# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.865948021411896*${_u_distance} variable latticeconst_converted equal 2.865948021411896*1 lattice bcc ${latticeconst_converted} lattice bcc 2.8659480214119 Lattice spacing in x,y,z = 2.86595 2.86595 2.86595 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000346899 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23539.9170697229 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*1*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23539.9170697229*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23539.9170697229 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.2492 -8504.2492 -8579.9965 -8579.9965 293.15 293.15 23539.917 23539.917 3437.0527 3437.0527 1000 -8426.7911 -8426.7911 -8502.8622 -8502.8622 294.40318 294.40318 23730.709 23730.709 1770.5311 1770.5311 Loop time of 18.2276 on 1 procs for 1000 steps with 2000 atoms Performance: 4.740 ns/day, 5.063 hours/ns, 54.862 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.823 | 17.823 | 17.823 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13835 | 0.13835 | 0.13835 | 0.0 | 0.76 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2322 | 0.2322 | 0.2322 | 0.0 | 1.27 Other | | 0.03418 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8426.7911 -8426.7911 -8502.8622 -8502.8622 294.40318 294.40318 23730.709 23730.709 1770.5311 1770.5311 2000 -8425.7101 -8425.7101 -8500.1646 -8500.1646 288.14694 288.14694 23740.286 23740.286 1680.0724 1680.0724 Loop time of 19.1696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.166 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.799 | 18.799 | 18.799 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22898 | 0.22898 | 0.22898 | 0.0 | 1.19 Other | | 0.01411 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324184 ave 324184 max 324184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324184 Ave neighs/atom = 162.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.7101 -8425.7101 -8500.1646 -8500.1646 288.14694 288.14694 23740.286 23740.286 1680.0724 1680.0724 3000 -8428.4041 -8428.4041 -8502.0483 -8502.0483 285.01077 285.01077 23746.501 23746.501 742.83184 742.83184 Loop time of 20.1009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.749 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.743 | 19.743 | 19.743 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093245 | 0.093245 | 0.093245 | 0.0 | 0.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22643 | 0.22643 | 0.22643 | 0.0 | 1.13 Other | | 0.03798 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323680 ave 323680 max 323680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323680 Ave neighs/atom = 161.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8428.4041 -8428.4041 -8502.0483 -8502.0483 285.01077 285.01077 23746.501 23746.501 742.83184 742.83184 4000 -8424.5206 -8424.5206 -8500.2549 -8500.2549 293.09941 293.09941 23741.745 23741.745 1222.5117 1222.5117 Loop time of 18.7826 on 1 procs for 1000 steps with 2000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.241 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086894 | 0.086894 | 0.086894 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36859 | 0.36859 | 0.36859 | 0.0 | 1.96 Other | | 0.01421 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323744 ave 323744 max 323744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323744 Ave neighs/atom = 161.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.5206 -8424.5206 -8500.2549 -8500.2549 293.09941 293.09941 23741.745 23741.745 1222.5117 1222.5117 5000 -8428.8057 -8428.8057 -8504.2939 -8504.2939 292.14721 292.14721 23734.315 23734.315 1528.6379 1528.6379 Loop time of 18.7823 on 1 procs for 1000 steps with 2000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.242 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.382 | 18.382 | 18.382 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11683 | 0.11683 | 0.11683 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26936 | 0.26936 | 0.26936 | 0.0 | 1.43 Other | | 0.01393 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323914 ave 323914 max 323914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323914 Ave neighs/atom = 161.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.653815528423, Press = -1759.77168728952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8428.8057 -8428.8057 -8504.2939 -8504.2939 292.14721 292.14721 23734.315 23734.315 1528.6379 1528.6379 6000 -8424.6414 -8424.6414 -8501.2604 -8501.2604 296.52337 296.52337 23752.616 23752.616 456.17034 456.17034 Loop time of 18.3723 on 1 procs for 1000 steps with 2000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.430 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.928 | 17.928 | 17.928 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056937 | 0.056937 | 0.056937 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29321 | 0.29321 | 0.29321 | 0.0 | 1.60 Other | | 0.09444 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324474 ave 324474 max 324474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324474 Ave neighs/atom = 162.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.318206260877, Press = -121.418605870815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8424.6414 -8424.6414 -8501.2604 -8501.2604 296.52337 296.52337 23752.616 23752.616 456.17034 456.17034 7000 -8426.7272 -8426.7272 -8504.1422 -8504.1422 299.60381 299.60381 23747.182 23747.182 572.84702 572.84702 Loop time of 17.9379 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.748 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.491 | 17.491 | 17.491 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097215 | 0.097215 | 0.097215 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31559 | 0.31559 | 0.31559 | 0.0 | 1.76 Other | | 0.03422 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323424 ave 323424 max 323424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323424 Ave neighs/atom = 161.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.249325684428, Press = -41.5282018703084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8426.7272 -8426.7272 -8504.1422 -8504.1422 299.60381 299.60381 23747.182 23747.182 572.84702 572.84702 8000 -8431.1764 -8431.1764 -8503.7255 -8503.7255 280.77258 280.77258 23743.611 23743.611 880.66234 880.66234 Loop time of 18.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.202 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.086 | 18.086 | 18.086 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077179 | 0.077179 | 0.077179 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21227 | 0.21227 | 0.21227 | 0.0 | 1.15 Other | | 0.07409 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323662 ave 323662 max 323662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323662 Ave neighs/atom = 161.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.997186923766, Press = -33.8533302034977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8431.1764 -8431.1764 -8503.7255 -8503.7255 280.77258 280.77258 23743.611 23743.611 880.66234 880.66234 9000 -8425.5304 -8425.5304 -8501.5157 -8501.5157 294.07095 294.07095 23762.709 23762.709 -292.1143 -292.1143 Loop time of 18.1501 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.096 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.768 | 17.768 | 17.768 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19708 | 0.19708 | 0.19708 | 0.0 | 1.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.84 Other | | 0.03345 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324254 ave 324254 max 324254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324254 Ave neighs/atom = 162.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.882124161113, Press = -34.5113002273892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8425.5304 -8425.5304 -8501.5157 -8501.5157 294.07095 294.07095 23762.709 23762.709 -292.1143 -292.1143 10000 -8429.1927 -8429.1927 -8501.7478 -8501.7478 280.79554 280.79554 23771.738 23771.738 -705.76425 -705.76425 Loop time of 16.7121 on 1 procs for 1000 steps with 2000 atoms Performance: 5.170 ns/day, 4.642 hours/ns, 59.837 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.36 | 16.36 | 16.36 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094747 | 0.094747 | 0.094747 | 0.0 | 0.57 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.2137 | 0.2137 | 0.2137 | 0.0 | 1.28 Other | | 0.04369 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323402 ave 323402 max 323402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323402 Ave neighs/atom = 161.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.049821854827, Press = -27.363787400343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8429.1927 -8429.1927 -8501.7478 -8501.7478 280.79554 280.79554 23771.738 23771.738 -705.76425 -705.76425 11000 -8426.2262 -8426.2262 -8501.9078 -8501.9078 292.89587 292.89587 23774.722 23774.722 -1091.089 -1091.089 Loop time of 17.6117 on 1 procs for 1000 steps with 2000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.781 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.228 | 17.228 | 17.228 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.66 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2525 | 0.2525 | 0.2525 | 0.0 | 1.43 Other | | 0.01377 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323328 ave 323328 max 323328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323328 Ave neighs/atom = 161.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.940443225718, Press = -19.7863931771535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8426.2262 -8426.2262 -8501.9078 -8501.9078 292.89587 292.89587 23774.722 23774.722 -1091.089 -1091.089 12000 -8428.4878 -8428.4878 -8504.2658 -8504.2658 293.26886 293.26886 23782.654 23782.654 -1960.5506 -1960.5506 Loop time of 18.0492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.787 ns/day, 5.014 hours/ns, 55.404 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.543 | 17.543 | 17.543 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36418 | 0.36418 | 0.36418 | 0.0 | 2.02 Other | | 0.01388 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323274 ave 323274 max 323274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323274 Ave neighs/atom = 161.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.89233966137, Press = -17.8088238579554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.4878 -8428.4878 -8504.2658 -8504.2658 293.26886 293.26886 23782.654 23782.654 -1960.5506 -1960.5506 13000 -8423.6477 -8423.6477 -8500.9229 -8500.9229 299.06322 299.06322 23804.74 23804.74 -2894.0168 -2894.0168 Loop time of 16.7745 on 1 procs for 1000 steps with 2000 atoms Performance: 5.151 ns/day, 4.660 hours/ns, 59.614 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.553 | 16.553 | 16.553 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035818 | 0.035818 | 0.035818 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17225 | 0.17225 | 0.17225 | 0.0 | 1.03 Other | | 0.01334 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323350 ave 323350 max 323350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323350 Ave neighs/atom = 161.675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.059313824995, Press = -16.6190334235392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8423.6477 -8423.6477 -8500.9229 -8500.9229 299.06322 299.06322 23804.74 23804.74 -2894.0168 -2894.0168 14000 -8426.1355 -8426.1355 -8502.0679 -8502.0679 293.86636 293.86636 23805.766 23805.766 -2987.9172 -2987.9172 Loop time of 18.103 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.029 hours/ns, 55.239 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.699 | 17.699 | 17.699 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17742 | 0.17742 | 0.17742 | 0.0 | 0.98 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21304 | 0.21304 | 0.21304 | 0.0 | 1.18 Other | | 0.01389 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322680 ave 322680 max 322680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322680 Ave neighs/atom = 161.