 9699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07811e+06 ave 1.07811e+06 max 1.07811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1078110 Ave neighs/atom = 269.527 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.132953973819, Press = 602.295324476249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 130.86649 130.86649 -12.196494 -12.196494 276.76504 276.76504 362663.71 362663.71 515.04693 515.04693 7000 131.55311 131.55311 -10.234139 -10.234139 274.29705 274.29705 437820.82 437820.82 406.7783 406.7783 Loop time of 52.5604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.600 hours/ns, 19.026 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.696 | 50.696 | 50.696 | 0.0 | 96.45 Neigh | 1.3186 | 1.3186 | 1.3186 | 0.0 | 2.51 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37177 | 0.37177 | 0.37177 | 0.0 | 0.71 Other | | 0.04431 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8829 ave 8829 max 8829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897524 ave 897524 max 897524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897524 Ave neighs/atom = 224.381 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.133591510786, Press = 535.213288298333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 131.55311 131.55311 -10.234139 -10.234139 274.29705 274.29705 437820.82 437820.82 406.7783 406.7783 8000 133.26536 133.26536 -8.0303048 -8.0303048 273.34605 273.34605 526290.21 526290.21 333.31165 333.31165 Loop time of 33.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.428 hours/ns, 29.462 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.478 | 32.478 | 32.478 | 0.0 | 95.69 Neigh | 1.0057 | 1.0057 | 1.0057 | 0.0 | 2.96 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31125 | 0.31125 | 0.31125 | 0.0 | 0.92 Other | | 0.02859 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 743990 ave 743990 max 743990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743990 Ave neighs/atom = 185.998 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.132741826088, Press = 482.459767080405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 133.26536 133.26536 -8.0303048 -8.0303048 273.34605 273.34605 526290.21 526290.21 333.31165 333.31165 9000 133.20677 133.20677 -6.9799594 -6.9799594 271.20073 271.20073 629247.27 629247.27 267.59904 267.59904 Loop time of 34.1896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.497 hours/ns, 29.249 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.691 | 32.691 | 32.691 | 0.0 | 95.62 Neigh | 0.98907 | 0.98907 | 0.98907 | 0.0 | 2.89 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37308 | 0.37308 | 0.37308 | 0.0 | 1.09 Other | | 0.02816 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7606 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620392 ave 620392 max 620392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620392 Ave neighs/atom = 155.098 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.137926377427, Press = 437.395143781572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 133.20677 133.20677 -6.9799594 -6.9799594 271.20073 271.20073 629247.27 629247.27 267.59904 267.59904 10000 134.22632 134.22632 -5.8194907 -5.8194907 270.92812 270.92812 750137.56 750137.56 219.76943 219.76943 Loop time of 38.3118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.642 hours/ns, 26.102 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.405 | 36.405 | 36.405 | 0.0 | 95.02 Neigh | 1.2031 | 1.2031 | 1.2031 | 0.0 | 3.14 Comm | 0.16851 | 0.16851 | 0.16851 | 0.0 | 0.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.44932 | 0.44932 | 0.44932 | 0.0 | 1.17 Other | | 0.0856 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519526 ave 519526 max 519526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519526 Ave neighs/atom = 129.881 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.014493475468, Press = 399.517550899751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 134.22632 134.22632 -5.8194907 -5.8194907 270.92812 270.92812 750137.56 750137.56 219.76943 219.76943 11000 135.15394 135.15394 -4.7648839 -4.7648839 270.68246 270.68246 891182.34 891182.34 182.56169 182.56169 Loop time of 20.6907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.331 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.675 | 19.675 | 19.675 | 0.0 | 95.09 Neigh | 0.61069 | 0.61069 | 0.61069 | 0.0 | 2.95 Comm | 0.098912 | 0.098912 | 0.098912 | 0.0 | 0.48 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26718 | 0.26718 | 0.26718 | 0.0 | 1.29 Other | | 0.0391 