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.331110989154, Press = -11.9951986298521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8426.1355 -8426.1355 -8502.0679 -8502.0679 293.86636 293.86636 23805.766 23805.766 -2987.9172 -2987.9172 15000 -8429.2373 -8429.2373 -8503.1834 -8503.1834 286.17911 286.17911 23789.173 23789.173 -2123.0983 -2123.0983 Loop time of 18.1297 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.158 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.534 | 17.534 | 17.534 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17782 | 0.17782 | 0.17782 | 0.0 | 0.98 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.33429 | 0.33429 | 0.33429 | 0.0 | 1.84 Other | | 0.084 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322716 ave 322716 max 322716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322716 Ave neighs/atom = 161.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.378721233705, Press = -9.52573425962986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8429.2373 -8429.2373 -8503.1834 -8503.1834 286.17911 286.17911 23789.173 23789.173 -2123.0983 -2123.0983 16000 -8425.2211 -8425.2211 -8500.8634 -8500.8634 292.74372 292.74372 23802.418 23802.418 -2743.53 -2743.53 Loop time of 18.1292 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.160 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.604 | 17.604 | 17.604 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13822 | 0.13822 | 0.13822 | 0.0 | 0.76 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33288 | 0.33288 | 0.33288 | 0.0 | 1.84 Other | | 0.05442 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323028 ave 323028 max 323028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323028 Ave neighs/atom = 161.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.598557122638, Press = -8.22412529084001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8425.2211 -8425.2211 -8500.8634 -8500.8634 292.74372 292.74372 23802.418 23802.418 -2743.53 -2743.53 17000 -8428.275 -8428.275 -8503.7613 -8503.7613 292.14004 292.14004 23794.755 23794.755 -2338.5771 -2338.5771 Loop time of 17.4921 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.169 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.025 | 17.025 | 17.025 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13708 | 0.13708 | 0.13708 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25575 | 0.25575 | 0.25575 | 0.0 | 1.46 Other | | 0.07421 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322758 ave 322758 max 322758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322758 Ave neighs/atom = 161.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844103358933, Press = -5.80301344840257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8428.275 -8428.275 -8503.7613 -8503.7613 292.14004 292.14004 23794.755 23794.755 -2338.5771 -2338.5771 18000 -8424.2711 -8424.2711 -8500.515 -8500.515 295.07181 295.07181 23791.127 23791.127 -1802.2411 -1802.2411 Loop time of 16.6452 on 1 procs for 1000 steps with 2000 atoms Performance: 5.191 ns/day, 4.624 hours/ns, 60.077 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.185 | 16.185 | 16.185 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1688 | 0.1688 | 0.1688 | 0.0 | 1.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25801 | 0.25801 | 0.25801 | 0.0 | 1.55 Other | | 0.03377 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323308 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 161.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.964913240171, Press = -5.38381034732859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8424.2711 -8424.2711 -8500.515 -8500.515 295.07181 295.07181 23791.127 23791.127 -1802.2411 -1802.2411 19000 -8428.0079 -8428.0079 -8503.7493 -8503.7493 293.12725 293.12725 23775.651 23775.651 -1223.1612 -1223.1612 Loop time of 17.8667 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.970 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.369 | 17.369 | 17.369 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29565 | 0.29565 | 0.29565 | 0.0 | 1.65 Other | | 0.05393 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322730 ave 322730 max 322730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322730 Ave neighs/atom = 161.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.998203822829, Press = -5.37497485864239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8428.0079 -8428.0079 -8503.7493 -8503.7493 293.12725 293.12725 23775.651 23775.651 -1223.1612 -1223.1612 20000 -8425.9387 -8425.9387 -8502.0516 -8502.0516 294.56462 294.56462 23770.417 23770.417 -489.9125 -489.9125 Loop time of 17.263 on 1 procs for 1000 steps with 2000 atoms Performance: 5.005 ns/day, 4.795 hours/ns, 57.927 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.806 | 16.806 | 16.806 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.86 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27431 | 0.27431 | 0.27431 | 0.0 | 1.59 Other | | 0.03409 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323156 ave 323156 max 323156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323156 Ave neighs/atom = 161.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.087980913348, Press = -6.13182352848065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8425.9387 -8425.9387 -8502.0516 -8502.0516 294.56462 294.56462 23770.417 23770.417 -489.9125 -489.9125 21000 -8425.6828 -8425.6828 -8501.8653 -8501.8653 294.8341 294.8341 23768.664 23768.664 -352.05541 -352.05541 Loop time of 16.1932 on 1 procs for 1000 steps with 2000 atoms Performance: 5.336 ns/day, 4.498 hours/ns, 61.754 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.712 | 15.712 | 15.712 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15238 | 0.15238 | 0.15238 | 0.0 | 0.94 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.29518 | 0.29518 | 0.29518 | 0.0 | 1.82 Other | | 0.03386 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323460 ave 323460 max 323460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323460 Ave neighs/atom = 161.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10857211141, Press = -5.82918196845089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8425.6828 -8425.6828 -8501.8653 -8501.8653 294.8341 294.8341 23768.664 23768.664 -352.05541 -352.05541 22000 -8427.9741 -8427.9741 -8504.0981 -8504.0981 294.60775 294.60775 23764.95 23764.95 -386.20393 -386.20393 Loop time of 16.4844 on 1 procs for 1000 steps with 2000 atoms Performance: 5.241 ns/day, 4.579 hours/ns, 60.664 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.14 | 16.14 | 16.14 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057192 | 0.057192 | 0.057192 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2322 | 0.2322 | 0.2322 | 0.0 | 1.41 Other | | 0.0545 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323586 ave 323586 max 323586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323586 Ave neighs/atom = 161.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.245397356464, Press = -5.48909921711895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8427.9741 -8427.9741 -8504.0981 -8504.0981 294.60775 294.60775 23764.95 23764.95 -386.20393 -386.20393 23000 -8424.9866 -8424.9866 -8500.7386 -8500.7386 293.16773 293.16773 23788.318 23788.318 -1438.713 -1438.713 Loop time of 14.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 5.779 ns/day, 4.153 hours/ns, 66.883 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.547 | 14.547 | 14.547 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13747 | 0.13747 | 0.13747 | 0.0 | 0.92 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21267 | 0.21267 | 0.21267 | 0.0 | 1.42 Other | | 0.05389 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323740 ave 323740 max 323740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323740 Ave neighs/atom = 161.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.272920914354, Press = -2.76580806146398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8424.9866 -8424.9866 -8500.7386 -8500.7386 293.16773 293.16773 23788.318 23788.318 -1438.713 -1438.713 24000 -8429.1572 -8429.1572 -8501.6222 -8501.6222 280.44723 280.44723 23777.762 23777.762 -1166.9596 -1166.9596 Loop time of 14.8894 on 1 procs for 1000 steps with 2000 atoms Performance: 5.803 ns/day, 4.136 hours/ns, 67.162 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.586 | 14.586 | 14.586 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076761 | 0.076761 | 0.076761 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19343 | 0.19343 | 0.19343 | 0.0 | 1.30 Other | | 0.03358 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323012 ave 323012 max 323012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323012 Ave neighs/atom = 161.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.121381397071, Press = -2.11605095862909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8429.1572 -8429.1572 -8501.6222 -8501.6222 280.44723 280.44723 23777.762 23777.762 -1166.9596 -1166.9596 25000 -8426.0197 -8426.0197 -8501.3095 -8501.3095 291.37907 291.37907 23779.707 23779.707 -949.02767 -949.02767 Loop time of 14.145 on 1 procs for 1000 steps with 2000 atoms Performance: 6.108 ns/day, 3.929 hours/ns, 70.696 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.873 | 13.873 | 13.873 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066534 | 0.066534 | 0.066534 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19249 | 0.19249 | 0.19249 | 0.0 | 1.36 Other | | 0.01341 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323034 ave 323034 max 323034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323034 Ave neighs/atom = 161.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.099258622686, Press = -2.66615747861063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8426.0197 -8426.0197 -8501.3095 -8501.3095 291.37907 291.37907 23779.707 23779.707 -949.02767 -949.02767 26000 -8429.5743 -8429.5743 -8503.9811 -8503.9811 287.962 287.962 23770.424 23770.424 -968.13274 -968.13274 Loop time of 13.8793 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.855 hours/ns, 72.050 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.525 | 13.525 | 13.525 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066592 | 0.066592 | 0.066592 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27412 | 0.27412 | 0.27412 | 0.0 | 1.98 Other | | 0.01384 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323376 ave 323376 max 323376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323376 Ave neighs/atom = 161.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.984802480842, Press = -3.320453953389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8429.5743 -8429.5743 -8503.9811 -8503.9811 287.962 287.962 23770.424 23770.424 -968.13274 -968.13274 27000 -8425.1966 -8425.1966 -8500.2999 -8500.2999 290.65753 290.65753 23784.244 23784.244 -1183.1219 -1183.1219 Loop time of 13.6303 on 1 procs for 1000 steps with 2000 atoms Performance: 6.339 ns/day, 3.786 hours/ns, 73.366 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09637 | 0.09637 | 0.09637 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20097 | 0.20097 | 0.20097 | 0.0 | 1.47 Other | | 0.03369 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323672 ave 323672 max 323672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323672 Ave neighs/atom = 161.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90987074611, Press = -3.38905500451915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8425.1966 -8425.1966 -8500.2999 -8500.2999 290.65753 290.65753 23784.244 23784.244 -1183.1219 -1183.1219 28000 -8430.0227 -8430.0227 -8503.2643 -8503.2643 283.45255 283.45255 23775.903 23775.903 -1190.8387 -1190.8387 Loop time of 13.7838 on 1 procs for 1000 steps with 2000 atoms Performance: 6.268 ns/day, 3.829 hours/ns, 72.549 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.518 | 13.518 | 13.518 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077358 | 0.077358 | 0.077358 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17467 | 0.17467 | 0.17467 | 0.0 | 1.27 Other | | 0.0137 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323122 ave 323122 max 323122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323122 Ave neighs/atom = 161.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849182370359, Press = -0.942070296498528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8430.0227 -8430.0227 -8503.2643 -8503.2643 283.45255 283.45255 23775.903 23775.903 -1190.8387 -1190.8387 29000 -8426.2598 -8426.2598 -8502.6484 -8502.6484 295.63169 295.63169 23769.595 23769.595 -523.64849 -523.64849 Loop time of 13.6357 on 1 procs for 1000 steps with 2000 atoms Performance: 6.336 ns/day, 3.788 hours/ns, 73.337 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.249 | 13.249 | 13.249 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1379 | 0.1379 | 0.1379 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2349 | 0.2349 | 0.2349 | 0.0 | 1.72 Other | | 0.01423 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323420 ave 323420 max 323420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323420 Ave neighs/atom = 161.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.757562424219, Press = -0.256297537256641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8426.2598 -8426.2598 -8502.6484 -8502.6484 295.63169 295.63169 23769.595 23769.595 -523.64849 -523.64849 30000 -8429.4196 -8429.4196 -8504.3453 -8504.3453 289.97022 289.97022 23760.405 23760.405 -324.25876 -324.25876 Loop time of 13.4725 on 1 procs for 1000 steps with 2000 atoms Performance: 6.413 ns/day, 3.742 hours/ns, 74.225 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096495 | 0.096495 | 0.096495 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20203 | 0.20203 | 0.20203 | 0.0 | 1.50 Other | | 0.0335 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323668 ave 323668 max 323668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323668 Ave neighs/atom = 161.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.749914687149, Press = -2.14798610968559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8429.4196 -8429.4196 -8504.3453 -8504.3453 289.97022 289.97022 23760.405 23760.405 -324.25876 -324.25876 31000 -8425.0195 -8425.0195 -8501.0718 -8501.0718 294.33009 294.33009 23765.546 23765.546 -111.36257 -111.36257 Loop time of 12.6482 on 1 procs for 1000 steps with 2000 atoms Performance: 6.831 ns/day, 3.513 hours/ns, 79.063 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.365 | 12.365 | 12.365 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097114 | 0.097114 | 0.097114 | 0.0 | 0.77 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17214 | 0.17214 | 0.17214 | 0.0 | 1.36 Other | | 0.01391 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323750 ave 323750 max 323750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323750 Ave neighs/atom = 161.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.660770842472, Press = -2.71969210125993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8425.0195 -8425.0195 -8501.0718 -8501.0718 294.33009 294.33009 23765.546 23765.546 -111.36257 -111.36257 32000 -8429.1615 -8429.1615 -8504.1453 -8504.1453 290.19513 290.19513 23748.768 23748.768 512.93221 512.93221 Loop time of 12.2737 on 1 procs for 1000 steps with 2000 atoms Performance: 7.039 ns/day, 3.409 hours/ns, 81.475 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.984 | 11.984 | 11.984 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.84 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1726 | 0.1726 | 0.1726 | 0.0 | 1.41 Other | | 0.01411 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323614 ave 323614 max 323614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323614 Ave neighs/atom = 161.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.636689542194, Press = -3.3531933801566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8429.1615 -8429.1615 -8504.1453 -8504.1453 290.19513 290.19513 23748.768 23748.768 512.93221 512.93221 33000 -8425.7453 -8425.7453 -8501.9458 -8501.9458 294.90383 294.90383 23739.737 23739.737 1622.3289 1622.3289 Loop time of 12.3279 on 1 procs for 1000 steps with 2000 atoms Performance: 7.008 ns/day, 3.424 hours/ns, 81.117 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.944 | 11.944 | 11.944 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11693 | 0.11693 | 0.11693 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25294 | 0.25294 | 0.25294 | 0.0 | 2.05 Other | | 0.01395 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324044 ave 324044 max 324044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324044 Ave neighs/atom = 162.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.622880851238, Press = -3.1562958898026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8425.7453 -8425.7453 -8501.9458 -8501.9458 294.90383 294.90383 23739.737 23739.737 1622.3289 1622.3289 34000 -8429.7967 -8429.7967 -8504.9411 -8504.9411 290.81652 290.81652 23715.933 23715.933 2793.4541 2793.4541 Loop time of 12.4414 on 1 procs for 1000 steps with 2000 atoms Performance: 6.945 ns/day, 3.456 hours/ns, 80.377 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.137 | 12.137 | 12.137 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077652 | 0.077652 | 0.077652 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2131 | 0.2131 | 0.2131 | 0.0 | 1.71 Other | | 0.01401 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324186 ave 324186 max 324186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324186 Ave neighs/atom = 162.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.545026216119, Press = -2.56793587157475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8429.7967 -8429.7967 -8504.9411 -8504.9411 290.81652 290.81652 23715.933 23715.933 2793.4541 2793.4541 35000 -8426.1025 -8426.1025 -8501.456 -8501.456 291.6259 291.6259 23732.139 23732.139 2094.5991 2094.5991 Loop time of 12.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 7.006 ns/day, 3.426 hours/ns, 81.091 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.948 | 11.948 | 11.948 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096886 | 0.096886 | 0.096886 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27265 | 0.27265 | 0.27265 | 0.0 | 2.21 Other | | 0.01393 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324962 ave 324962 max 324962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324962 Ave neighs/atom = 162.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.530793006808, Press = -2.44852579271215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8426.1025 -8426.1025 -8501.456 -8501.456 291.6259 291.6259 23732.139 23732.139 2094.5991 2094.5991 36000 -8421.9775 -8421.9775 -8499.9486 -8499.9486 301.7561 301.7561 23736.698 23736.698 2271.8263 2271.8263 Loop time of 12.2556 on 1 procs for 1000 steps with 2000 atoms Performance: 7.050 ns/day, 3.404 hours/ns, 81.595 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.992 | 11.992 | 11.992 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056165 | 0.056165 | 0.056165 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19369 | 0.19369 | 0.19369 | 0.0 | 1.58 Other | | 0.01382 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324174 ave 324174 max 324174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324174 Ave neighs/atom = 162.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.53578488543, Press = -2.35591699637288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8421.9775 -8421.9775 -8499.9486 -8499.9486 301.7561 301.7561 23736.698 23736.698 2271.8263 2271.8263 37000 -8427.6292 -8427.6292 -8502.6259 -8502.6259 290.24498 290.24498 23729.635 23729.635 2031.5739 2031.5739 Loop time of 12.2554 on 1 procs for 1000 steps with 2000 atoms Performance: 7.050 ns/day, 3.404 hours/ns, 81.597 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.971 | 11.971 | 11.971 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037715 | 0.037715 | 0.037715 | 0.0 | 0.31 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.2324 | 0.2324 | 0.2324 | 0.0 | 1.90 Other | | 0.01372 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323922 ave 323922 max 323922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323922 Ave neighs/atom = 161.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.629259351714, Press = -2.09273351904214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8427.6292 -8427.6292 -8502.6259 -8502.6259 290.24498 290.24498 23729.635 23729.635 2031.5739 2031.5739 38000 -8426.1465 -8426.1465 -8501.0021 -8501.0021 289.6988 289.6988 23741.507 23741.507 1716.7563 1716.7563 Loop time of 12.2782 on 1 procs for 1000 steps with 2000 atoms Performance: 7.037 ns/day, 3.411 hours/ns, 81.445 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.965 | 11.965 | 11.965 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076836 | 0.076836 | 0.076836 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 1.65 Other | | 0.03356 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324030 ave 324030 max 324030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324030 Ave neighs/atom = 162.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.651755886071, Press = -2.68016212911642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8426.1465 -8426.1465 -8501.0021 -8501.0021 289.6988 289.6988 23741.507 23741.507 1716.7563 1716.7563 39000 -8427.2182 -8427.2182 -8501.5909 -8501.5909 287.82989 287.82989 23746.3 23746.3 1271.4519 1271.4519 Loop time of 8.10469 on 1 procs for 1000 steps with 2000 atoms Performance: 10.660 ns/day, 2.251 hours/ns, 123.385 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9587 | 7.9587 | 7.9587 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03777 | 0.03777 | 0.03777 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.094118 | 0.094118 | 0.094118 | 0.0 | 1.16 Other | | 0.01405 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323924 ave 323924 max 323924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323924 Ave neighs/atom = 161.