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6475 ave 6475 max 6475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436734 ave 436734 max 436734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436734 Ave neighs/atom = 109.183 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.778203785487, Press = 366.765540241553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 135.15394 135.15394 -4.7648839 -4.7648839 270.68246 270.68246 891182.34 891182.34 182.56169 182.56169 12000 136.32807 136.32807 -4.0234021 -4.0234021 271.51943 271.51943 1056435.9 1056435.9 152.11415 152.11415 Loop time of 17.0952 on 1 procs for 1000 steps with 4000 atoms Performance: 5.054 ns/day, 4.749 hours/ns, 58.496 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.122 | 16.122 | 16.122 | 0.0 | 94.31 Neigh | 0.56663 | 0.56663 | 0.56663 | 0.0 | 3.31 Comm | 0.072284 | 0.072284 | 0.072284 | 0.0 | 0.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29874 | 0.29874 | 0.29874 | 0.0 | 1.75 Other | | 0.03546 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370390 ave 370390 max 370390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370390 Ave neighs/atom = 92.5975 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.587175292865, Press = 338.441967217865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 136.32807 136.32807 -4.0234021 -4.0234021 271.51943 271.51943 1056435.9 1056435.9 152.11415 152.11415 13000 136.61931 136.61931 -3.1373928 -3.1373928 270.36881 270.36881 1250106.4 1250106.4 127.43595 127.43595 Loop time of 19.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.348 hours/ns, 51.941 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.905 | 17.905 | 17.905 | 0.0 | 93.00 Neigh | 0.69985 | 0.69985 | 0.69985 | 0.0 | 3.64 Comm | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.47259 | 0.47259 | 0.47259 | 0.0 | 2.45 Other | | 0.02717 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313488 ave 313488 max 313488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313488 Ave neighs/atom = 78.372 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.467447008133, Press = 313.715054336957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 136.61931 136.61931 -3.1373928 -3.1373928 270.36881 270.36881 1250106.4 1250106.4 127.43595 127.43595 14000 138.21682 138.21682 -2.5194467 -2.5194467 272.26385 272.26385 1478023.2 1478023.2 109.62988 109.62988 Loop time of 13.2375 on 1 procs for 1000 steps with 4000 atoms Performance: 6.527 ns/day, 3.677 hours/ns, 75.543 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.332 | 12.332 | 12.332 | 0.0 | 93.16 Neigh | 0.48659 | 0.48659 | 0.48659 | 0.0 | 3.68 Comm | 0.072637 | 0.072637 | 0.072637 | 0.0 | 0.55 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31635 | 0.31635 | 0.31635 | 0.0 | 2.39 Other | | 0.02979 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5192 ave 5192 max 5192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264836 ave 264836 max 264836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264836 Ave neighs/atom = 66.209 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.392027484086, Press = 292.031346703885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.21682 138.21682 -2.5194467 -2.5194467 272.26385 272.26385 1478023.2 1478023.2 109.62988 109.62988 15000 137.79587 137.79587 -2.7007604 -2.7007604 271.80027 271.80027 1746195.9 1746195.9 87.980619 87.980619 Loop time of 11.5004 on 1 procs for 1000 steps with 4000 atoms Performance: 7.513 ns/day, 3.195 hours/ns, 86.953 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 91.66 Neigh | 0.53789 | 0.53789 | 0.53789 | 0.0 | 4.68 Comm | 0.055716 | 0.055716 | 0.055716 | 0.0 | 0.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34069 | 0.34069 | 0.34069 | 0.0 | 2.96 Other | | 0.02445 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4863 ave 4863 max 4863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223906 ave 223906 max 223906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223906 Ave neighs/atom = 55.9765 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.440762271883, Press = 272.834312124943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 137.79587 137.79587 -2.7007604 -2.7007604 271.80027 271.80027 1746195.9 1746195.9 87.980619 87.980619 16000 137.07654 137.07654 -2.1265422 -2.1265422 269.29779 269.29779 2060034 2060034 74.591925 74.591925 Loop time of 17.0968 on 1 procs for 1000 steps with 4000 atoms Performance: 5.054 ns/day, 4.749 hours/ns, 58.491 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.605 | 15.605 | 15.605 | 0.0 | 91.28 Neigh | 0.70219 | 0.70219 | 0.70219 | 0.0 | 4.11 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.65 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.64434 | 0.64434 | 0.64434 | 0.0 | 3.77 Other | | 0.03321 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190566 ave 190566 max 190566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190566 Ave neighs/atom = 47.6415 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.494806104619, Press = 255.676693933155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 137.07654 137.07654 -2.1265422 -2.1265422 269.29779 269.29779 2060034 2060034 74.591925 74.591925 17000 136.40127 136.40127 -1.9113769 -1.9113769 267.57519 267.57519 2428311.6 2428311.6 62.235715 62.235715 Loop time of 9.49714 on 1 procs for 1000 steps with 4000 atoms Performance: 9.097 ns/day, 2.638 hours/ns, 105.295 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6282 | 8.6282 | 8.6282 | 0.0 | 90.85 Neigh | 0.36432 | 0.36432 | 0.36432 | 0.0 | 3.84 Comm | 0.07007 | 0.07007 | 0.07007 | 0.0 | 0.74 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41046 | 0.41046 | 0.41046 | 0.0 | 4.32 Other | | 0.02399 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4170 ave 4170 max 4170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161338 ave 161338 max 161338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161338 Ave neighs/atom = 40.3345 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.570783830572, Press = 240.295802749612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 136.40127 136.40127 -1.9113769 -1.9113769 267.57519 267.57519 2428311.6 2428311.6 62.235715 62.235715 18000 140.10258 140.10258 -1.5378668 -1.5378668 274.01306 274.01306 2858251.3 2858251.3 54.227185 54.227185 Loop time of 7.32275 on 1 procs for 1000 steps with 4000 atoms Performance: 11.799 ns/day, 2.034 hours/ns, 136.561 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5914 | 6.5914 | 6.5914 | 0.0 | 90.01 Neigh | 0.31805 | 0.31805 | 0.31805 | 0.0 | 4.34 Comm | 0.046652 | 0.046652 | 0.046652 | 0.0 | 0.64 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34323 | 0.34323 | 0.34323 | 0.0 | 4.69 Other | | 0.02341 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3936 ave 3936 max 3936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137308 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 34.327 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.527543189062, Press = 226.420338474898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 140.10258 140.10258 -1.5378668 -1.5378668 274.01306 274.01306 2858251.3 2858251.3 54.227185 54.227185 19000 140.51336 140.51336 -1.1731781 -1.1731781 274.10222 274.10222 3361154.4 3361154.4 46.137618 46.137618 Loop time of 6.84476 on 1 procs for 1000 steps with 4000 atoms Performance: 12.623 ns/day, 1.901 hours/ns, 146.097 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0802 | 6.0802 | 6.0802 | 0.0 | 88.83 Neigh | 0.31472 | 0.31472 | 0.31472 | 0.0 | 4.60 Comm | 0.059697 | 0.059697 | 0.059697 | 0.0 | 0.87 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36731 | 0.36731 | 0.36731 | 0.0 | 5.37 Other | | 0.02276 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3679 ave 3679 max 3679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116692 ave 116692 max 116692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116692 Ave neighs/atom = 29.173 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.524265280994, Press = 213.864646854585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 140.51336 140.51336 -1.1731781 -1.1731781 274.10222 274.10222 3361154.4 3361154.4 46.137618 46.137618 20000 142.18394 142.18394 -0.97446399 -0.97446399 276.94964 276.94964 3952444.5 3952444.5 39.663539 39.663539 Loop time of 6.65341 on 1 procs for 1000 steps with 4000 atoms Performance: 12.986 ns/day, 1.848 hours/ns, 150.299 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7508 | 5.7508 | 5.7508 | 0.0 | 86.43 Neigh | 0.38313 | 0.38313 | 0.38313 | 0.0 | 5.76 Comm | 0.065972 | 0.065972 | 0.065972 | 0.0 | 0.99 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.43043 | 0.43043 | 0.43043 | 0.0 | 6.47 Other | | 0.02305 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3466 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99490 ave 99490 max 99490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99490 Ave neighs/atom = 24.8725 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.582916296292, Press = 202.49262851772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 142.18394 142.18394 -0.97446399 -0.97446399 276.94964 276.94964 3952444.5 3952444.5 39.663539 39.663539 21000 139.56255 139.56255 -1.0311986 -1.0311986 271.98813 271.98813 4647421.6 4647421.6 32.734699 32.734699 Loop time of 5.30261 on 1 procs for 1000 steps with 4000 atoms Performance: 16.294 ns/day, 1.473 hours/ns, 188.586 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5969 | 4.5969 | 4.5969 | 0.0 | 86.69 Neigh | 0.27377 | 0.27377 | 0.27377 | 0.0 | 5.16 Comm | 0.053266 | 0.053266 | 0.053266 | 0.0 | 1.