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.644169073657, Press = -2.78570892788846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8427.2182 -8427.2182 -8501.5909 -8501.5909 287.82989 287.82989 23746.3 23746.3 1271.4519 1271.4519 40000 -8424.2558 -8424.2558 -8501.8407 -8501.8407 300.26154 300.26154 23747.496 23747.496 1123.4966 1123.4966 Loop time of 12.1411 on 1 procs for 1000 steps with 2000 atoms Performance: 7.116 ns/day, 3.373 hours/ns, 82.365 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.734 | 11.734 | 11.734 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09948 | 0.09948 | 0.09948 | 0.0 | 0.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25373 | 0.25373 | 0.25373 | 0.0 | 2.09 Other | | 0.05388 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323754 ave 323754 max 323754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323754 Ave neighs/atom = 161.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.682452102413, Press = -2.76218902984575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8424.2558 -8424.2558 -8501.8407 -8501.8407 300.26154 300.26154 23747.496 23747.496 1123.4966 1123.4966 41000 -8427.4343 -8427.4343 -8503.4883 -8503.4883 294.33648 294.33648 23740.072 23740.072 1324.8144 1324.8144 Loop time of 11.1638 on 1 procs for 1000 steps with 2000 atoms Performance: 7.739 ns/day, 3.101 hours/ns, 89.575 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.776 | 10.776 | 10.776 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098736 | 0.098736 | 0.098736 | 0.0 | 0.88 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27533 | 0.27533 | 0.27533 | 0.0 | 2.47 Other | | 0.01381 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323928 ave 323928 max 323928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323928 Ave neighs/atom = 161.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.734445326071, Press = -2.55899222838143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8427.4343 -8427.4343 -8503.4883 -8503.4883 294.33648 294.33648 23740.072 23740.072 1324.8144 1324.8144 42000 -8425.2061 -8425.2061 -8500.5912 -8500.5912 291.74806 291.74806 23736.824 23736.824 1961.0406 1961.0406 Loop time of 12.4844 on 1 procs for 1000 steps with 2000 atoms Performance: 6.921 ns/day, 3.468 hours/ns, 80.100 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.26 | 12.26 | 12.26 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056996 | 0.056996 | 0.056996 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 1.23 Other | | 0.0142 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324154 ave 324154 max 324154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324154 Ave neighs/atom = 162.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.77089146093, Press = -2.17080111595388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8425.2061 -8425.2061 -8500.5912 -8500.5912 291.74806 291.74806 23736.824 23736.824 1961.0406 1961.0406 43000 -8427.9689 -8427.9689 -8503.8292 -8503.8292 293.58739 293.58739 23707.135 23707.135 3513.6366 3513.6366 Loop time of 11.3953 on 1 procs for 1000 steps with 2000 atoms Performance: 7.582 ns/day, 3.165 hours/ns, 87.755 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.152 | 11.152 | 11.152 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096967 | 0.096967 | 0.096967 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1324 | 0.1324 | 0.1324 | 0.0 | 1.16 Other | | 0.01382 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324114 ave 324114 max 324114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324114 Ave neighs/atom = 162.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.767364969804, Press = -1.88224549785304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8427.9689 -8427.9689 -8503.8292 -8503.8292 293.58739 293.58739 23707.135 23707.135 3513.6366 3513.6366 44000 -8425.0382 -8425.0382 -8501.415 -8501.415 295.58604 295.58604 23729.497 23729.497 2356.2976 2356.2976 Loop time of 13.127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.582 ns/day, 3.646 hours/ns, 76.179 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.761 | 12.761 | 12.761 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057932 | 0.057932 | 0.057932 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21381 | 0.21381 | 0.21381 | 0.0 | 1.63 Other | | 0.09452 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324762 ave 324762 max 324762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324762 Ave neighs/atom = 162.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.716777273543, Press = -2.51160344886098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8425.0382 -8425.0382 -8501.415 -8501.415 295.58604 295.58604 23729.497 23729.497 2356.2976 2356.2976 45000 -8427.759 -8427.759 -8501.5516 -8501.5516 285.58472 285.58472 23731.932 23731.932 2139.9196 2139.9196 Loop time of 13.8022 on 1 procs for 1000 steps with 2000 atoms Performance: 6.260 ns/day, 3.834 hours/ns, 72.452 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.604 | 13.604 | 13.604 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055169 | 0.055169 | 0.055169 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.94 Other | | 0.01301 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324106 ave 324106 max 324106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324106 Ave neighs/atom = 162.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.706106930141, Press = -2.41158162611133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8427.759 -8427.759 -8501.5516 -8501.5516 285.58472 285.58472 23731.932 23731.932 2139.9196 2139.9196 46000 -8424.8086 -8424.8086 -8501.4398 -8501.4398 296.57057 296.57057 23737.21 23737.21 1934.8178 1934.8178 Loop time of 12.2459 on 1 procs for 1000 steps with 2000 atoms Performance: 7.055 ns/day, 3.402 hours/ns, 81.660 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.967 | 11.967 | 11.967 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095757 | 0.095757 | 0.095757 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 1.23 Other | | 0.03338 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324032 ave 324032 max 324032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324032 Ave neighs/atom = 162.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.72279301024, Press = -2.51223937873248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8424.8086 -8424.8086 -8501.4398 -8501.4398 296.57057 296.57057 23737.21 23737.21 1934.8178 1934.8178 47000 -8427.6172 -8427.6172 -8502.6133 -8502.6133 290.2427 290.2427 23746.446 23746.446 1247.2521 1247.2521 Loop time of 12.0404 on 1 procs for 1000 steps with 2000 atoms Performance: 7.176 ns/day, 3.345 hours/ns, 83.054 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.813 | 11.813 | 11.813 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055164 | 0.055164 | 0.055164 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 1.07 Other | | 0.04329 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323860 ave 323860 max 323860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323860 Ave neighs/atom = 161.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.719581344075, Press = -2.66270721799527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8427.6172 -8427.6172 -8502.6133 -8502.6133 290.2427 290.2427 23746.446 23746.446 1247.2521 1247.2521 48000 -8426.5682 -8426.5682 -8502.899 -8502.899 295.40792 295.40792 23751.5 23751.5 770.30092 770.30092 Loop time of 12.1701 on 1 procs for 1000 steps with 2000 atoms Performance: 7.099 ns/day, 3.381 hours/ns, 82.168 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.891 | 11.891 | 11.891 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055759 | 0.055759 | 0.055759 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18933 | 0.18933 | 0.18933 | 0.0 | 1.56 Other | | 0.03376 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323966 ave 323966 max 323966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323966 Ave neighs/atom = 161.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.774740095476, Press = -2.83132050256302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8426.5682 -8426.5682 -8502.899 -8502.899 295.40792 295.40792 23751.5 23751.5 770.30092 770.30092 49000 -8429.5391 -8429.5391 -8504.1577 -8504.1577 288.78168 288.78168 23745.04 23745.04 882.06615 882.06615 Loop time of 11.2413 on 1 procs for 1000 steps with 2000 atoms Performance: 7.686 ns/day, 3.123 hours/ns, 88.958 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.044 | 11.044 | 11.044 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055392 | 0.055392 | 0.055392 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.97 Other | | 0.03291 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323938 ave 323938 max 323938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323938 Ave neighs/atom = 161.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.74912156728, Press = -2.46725604750617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8429.5391 -8429.5391 -8504.1577 -8504.1577 288.78168 288.78168 23745.04 23745.04 882.06615 882.06615 50000 -8426.6033 -8426.6033 -8502.4384 -8502.4384 293.48965 293.48965 23736.451 23736.451 1675.5366 1675.5366 Loop time of 11.628 on 1 procs for 1000 steps with 2000 atoms Performance: 7.430 ns/day, 3.230 hours/ns, 85.999 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075875 | 0.075875 | 0.075875 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22961 | 0.22961 | 0.22961 | 0.0 | 1.97 Other | | 0.01334 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324158 ave 324158 max 324158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324158 Ave neighs/atom = 162.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.738408944159, Press = -3.09806012865642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8426.6033 -8426.6033 -8502.4384 -8502.4384 293.48965 293.48965 23736.451 23736.451 1675.5366 1675.5366 51000 -8426.0384 -8426.0384 -8500.9448 -8500.9448 289.89528 289.89528 23745.592 23745.592 1524.2544 1524.2544 Loop time of 12.1639 on 1 procs for 1000 steps with 2000 atoms Performance: 7.103 ns/day, 3.379 hours/ns, 82.211 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.925 | 11.925 | 11.925 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075135 | 0.075135 | 0.075135 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 1.23 Other | | 0.01323 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324200 ave 324200 max 324200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324200 Ave neighs/atom = 162.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.73656710808, Press = -3.65495669495937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8426.0384 -8426.0384 -8500.9448 -8500.9448 289.89528 289.89528 23745.592 23745.592 1524.2544 1524.2544 52000 -8428.3255 -8428.3255 -8502.1947 -8502.1947 285.88153 285.88153 23746.225 23746.225 1024.2595 1024.2595 Loop time of 12.1309 on 1 procs for 1000 steps with 2000 atoms Performance: 7.122 ns/day, 3.370 hours/ns, 82.434 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.852 | 11.852 | 11.852 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035206 | 0.035206 | 0.035206 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 1.24 Other | | 0.09361 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323978 ave 323978 max 323978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323978 Ave neighs/atom = 161.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.753379518476, Press = -3.73975269136999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8428.3255 -8428.3255 -8502.1947 -8502.1947 285.88153 285.88153 23746.225 23746.225 1024.2595 1024.2595 53000 -8425.6189 -8425.6189 -8503.0124 -8503.0124 299.52064 299.52064 23756.263 23756.263 484.07587 484.07587 Loop time of 9.69688 on 1 procs for 1000 steps with 2000 atoms Performance: 8.910 ns/day, 2.694 hours/ns, 103.126 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4798 | 9.4798 | 9.4798 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035043 | 0.035043 | 0.035043 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 1.54 Other | | 0.03311 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323990 ave 323990 max 323990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323990 Ave neighs/atom = 161.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.698593810783, Press = -3.31893033721007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8425.6189 -8425.6189 -8503.0124 -8503.0124 299.52064 299.52064 23756.263 23756.263 484.07587 484.07587 54000 -8428.0454 -8428.0454 -8502.0246 -8502.0246 286.3072 286.3072 23759.431 23759.431 123.70968 123.70968 Loop time of 8.95295 on 1 procs for 1000 steps with 2000 atoms Performance: 9.650 ns/day, 2.487 hours/ns, 111.695 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8168 | 8.8168 | 8.8168 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034814 | 0.034814 | 0.034814 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.088176 | 0.088176 | 0.088176 | 0.0 | 0.98 Other | | 0.0131 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323544 ave 323544 max 323544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323544 Ave neighs/atom = 161.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.7163619482, Press = -2.75947353287914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8428.0454 -8428.0454 -8502.0246 -8502.0246 286.3072 286.3072 23759.431 23759.431 123.70968 123.70968 55000 -8424.1342 -8424.1342 -8499.9482 -8499.9482 293.40775 293.40775 23756.1 23756.1 955.78251 955.78251 Loop time of 10.7284 on 1 procs for 1000 steps with 2000 atoms Performance: 8.053 ns/day, 2.980 hours/ns, 93.211 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055502 | 0.055502 | 0.055502 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090689 | 0.090689 | 0.090689 | 0.0 | 0.85 Other | | 0.03355 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323314 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 161.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.756644318832, Press = -2.26885534731625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8424.1342 -8424.1342 -8499.9482 -8499.9482 293.40775 293.40775 23756.1 23756.1 955.78251 955.78251 56000 -8427.4606 -8427.4606 -8502.5628 -8502.5628 290.65342 290.65342 23743.254 23743.254 1248.6428 1248.6428 Loop time of 10.638 on 1 procs for 1000 steps with 2000 atoms Performance: 8.122 ns/day, 2.955 hours/ns, 94.002 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.36 | 10.36 | 10.36 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075319 | 0.075319 | 0.075319 | 0.0 | 0.71 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.18921 | 0.18921 | 0.18921 | 0.0 | 1.78 Other | | 0.01348 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323526 ave 323526 max 323526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323526 Ave neighs/atom = 161.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76425168574, Press = -2.09893488962647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8427.4606 -8427.4606 -8502.5628 -8502.5628 290.65342 290.65342 23743.254 23743.254 1248.6428 1248.6428 57000 -8426.6194 -8426.6194 -8502.4272 -8502.4272 293.38388 293.38388 23722.146 23722.146 2962.3364 2962.3364 Loop time of 11.2732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.664 ns/day, 3.131 hours/ns, 88.706 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.934 | 10.934 | 10.934 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0853 | 0.0853 | 0.0853 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22031 | 0.22031 | 0.22031 | 0.0 | 1.95 Other | | 0.03326 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323916 ave 323916 max 323916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323916 Ave neighs/atom = 161.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.74918299577, Press = -2.40019206229864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8426.6194 -8426.6194 -8502.4272 -8502.4272 293.38388 293.38388 23722.146 23722.146 2962.3364 2962.3364 58000 -8426.8202 -8426.8202 -8502.3443 -8502.3443 292.28632 292.28632 23711.612 23711.612 3368.6518 3368.6518 Loop time of 8.37595 on 1 procs for 1000 steps with 2000 atoms Performance: 10.315 ns/day, 2.327 hours/ns, 119.389 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.198 | 8.198 | 8.198 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035304 | 0.035304 | 0.035304 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10936 | 0.10936 | 0.10936 | 0.0 | 1.31 Other | | 0.03327 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324780 ave 324780 max 324780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324780 Ave neighs/atom = 162.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.740994803387, Press = -2.82936714435492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8426.8202 -8426.8202 -8502.3443 -8502.3443 292.28632 292.28632 23711.612 23711.612 3368.6518 3368.6518 59000 -8425.2908 -8425.2908 -8501.5202 -8501.5202 295.01559 295.01559 23731.574 23731.574 2434.64 2434.64 Loop time of 10.4649 on 1 procs for 1000 steps with 2000 atoms Performance: 8.256 ns/day, 2.907 hours/ns, 95.557 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.097 | 10.097 | 10.097 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09536 | 0.09536 | 0.09536 | 0.0 | 0.91 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23917 | 0.23917 | 0.23917 | 0.0 | 2.29 Other | | 0.03335 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324418 ave 324418 max 324418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324418 Ave neighs/atom = 162.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.761145036574, Press = -2.69837053879954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8425.2908 -8425.2908 -8501.5202 -8501.5202 295.01559 295.01559 23731.574 23731.574 2434.64 2434.64 60000 -8427.2379 -8427.2379 -8502.8471 -8502.8471 292.61513 292.61513 23743.623 23743.623 1297.8499 1297.8499 Loop time of 9.40144 on 1 procs for 1000 steps with 2000 atoms Performance: 9.190 ns/day, 2.612 hours/ns, 106.367 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1853 | 9.1853 | 9.1853 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034792 | 0.034792 | 0.034792 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 1.79 Other | | 0.01289 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324148 ave 324148 max 324148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324148 Ave neighs/atom = 162.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.753571475384, Press = -2.06058691568297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8427.2379 -8427.2379 -8502.8471 -8502.8471 292.61513 292.61513 23743.623 23743.623 1297.8499 1297.8499 61000 -8427.5784 -8427.5784 -8504.9961 -8504.9961 299.61465 299.61465 23746.149 23746.149 728.01008 728.01008 Loop time of 9.27818 on 1 procs for 1000 steps with 2000 atoms Performance: 9.312 ns/day, 2.577 hours/ns, 107.780 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0576 | 9.0576 | 9.0576 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076556 | 0.076556 | 0.076556 | 0.0 | 0.83 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.1106 | 0.1106 | 0.1106 | 0.0 | 1.19 Other | | 0.03333 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324108 ave 324108 max 324108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324108 Ave neighs/atom = 162.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.793669272331, Press = -2.26632695579751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8427.5784 -8427.5784 -8504.9961 -8504.9961 299.61465 299.61465 23746.149 23746.149 728.01008 728.01008 62000 -8425.1192 -8425.1192 -8501.4564 -8501.4564 295.43269 295.43269 23741.137 23741.137 1594.9888 1594.9888 Loop time of 9.03741 on 1 procs for 1000 steps with 2000 atoms Performance: 9.560 ns/day, 2.510 hours/ns, 110.651 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8218 | 8.8218 | 8.8218 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074594 | 0.074594 | 0.074594 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12769 | 0.12769 | 0.12769 | 0.0 | 1.41 Other | | 0.01334 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324346 ave 324346 max 324346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324346 Ave neighs/atom = 162.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81861068578, Press = -2.05871574550381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8425.1192 -8425.1192 -8501.4564 -8501.4564 295.43269 295.43269 23741.137 23741.137 1594.9888 1594.9888 63000 -8427.7508 -8427.7508 -8503.075 -8503.075 291.51236 291.51236 23702.233 23702.233 4047.9703 4047.9703 Loop time of 8.146 on 1 procs for 1000 steps with 2000 atoms Performance: 10.606 ns/day, 2.263 hours/ns, 122.760 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9693 | 7.9693 | 7.9693 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054814 | 0.054814 | 0.054814 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 1.34 Other | | 0.01296 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323984 ave 323984 max 323984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323984 Ave neighs/atom = 161.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.847802878725, Press = -3.18711638885226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8427.7508 -8427.7508 -8503.075 -8503.075 291.51236 291.51236 23702.233 23702.233 4047.9703 4047.9703 64000 -8423.6173 -8423.6173 -8501.899 -8501.899 302.95821 302.95821 23738.727 23738.727 2030.0055 2030.0055 Loop time of 8.16483 on 1 procs for 1000 steps with 2000 atoms Performance: 10.582 ns/day, 2.268 hours/ns, 122.477 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0097 | 8.0097 | 8.0097 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035059 | 0.035059 | 0.035059 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10717 | 0.10717 | 0.10717 | 0.0 | 1.31 Other | | 0.01289 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325004 ave 325004 max 325004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325004 Ave neighs/atom = 162.