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34315 | 0.34315 | 0.34315 | 0.0 | 6.47 Other | | 0.03544 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84534 ave 84534 max 84534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84534 Ave neighs/atom = 21.1335 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.647369527586, Press = 192.14577016392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 139.56255 139.56255 -1.0311986 -1.0311986 271.98813 271.98813 4647421.6 4647421.6 32.734699 32.734699 22000 138.10964 138.10964 -0.91862882 -0.91862882 268.95961 268.95961 5454483.9 5454483.9 27.428541 27.428541 Loop time of 3.99139 on 1 procs for 1000 steps with 4000 atoms Performance: 21.647 ns/day, 1.109 hours/ns, 250.539 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3432 | 3.3432 | 3.3432 | 0.0 | 83.76 Neigh | 0.29565 | 0.29565 | 0.29565 | 0.0 | 7.41 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.98 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.2916 | 0.2916 | 0.2916 | 0.0 | 7.31 Other | | 0.02191 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3022 ave 3022 max 3022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71692 ave 71692 max 71692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71692 Ave neighs/atom = 17.923 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.551474757042, Press = 182.674630165332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 138.10964 138.10964 -0.91862882 -0.91862882 268.95961 268.95961 5454483.9 5454483.9 27.428541 27.428541 23000 140.66672 140.66672 -0.75570441 -0.75570441 273.59126 273.59126 6399728.4 6399728.4 23.738976 23.738976 Loop time of 4.59891 on 1 procs for 1000 steps with 4000 atoms Performance: 18.787 ns/day, 1.277 hours/ns, 217.443 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8635 | 3.8635 | 3.8635 | 0.0 | 84.01 Neigh | 0.33894 | 0.33894 | 0.33894 | 0.0 | 7.37 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 0.79 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.33795 | 0.33795 | 0.33795 | 0.0 | 7.35 Other | | 0.02204 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2784 ave 2784 max 2784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60702 ave 60702 max 60702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60702 Ave neighs/atom = 15.1755 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.53329844389, Press = 174.001500669742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 140.66672 140.66672 -0.75570441 -0.75570441 273.59126 273.59126 6399728.4 6399728.4 23.738976 23.738976 24000 140.79959 140.79959 -0.63404336 -0.63404336 273.61295 273.61295 7509479.3 7509479.3 20.301418 20.301418 Loop time of 5.16599 on 1 procs for 1000 steps with 4000 atoms Performance: 16.725 ns/day, 1.435 hours/ns, 193.574 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2376 | 4.2376 | 4.2376 | 0.0 | 82.03 Neigh | 0.2961 | 0.2961 | 0.2961 | 0.0 | 5.73 Comm | 0.047996 | 0.047996 | 0.047996 | 0.0 | 0.93 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.52662 | 0.52662 | 0.52662 | 0.0 | 10.19 Other | | 0.0576 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 13.0365 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.541238237296, Press = 166.041358923004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 140.79959 140.79959 -0.63404336 -0.63404336 273.61295 273.61295 7509479.3 7509479.3 20.301418 20.301418 25000 142.02283 142.02283 -0.53355742 -0.53355742 275.785 275.785 8807872.2 8807872.2 17.445568 17.445568 Loop time of 2.85038 on 1 procs for 1000 steps with 4000 atoms Performance: 30.312 ns/day, 0.792 hours/ns, 350.830 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3033 | 2.3033 | 2.3033 | 0.0 | 80.81 Neigh | 0.17713 | 0.17713 | 0.17713 | 0.0 | 6.21 Comm | 0.032621 | 0.032621 | 0.032621 | 0.0 | 1.14 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.31582 | 0.31582 | 0.31582 | 0.0 | 11.08 Other | | 0.02144 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2440 ave 2440 max 2440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44686 ave 44686 max 44686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44686 Ave neighs/atom = 11.1715 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.572437749572, Press = 158.711211774736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.2 | 26.2 | 26.