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865434326937, Press = -2.63776673034997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8423.6173 -8423.6173 -8501.899 -8501.899 302.95821 302.95821 23738.727 23738.727 2030.0055 2030.0055 65000 -8427.4345 -8427.4345 -8503.2909 -8503.2909 293.57242 293.57242 23745.632 23745.632 1002.854 1002.854 Loop time of 9.07756 on 1 procs for 1000 steps with 2000 atoms Performance: 9.518 ns/day, 2.522 hours/ns, 110.162 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8301 | 8.8301 | 8.8301 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035679 | 0.035679 | 0.035679 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19878 | 0.19878 | 0.19878 | 0.0 | 2.19 Other | | 0.01297 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324108 ave 324108 max 324108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324108 Ave neighs/atom = 162.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.91620756828, Press = -2.33099430803656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8427.4345 -8427.4345 -8503.2909 -8503.2909 293.57242 293.57242 23745.632 23745.632 1002.854 1002.854 66000 -8423.7956 -8423.7956 -8500.5117 -8500.5117 296.89914 296.89914 23742.296 23742.296 1942.0889 1942.0889 Loop time of 8.70418 on 1 procs for 1000 steps with 2000 atoms Performance: 9.926 ns/day, 2.418 hours/ns, 114.887 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5278 | 8.5278 | 8.5278 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05471 | 0.05471 | 0.05471 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 1.25 Other | | 0.01297 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324028 ave 324028 max 324028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324028 Ave neighs/atom = 162.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.92667673568, Press = -2.298916872077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8423.7956 -8423.7956 -8500.5117 -8500.5117 296.89914 296.89914 23742.296 23742.296 1942.0889 1942.0889 67000 -8428.0222 -8428.0222 -8502.4419 -8502.4419 288.0122 288.0122 23745.025 23745.025 1238.5343 1238.5343 Loop time of 10.8203 on 1 procs for 1000 steps with 2000 atoms Performance: 7.985 ns/day, 3.006 hours/ns, 92.419 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055145 | 0.055145 | 0.055145 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18827 | 0.18827 | 0.18827 | 0.0 | 1.74 Other | | 0.0134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324050 ave 324050 max 324050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324050 Ave neighs/atom = 162.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.974525203648, Press = -2.52938598519457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8428.0222 -8428.0222 -8502.4419 -8502.4419 288.0122 288.0122 23745.025 23745.025 1238.5343 1238.5343 68000 -8424.8961 -8424.8961 -8501.6807 -8501.6807 297.16431 297.16431 23762.066 23762.066 416.97888 416.97888 Loop time of 11.8321 on 1 procs for 1000 steps with 2000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.516 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.547 | 11.547 | 11.547 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054454 | 0.054454 | 0.054454 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17811 | 0.17811 | 0.17811 | 0.0 | 1.51 Other | | 0.05277 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323998 ave 323998 max 323998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323998 Ave neighs/atom = 161.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.99171773116, Press = -1.9499296616827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8424.8961 -8424.8961 -8501.6807 -8501.6807 297.16431 297.16431 23762.066 23762.066 416.97888 416.97888 69000 -8427.3669 -8427.3669 -8503.5161 -8503.5161 294.70538 294.70538 23768.794 23768.794 -570.51887 -570.51887 Loop time of 11.8516 on 1 procs for 1000 steps with 2000 atoms Performance: 7.290 ns/day, 3.292 hours/ns, 84.377 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.566 | 11.566 | 11.566 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 1.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 1.24 Other | | 0.01317 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323870 ave 323870 max 323870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323870 Ave neighs/atom = 161.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.987940776904, Press = -1.93741764523186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8427.3669 -8427.3669 -8503.5161 -8503.5161 294.70538 294.70538 23768.794 23768.794 -570.51887 -570.51887 70000 -8426.2574 -8426.2574 -8503.4308 -8503.4308 298.66899 298.66899 23771.97 23771.97 -705.82516 -705.82516 Loop time of 12.0519 on 1 procs for 1000 steps with 2000 atoms Performance: 7.169 ns/day, 3.348 hours/ns, 82.974 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.782 | 11.782 | 11.782 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054916 | 0.054916 | 0.054916 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18157 | 0.18157 | 0.18157 | 0.0 | 1.51 Other | | 0.03317 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323756 ave 323756 max 323756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323756 Ave neighs/atom = 161.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.986271176756, Press = -2.07614209687797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8426.2574 -8426.2574 -8503.4308 -8503.4308 298.66899 298.66899 23771.97 23771.97 -705.82516 -705.82516 71000 -8427.5261 -8427.5261 -8501.5243 -8501.5243 286.38075 286.38075 23779.383 23779.383 -1000.2382 -1000.2382 Loop time of 10.5613 on 1 procs for 1000 steps with 2000 atoms Performance: 8.181 ns/day, 2.934 hours/ns, 94.685 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054756 | 0.054756 | 0.054756 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10912 | 0.10912 | 0.10912 | 0.0 | 1.03 Other | | 0.01288 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323430 ave 323430 max 323430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323430 Ave neighs/atom = 161.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.977228271109, Press = -2.5178610841055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8427.5261 -8427.5261 -8501.5243 -8501.5243 286.38075 286.38075 23779.383 23779.383 -1000.2382 -1000.2382 72000 -8429.2792 -8429.2792 -8501.9707 -8501.9707 281.32347 281.32347 23796.743 23796.743 -2450.2069 -2450.2069 Loop time of 10.2007 on 1 procs for 1000 steps with 2000 atoms Performance: 8.470 ns/day, 2.834 hours/ns, 98.032 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9166 | 9.9166 | 9.9166 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074934 | 0.074934 | 0.074934 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19646 | 0.19646 | 0.19646 | 0.0 | 1.93 Other | | 0.01277 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323288 ave 323288 max 323288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323288 Ave neighs/atom = 161.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.983691952882, Press = -3.00048976270281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8429.2792 -8429.2792 -8501.9707 -8501.9707 281.32347 281.32347 23796.743 23796.743 -2450.2069 -2450.2069 73000 -8426.1435 -8426.1435 -8501.3243 -8501.3243 290.95744 290.95744 23788.305 23788.305 -1399.6244 -1399.6244 Loop time of 9.64443 on 1 procs for 1000 steps with 2000 atoms Performance: 8.959 ns/day, 2.679 hours/ns, 103.687 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.448 | 9.448 | 9.448 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035656 | 0.035656 | 0.035656 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14772 | 0.14772 | 0.14772 | 0.0 | 1.53 Other | | 0.01303 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322946 ave 322946 max 322946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322946 Ave neighs/atom = 161.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.956259792918, Press = -2.21653436530002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8426.1435 -8426.1435 -8501.3243 -8501.3243 290.95744 290.95744 23788.305 23788.305 -1399.6244 -1399.6244 74000 -8430.0165 -8430.0165 -8504.0836 -8504.0836 286.6474 286.6474 23783.956 23783.956 -1890.6202 -1890.6202 Loop time of 10.5237 on 1 procs for 1000 steps with 2000 atoms Performance: 8.210 ns/day, 2.923 hours/ns, 95.023 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057094 | 0.057094 | 0.057094 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12689 | 0.12689 | 0.12689 | 0.0 | 1.21 Other | | 0.0128 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323270 ave 323270 max 323270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323270 Ave neighs/atom = 161.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.93097794466, Press = -2.12598957199767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8430.0165 -8430.0165 -8504.0836 -8504.0836 286.6474 286.6474 23783.956 23783.956 -1890.6202 -1890.6202 75000 -8426.8855 -8426.8855 -8500.3528 -8500.3528 284.32633 284.32633 23779.751 23779.751 -1082.1837 -1082.1837 Loop time of 9.67562 on 1 procs for 1000 steps with 2000 atoms Performance: 8.930 ns/day, 2.688 hours/ns, 103.353 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4581 | 9.4581 | 9.4581 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074971 | 0.074971 | 0.074971 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1092 | 0.1092 | 0.1092 | 0.0 | 1.13 Other | | 0.03337 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323492 ave 323492 max 323492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323492 Ave neighs/atom = 161.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921535874081, Press = -1.90967270802721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8426.8855 -8426.8855 -8500.3528 -8500.3528 284.32633 284.32633 23779.751 23779.751 -1082.1837 -1082.1837 76000 -8425.2321 -8425.2321 -8500.4477 -8500.4477 291.09241 291.09241 23784.86 23784.86 -1364.4916 -1364.4916 Loop time of 11.138 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.783 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074996 | 0.074996 | 0.074996 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18898 | 0.18898 | 0.18898 | 0.0 | 1.70 Other | | 0.03321 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323052 ave 323052 max 323052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323052 Ave neighs/atom = 161.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920384071198, Press = -1.72718122870122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8425.2321 -8425.2321 -8500.4477 -8500.4477 291.09241 291.09241 23784.86 23784.86 -1364.4916 -1364.4916 77000 -8429.0548 -8429.0548 -8504.5932 -8504.5932 292.3417 292.3417 23766.138 23766.138 -696.27521 -696.27521 Loop time of 9.62969 on 1 procs for 1000 steps with 2000 atoms Performance: 8.972 ns/day, 2.675 hours/ns, 103.846 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3341 | 9.3341 | 9.3341 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055054 | 0.055054 | 0.055054 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20741 | 0.20741 | 0.20741 | 0.0 | 2.15 Other | | 0.03309 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322916 ave 322916 max 322916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322916 Ave neighs/atom = 161.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920637281377, Press = -1.5865208998382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8429.0548 -8429.0548 -8504.5932 -8504.5932 292.3417 292.3417 23766.138 23766.138 -696.27521 -696.27521 78000 -8426.0257 -8426.0257 -8501.2077 -8501.2077 290.96208 290.96208 23771.771 23771.771 -414.6772 -414.6772 Loop time of 9.08333 on 1 procs for 1000 steps with 2000 atoms Performance: 9.512 ns/day, 2.523 hours/ns, 110.092 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9079 | 8.9079 | 8.9079 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054641 | 0.054641 | 0.054641 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10761 | 0.10761 | 0.10761 | 0.0 | 1.18 Other | | 0.01316 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323952 ave 323952 max 323952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323952 Ave neighs/atom = 161.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924095781089, Press = -1.48017740919397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8426.0257 -8426.0257 -8501.2077 -8501.2077 290.96208 290.96208 23771.771 23771.771 -414.6772 -414.6772 79000 -8427.8688 -8427.8688 -8502.405 -8502.405 288.46298 288.46298 23759.27 23759.27 161.45157 161.45157 Loop time of 10.8031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.998 ns/day, 3.001 hours/ns, 92.566 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034743 | 0.034743 | 0.034743 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.99 Other | | 0.03279 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323382 ave 323382 max 323382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323382 Ave neighs/atom = 161.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.881909543894, Press = -1.21588697745643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8427.8688 -8427.8688 -8502.405 -8502.405 288.46298 288.46298 23759.27 23759.27 161.45157 161.45157 80000 -8425.8898 -8425.8898 -8502.3738 -8502.3738 296.00076 296.00076 23741.952 23741.952 1403.9445 1403.9445 Loop time of 11.2343 on 1 procs for 1000 steps with 2000 atoms Performance: 7.691 ns/day, 3.121 hours/ns, 89.013 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074226 | 0.074226 | 0.074226 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18804 | 0.18804 | 0.18804 | 0.0 | 1.67 Other | | 0.01287 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323916 ave 323916 max 323916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323916 Ave neighs/atom = 161.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.896013947205, Press = -0.830709584140858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8425.8898 -8425.8898 -8502.3738 -8502.3738 296.00076 296.00076 23741.952 23741.952 1403.9445 1403.9445 81000 -8429.8338 -8429.8338 -8503.8386 -8503.8386 286.40638 286.40638 23727.828 23727.828 2106.9326 2106.9326 Loop time of 10.1234 on 1 procs for 1000 steps with 2000 atoms Performance: 8.535 ns/day, 2.812 hours/ns, 98.781 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9077 | 9.9077 | 9.9077 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075038 | 0.075038 | 0.075038 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 1.26 Other | | 0.01272 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323994 ave 323994 max 323994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323994 Ave neighs/atom = 161.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865600370434, Press = -0.777450518302128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8429.8338 -8429.8338 -8503.8386 -8503.8386 286.40638 286.40638 23727.828 23727.828 2106.9326 2106.9326 82000 -8424.9197 -8424.9197 -8501.6439 -8501.6439 296.93064 296.93064 23735.653 23735.653 1973.4596 1973.4596 Loop time of 10.1128 on 1 procs for 1000 steps with 2000 atoms Performance: 8.544 ns/day, 2.809 hours/ns, 98.884 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.876 | 9.876 | 9.876 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054641 | 0.054641 | 0.054641 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 1.47 Other | | 0.03349 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324520 ave 324520 max 324520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324520 Ave neighs/atom = 162.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843628569027, Press = -0.853923065401654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8424.9197 -8424.9197 -8501.6439 -8501.6439 296.93064 296.93064 23735.653 23735.653 1973.4596 1973.4596 83000 -8428.8952 -8428.8952 -8502.6794 -8502.6794 285.55269 285.55269 23722.036 23722.036 2714.6026 2714.6026 Loop time of 9.52004 on 1 procs for 1000 steps with 2000 atoms Performance: 9.076 ns/day, 2.644 hours/ns, 105.042 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2639 | 9.2639 | 9.2639 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054972 | 0.054972 | 0.054972 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18812 | 0.18812 | 0.18812 | 0.0 | 1.98 Other | | 0.01298 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324084 ave 324084 max 324084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324084 Ave neighs/atom = 162.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.826749660837, Press = -0.861927913949186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8428.8952 -8428.8952 -8502.6794 -8502.6794 285.55269 285.55269 23722.036 23722.036 2714.6026 2714.6026 84000 -8425.2335 -8425.2335 -8502.8335 -8502.8335 300.32023 300.32023 23729.961 23729.961 2238.6378 2238.6378 Loop time of 8.907 on 1 procs for 1000 steps with 2000 atoms Performance: 9.700 ns/day, 2.474 hours/ns, 112.271 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7089 | 8.7089 | 8.7089 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055151 | 0.055151 | 0.055151 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 1.45 Other | | 0.01395 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324360 ave 324360 max 324360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324360 Ave neighs/atom = 162.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.824610057342, Press = -0.921400611231069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8425.2335 -8425.2335 -8502.8335 -8502.8335 300.32023 300.32023 23729.961 23729.961 2238.6378 2238.6378 85000 -8428.8732 -8428.8732 -8502.9322 -8502.9322 286.6161 286.6161 23733.055 23733.055 1741.1348 1741.1348 Loop time of 7.98668 on 1 procs for 1000 steps with 2000 atoms Performance: 10.818 ns/day, 2.219 hours/ns, 125.209 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8117 | 7.8117 | 7.8117 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034264 | 0.034264 | 0.034264 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 1.60 Other | | 0.01281 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324280 ave 324280 max 324280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324280 Ave neighs/atom = 162.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.82336291389, Press = -1.26392412392303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8428.8732 -8428.8732 -8502.9322 -8502.9322 286.6161 286.6161 23733.055 23733.055 1741.1348 1741.1348 86000 -8426.8923 -8426.8923 -8503.1722 -8503.1722 295.21114 295.21114 23736.397 23736.397 1465.3017 1465.3017 Loop time of 10.431 on 1 procs for 1000 steps with 2000 atoms Performance: 8.283 ns/day, 2.898 hours/ns, 95.868 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.215 | 10.215 | 10.215 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054525 | 0.054525 | 0.054525 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 1.42 Other | | 0.01314 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324246 ave 324246 max 324246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324246 Ave neighs/atom = 162.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.812281872478, Press = -1.28884453379508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8426.8923 -8426.8923 -8503.1722 -8503.1722 295.21114 295.21114 23736.397 23736.397 1465.3017 1465.3017 87000 -8425.1639 -8425.1639 -8501.9437 -8501.9437 297.14576 297.14576 23754.374 23754.374 484.69863 484.69863 Loop time of 10.8826 on 1 procs for 1000 steps with 2000 atoms Performance: 7.939 ns/day, 3.023 hours/ns, 91.890 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054559 | 0.054559 | 0.054559 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18794 | 0.18794 | 0.18794 | 0.0 | 1.73 Other | | 0.05298 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324280 ave 324280 max 324280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324280 Ave neighs/atom = 162.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.786643843692, Press = -1.53816546524753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8425.1639 -8425.1639 -8501.9437 -8501.9437 297.14576 297.14576 23754.374 23754.374 484.69863 484.69863 88000 -8427.8228 -8427.8228 -8504.1167 -8504.1167 295.26543 295.26543 23762.826 23762.826 -233.94395 -233.94395 Loop time of 11.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 7.229 ns/day, 3.320 hours/ns, 83.666 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.697 | 11.697 | 11.697 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03459 | 0.03459 | 0.03459 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2078 | 0.2078 | 0.2078 | 0.0 | 1.74 Other | | 0.01283 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323770 ave 323770 max 323770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323770 Ave neighs/atom = 161.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.785109664693, Press = -1.49583985846771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8427.8228 -8427.8228 -8504.1167 -8504.1167 295.26543 295.26543 23762.826 23762.826 -233.94395 -233.94395 89000 -8424.4268 -8424.4268 -8500.3409 -8500.3409 293.79535 293.79535 23763.452 23763.452 259.32879 259.32879 Loop time of 11.8297 on 1 procs for 1000 steps with 2000 atoms Performance: 7.304 ns/day, 3.286 hours/ns, 84.533 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.584 | 11.584 | 11.584 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054696 | 0.054696 | 0.054696 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17851 | 0.17851 | 0.17851 | 0.0 | 1.51 Other | | 0.0129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323910 ave 323910 max 323910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323910 Ave neighs/atom = 161.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.793864377646, Press = -1.10501689952343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8424.4268 -8424.4268 -8500.3409 -8500.3409 293.79535 293.79535 23763.452 23763.452 259.32879 259.32879 90000 -8427.9028 -8427.9028 -8501.1679 -8501.1679 283.5438 283.5438 23743.786 23743.786 1383.7899 1383.7899 Loop time of 10.0943 on 1 procs for 1000 steps with 2000 atoms Performance: 8.559 ns/day, 2.804 hours/ns, 99.065 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7995 | 9.7995 | 9.7995 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074601 | 0.074601 | 0.074601 | 0.0 | 0.74 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1874 | 0.1874 | 0.1874 | 0.0 | 1.86 Other | | 0.03277 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323444 ave 323444 max 323444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323444 Ave neighs/atom = 161.