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 142.02283 142.02283 -0.53355742 -0.53355742 275.785 275.785 8807872.2 8807872.2 17.445568 17.445568 26000 141.67865 141.67865 -0.51389738 -0.51389738 275.08113 275.08113 10327170 10327170 14.694001 14.694001 Loop time of 2.441 on 1 procs for 1000 steps with 4000 atoms Performance: 35.395 ns/day, 0.678 hours/ns, 409.667 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9681 | 1.9681 | 1.9681 | 0.0 | 80.62 Neigh | 0.15196 | 0.15196 | 0.15196 | 0.0 | 6.23 Comm | 0.031938 | 0.031938 | 0.031938 | 0.0 | 1.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26575 | 0.26575 | 0.26575 | 0.0 | 10.89 Other | | 0.02326 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2317 ave 2317 max 2317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38082 ave 38082 max 38082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38082 Ave neighs/atom = 9.5205 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.627885707063, Press = 151.945398371848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 141.67865 141.67865 -0.51389738 -0.51389738 275.08113 275.08113 10327170 10327170 14.694001 14.694001 27000 142.49493 142.49493 -0.30582772 -0.30582772 276.25775 276.25775 12101898 12101898 12.678385 12.678385 Loop time of 2.24112 on 1 procs for 1000 steps with 4000 atoms Performance: 38.552 ns/day, 0.623 hours/ns, 446.205 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7775 | 1.7775 | 1.7775 | 0.0 | 79.31 Neigh | 0.15106 | 0.15106 | 0.15106 | 0.0 | 6.74 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 1.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26107 | 0.26107 | 0.26107 | 0.0 | 11.65 Other | | 0.02111 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32174 ave 32174 max 32174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32174 Ave neighs/atom = 8.0435 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.643589360524, Press = 145.684143985153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 142.49493 142.49493 -0.30582772 -0.30582772 276.25775 276.25775 12101898 12101898 12.678385 12.678385 28000 139.84151 139.84151 -0.31129839 -0.31129839 271.13511 271.13511 14178069 14178069 10.598052 10.598052 Loop time of 2.66304 on 1 procs for 1000 steps with 4000 atoms Performance: 32.444 ns/day, 0.740 hours/ns, 375.510 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9766 | 1.9766 | 1.9766 | 0.0 | 74.22 Neigh | 0.19908 | 0.19908 | 0.19908 | 0.0 | 7.48 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 1.08 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41218 | 0.41218 | 0.41218 | 0.0 | 15.48 Other | | 0.04635 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27534 ave 27534 max 27534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27534 Ave neighs/atom = 6.8835 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.667424353333, Press = 139.878545418159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 139.84151 139.84151 -0.31129839 -0.31129839 271.13511 271.13511 14178069 14178069 10.598052 10.598052 29000 141.35743 141.35743 -0.22781729 -0.22781729 273.90627 273.90627 16603620 16603620 9.1528537 9.1528537 Loop time of 1.87892 on 1 procs for 1000 steps with 4000 atoms Performance: 45.984 ns/day, 0.522 hours/ns, 532.220 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4087 | 1.4087 | 1.4087 | 0.0 | 74.98 Neigh | 0.12053 | 0.12053 | 0.12053 | 0.0 | 6.41 Comm | 0.04021 | 0.04021 | 0.04021 | 0.0 | 2.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28941 | 0.28941 | 0.28941 | 0.0 | 15.40 Other | | 0.01998 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1962 ave 1962 max 1962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23414 ave 23414 max 23414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23414 Ave neighs/atom = 5.8535 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.682783286568, Press = 134.484437835106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.35743 141.35743 -0.22781729 -0.22781729 273.90627 273.90627 16603620 16603620 9.1528537 9.1528537 30000 142.39805 142.39805 -0.30402126 -0.30402126 276.06683 276.06683 19440411 19440411 7.8208762 7.8208762 Loop time of 1.81914 on 1 procs for 1000 steps with 4000 atoms Performance: 47.495 ns/day, 0.505 hours/ns, 549.711 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3638 | 1.3638 | 1.3638 | 0.0 | 74.97 Neigh | 0.12992 | 0.12992 | 0.12992 | 0.0 | 7.14 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 1.48 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.27847 | 0.27847 | 0.27847 | 0.0 | 15.31 Other | | 0.02003 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1858 ave 1858 max 1858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19968 ave 19968 max 19968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19968 Ave neighs/atom = 4.992 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.711054212247, Press = 129.462704429352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 142.39805 142.39805 -0.30402126 -0.30402126 276.06683 276.06683 19440411 19440411 7.8208762 7.8208762 31000 139.89694 139.89694 -0.23225964 -0.23225964 271.08944 271.08944 22750251 22750251 6.581882 6.581882 Loop time of 1.68863 on 1 procs for 1000 steps with 4000 atoms Performance: 51.166 ns/day, 0.469 hours/ns, 592.197 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 71.19 Neigh | 0.11761 | 0.11761 | 0.11761 | 0.0 | 6.96 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 1.54 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27576 | 0.27576 | 0.27576 | 0.0 | 16.33 Other | | 0.06707 | | | 3.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1763 ave 1763 max 1763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17130 ave 17130 max 17130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17130 Ave neighs/atom = 4.2825 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.741534801563, Press = 124.777923905357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 139.89694 139.89694 -0.23225964 -0.23225964 271.08944 271.08944 22750251 22750251 6.581882 6.581882 32000 141.73149 141.73149 -0.13407298 -0.13407298 274.44856 274.44856 26616767 26616767 5.7157654 5.7157654 Loop time of 1.43059 on 1 procs for 1000 steps with 4000 atoms Performance: 60.395 ns/day, 0.397 hours/ns, 699.014 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 71.89 Neigh | 0.10872 | 0.10872 | 0.10872 | 0.0 | 7.60 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 1.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24936 | 0.24936 | 0.24936 | 0.0 | 17.43 Other | | 0.01934 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1637 ave 1637 max 1637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 3.656 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.757770582122, Press = 120.400478241598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 141.73149 141.73149 -0.13407298 -0.13407298 274.44856 274.44856 26616767 26616767 5.7157654 5.7157654 33000 142.49577 142.49577 -0.17582219 -0.17582219 276.00786 276.00786 31131563 31131563 4.8967577 4.8967577 Loop time of 1.3033 on 1 procs for 1000 steps with 4000 atoms Performance: 66.293 ns/day, 0.362 hours/ns, 767.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90644 | 0.90644 | 0.90644 | 0.0 | 69.55 Neigh | 0.10404 | 0.10404 | 0.10404 | 0.0 | 7.98 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 1.84 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2498 | 0.2498 | 0.2498 | 0.0 | 19.17 Other | | 0.01904 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12436 ave 12436 max 12436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12436 Ave neighs/atom = 3.109 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.766643891279, Press = 116.302642481694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.36 | 26.36 | 26.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 142.49577 142.49577 -0.17582219 -0.17582219 276.00786 276.00786 31131563 31131563 4.8967577 4.8967577 34000 140.70539 140.70539 -0.15328804 -0.15328804 272.50066 272.50066 36401955 36401955 4.1318897 4.1318897 Loop time of 1.23772 on 1 procs for 1000 steps with 4000 atoms Performance: 69.806 ns/day, 0.344 hours/ns, 807.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84967 | 0.84967 | 0.84967 | 0.0 | 68.65 Neigh | 0.096689 | 0.096689 | 0.096689 | 0.0 | 7.81 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 1.83 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24978 | 0.24978 | 0.24978 | 0.0 | 20.18 Other | | 0.01888 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10726 ave 10726 max 10726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10726 Ave neighs/atom = 2.6815 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.772722815197, Press = 112.460147060936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.4 | 26.4 | 26.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 140.70539 140.70539 -0.15328804 -0.15328804 272.50066 272.50066 36401955 36401955 4.1318897 4.1318897 35000 139.93084 139.93084 -0.11627945 -0.11627945 270.93065 270.93065 42567112 42567112 3.5160138 3.5160138 Loop time of 1.20086 on 1 procs for 1000 steps with 4000 atoms Performance: 71.949 ns/day, 0.334 hours/ns, 832.739 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81241 | 0.81241 | 0.81241 | 0.0 | 67.65 Neigh | 0.09877 | 0.09877 | 0.09877 | 0.0 | 8.22 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 1.80 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24922 | 0.24922 | 0.24922 | 0.0 | 20.75 Other | | 0.01884 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9010 ave 9010 max 9010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9010 Ave neighs/atom = 2.2525 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.797623014804, Press = 108.851814022232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.93084 139.93084 -0.11627945 -0.11627945 270.93065 270.93065 42567112 42567112 3.5160138 3.5160138 36000 139.63483 139.63483 -0.12359143 -0.12359143 270.37215 270.37215 49714266 49714266 2.9998454 2.9998454 Loop time of 1.16443 on 1 procs for 1000 steps with 4000 atoms Performance: 74.200 ns/day, 0.323 hours/ns, 858.792 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77416 | 0.77416 | 0.77416 | 0.0 | 66.48 Neigh | 0.098587 | 0.098587 | 0.098587 | 0.0 | 8.47 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 1.83 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25178 | 0.25178 | 0.25178 | 0.0 | 21.62 Other | | 0.0185 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 1.9155 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.749477875671, Press = 105.456719322332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.49 | 26.49 | 26.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 139.63483 139.63483 -0.12359143 -0.12359143 270.37215 270.37215 49714266 49714266 2.9998454 2.9998454 37000 141.11743 141.11743 -0.031471398 -0.031471398 273.06212 273.06212 58070791 58070791 2.604332 2.604332 Loop time of 1.03879 on 1 procs for 1000 steps with 4000 atoms Performance: 83.174 ns/day, 0.289 hours/ns, 962.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66028 | 0.66028 | 0.66028 | 0.0 | 63.56 Neigh | 0.09398 | 0.09398 | 0.09398 | 0.0 | 9.05 Comm | 0.019956 | 0.019956 | 0.019956 | 0.0 | 1.92 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24692 | 0.24692 | 0.24692 | 0.0 | 23.77 Other | | 0.0176 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6532 ave 6532 max 6532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6532 Ave neighs/atom = 1.633 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.736306210286, Press = 102.258773682696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 141.11743 141.11743 -0.031471398 -0.031471398 273.06212 273.06212 58070791 58070791 2.604332 2.604332 38000 140.90583 140.90583 -0.084583241 -0.084583241 272.75552 272.75552 67845292 67845292 2.2187602 2.2187602 Loop time of 1.02442 on 1 procs for 1000 steps with 4000 atoms Performance: 84.341 ns/day, 0.285 hours/ns, 976.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63828 | 0.63828 | 0.63828 | 0.0 | 62.31 Neigh | 0.097325 | 0.097325 | 0.097325 | 0.0 | 9.50 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 1.99 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 24.45 Other | | 0.0179 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1167 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5616 Ave neighs/atom = 1.404 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.746432929228, Press = 99.2420881714309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.90583 140.90583 -0.084583241 -0.084583241 272.75552 272.75552 67845292 67845292 2.2187602 2.2187602 39000 142.78568 142.78568 -0.073047578 -0.073047578 276.3699 276.3699 79238091 79238091 1.9261809 1.9261809 Loop time of 0.980044 on 1 procs for 1000 steps with 4000 atoms Performance: 88.159 ns/day, 0.272 hours/ns, 1020.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59233 | 0.59233 | 0.59233 | 0.0 | 60.44 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 10.43 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 1.98 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.24816 | 0.24816 | 0.24816 | 0.0 | 25.32 Other | | 0.01782 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1129 ave 1129 max 1129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4880 Ave neighs/atom = 1.22 Neighbor list builds = 44 Dangerous builds = 0 if "${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 79238090.6793292 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:17:22