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.817279000571, Press = -0.942347949142254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8427.9028 -8427.9028 -8501.1679 -8501.1679 283.5438 283.5438 23743.786 23743.786 1383.7899 1383.7899 91000 -8425.6651 -8425.6651 -8502.6753 -8502.6753 298.03736 298.03736 23734.977 23734.977 1685.0111 1685.0111 Loop time of 10.2177 on 1 procs for 1000 steps with 2000 atoms Performance: 8.456 ns/day, 2.838 hours/ns, 97.870 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9831 | 9.9831 | 9.9831 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054214 | 0.054214 | 0.054214 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16766 | 0.16766 | 0.16766 | 0.0 | 1.64 Other | | 0.01265 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323966 ave 323966 max 323966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323966 Ave neighs/atom = 161.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837540413676, Press = -0.907639528310513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8425.6651 -8425.6651 -8502.6753 -8502.6753 298.03736 298.03736 23734.977 23734.977 1685.0111 1685.0111 92000 -8427.0592 -8427.0592 -8501.8998 -8501.8998 289.64081 289.64081 23720.032 23720.032 2993.1099 2993.1099 Loop time of 12.4574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.936 ns/day, 3.460 hours/ns, 80.274 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.163 | 12.163 | 12.163 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074136 | 0.074136 | 0.074136 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 1.50 Other | | 0.03288 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324072 ave 324072 max 324072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324072 Ave neighs/atom = 162.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829323141593, Press = -0.82094880762806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8427.0592 -8427.0592 -8501.8998 -8501.8998 289.64081 289.64081 23720.032 23720.032 2993.1099 2993.1099 93000 -8431.3411 -8431.3411 -8505.1579 -8505.1579 285.67854 285.67854 23709.07 23709.07 3139.411 3139.411 Loop time of 12.9242 on 1 procs for 1000 steps with 2000 atoms Performance: 6.685 ns/day, 3.590 hours/ns, 77.374 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06475 | 0.06475 | 0.06475 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14794 | 0.14794 | 0.14794 | 0.0 | 1.14 Other | | 0.01288 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324790 ave 324790 max 324790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324790 Ave neighs/atom = 162.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830947948291, Press = -0.90306670017155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8431.3411 -8431.3411 -8505.1579 -8505.1579 285.67854 285.67854 23709.07 23709.07 3139.411 3139.411 94000 -8426.1439 -8426.1439 -8502.0239 -8502.0239 293.66356 293.66356 23743.766 23743.766 1151.6033 1151.6033 Loop time of 13.2939 on 1 procs for 1000 steps with 2000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.223 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.079 | 13.079 | 13.079 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034178 | 0.034178 | 0.034178 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16766 | 0.16766 | 0.16766 | 0.0 | 1.26 Other | | 0.01321 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325172 ave 325172 max 325172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325172 Ave neighs/atom = 162.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.805303301258, Press = -1.14401568945595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8426.1439 -8426.1439 -8502.0239 -8502.0239 293.66356 293.66356 23743.766 23743.766 1151.6033 1151.6033 95000 -8427.4944 -8427.4944 -8502.67 -8502.67 290.93767 290.93767 23754.255 23754.255 296.88523 296.88523 Loop time of 12.379 on 1 procs for 1000 steps with 2000 atoms Performance: 6.980 ns/day, 3.439 hours/ns, 80.782 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.145 | 12.145 | 12.145 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044045 | 0.044045 | 0.044045 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1775 | 0.1775 | 0.1775 | 0.0 | 1.43 Other | | 0.01266 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323860 ave 323860 max 323860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323860 Ave neighs/atom = 161.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818360328266, Press = -1.04579824187074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8427.4944 -8427.4944 -8502.67 -8502.67 290.93767 290.93767 23754.255 23754.255 296.88523 296.88523 96000 -8425.9706 -8425.9706 -8501.0917 -8501.0917 290.72622 290.72622 23757.474 23757.474 471.29759 471.29759 Loop time of 12.3577 on 1 procs for 1000 steps with 2000 atoms Performance: 6.992 ns/day, 3.433 hours/ns, 80.921 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.065 | 12.065 | 12.065 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11433 | 0.11433 | 0.11433 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1258 | 0.1258 | 0.1258 | 0.0 | 1.02 Other | | 0.05273 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324018 ave 324018 max 324018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324018 Ave neighs/atom = 162.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.811662510214, Press = -1.26424789505017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8425.9706 -8425.9706 -8501.0917 -8501.0917 290.72622 290.72622 23757.474 23757.474 471.29759 471.29759 97000 -8424.8286 -8424.8286 -8500.1573 -8500.1573 291.52967 291.52967 23752.634 23752.634 1160.5618 1160.5618 Loop time of 12.8831 on 1 procs for 1000 steps with 2000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.621 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.615 | 12.615 | 12.615 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045086 | 0.045086 | 0.045086 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20895 | 0.20895 | 0.20895 | 0.0 | 1.62 Other | | 0.01357 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323622 ave 323622 max 323622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323622 Ave neighs/atom = 161.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.80877494056, Press = -1.28363627999182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8424.8286 -8424.8286 -8500.1573 -8500.1573 291.52967 291.52967 23752.634 23752.634 1160.5618 1160.5618 98000 -8425.2608 -8425.2608 -8502.367 -8502.367 298.40927 298.40927 23737.775 23737.775 1697.0704 1697.0704 Loop time of 13.2322 on 1 procs for 1000 steps with 2000 atoms Performance: 6.530 ns/day, 3.676 hours/ns, 75.573 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.949 | 12.949 | 12.949 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076972 | 0.076972 | 0.076972 | 0.0 | 0.58 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.17275 | 0.17275 | 0.17275 | 0.0 | 1.31 Other | | 0.03316 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323758 ave 323758 max 323758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323758 Ave neighs/atom = 161.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.793112209493, Press = -1.26181800484866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8425.2608 -8425.2608 -8502.367 -8502.367 298.40927 298.40927 23737.775 23737.775 1697.0704 1697.0704 99000 -8428.9348 -8428.9348 -8503.4726 -8503.4726 288.46898 288.46898 23719.982 23719.982 2670.3929 2670.3929 Loop time of 13.0207 on 1 procs for 1000 steps with 2000 atoms Performance: 6.636 ns/day, 3.617 hours/ns, 76.801 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.736 | 12.736 | 12.736 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076325 | 0.076325 | 0.076325 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1752 | 0.1752 | 0.1752 | 0.0 | 1.35 Other | | 0.03336 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324152 ave 324152 max 324152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324152 Ave neighs/atom = 162.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.769320194615, Press = -1.05935724247058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8428.9348 -8428.9348 -8503.4726 -8503.4726 288.46898 288.46898 23719.982 23719.982 2670.3929 2670.3929 100000 -8427.8621 -8427.8621 -8505.231 -8505.231 299.42552 299.42552 23722.704 23722.704 2250.0257 2250.0257 Loop time of 12.4979 on 1 procs for 1000 steps with 2000 atoms Performance: 6.913 ns/day, 3.472 hours/ns, 80.013 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.214 | 12.214 | 12.214 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078058 | 0.078058 | 0.078058 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1924 | 0.1924 | 0.1924 | 0.0 | 1.54 Other | | 0.01343 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324688 ave 324688 max 324688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324688 Ave neighs/atom = 162.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.766799719498, Press = -1.04704903386056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8427.8621 -8427.8621 -8505.231 -8505.231 299.42552 299.42552 23722.704 23722.704 2250.0257 2250.0257 101000 -8425.7357 -8425.7357 -8500.8109 -8500.8109 290.5488 290.5488 23735.928 23735.928 2102.6973 2102.6973 Loop time of 11.9483 on 1 procs for 1000 steps with 2000 atoms Performance: 7.231 ns/day, 3.319 hours/ns, 83.694 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.721 | 11.721 | 11.721 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084781 | 0.084781 | 0.084781 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 1.08 Other | | 0.01301 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324754 ave 324754 max 324754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324754 Ave neighs/atom = 162.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.756696196629, Press = -1.19749463965452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8425.7357 -8425.7357 -8500.8109 -8500.8109 290.5488 290.5488 23735.928 23735.928 2102.6973 2102.6973 102000 -8432.5312 -8432.5312 -8505.2944 -8505.2944 281.60109 281.60109 23738.764 23738.764 911.34316 911.34316 Loop time of 11.8744 on 1 procs for 1000 steps with 2000 atoms Performance: 7.276 ns/day, 3.298 hours/ns, 84.215 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.667 | 11.667 | 11.667 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035203 | 0.035203 | 0.035203 | 0.0 | 0.30 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.1388 | 0.1388 | 0.1388 | 0.0 | 1.17 Other | | 0.03338 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324122 ave 324122 max 324122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324122 Ave neighs/atom = 162.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.742839760557, Press = -1.25257050080057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8432.5312 -8432.5312 -8505.2944 -8505.2944 281.60109 281.60109 23738.764 23738.764 911.34316 911.34316 103000 -8426.071 -8426.071 -8501.7662 -8501.7662 292.94837 292.94837 23750.891 23750.891 868.12982 868.12982 Loop time of 11.8633 on 1 procs for 1000 steps with 2000 atoms Performance: 7.283 ns/day, 3.295 hours/ns, 84.294 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03395 | 0.03395 | 0.03395 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16826 | 0.16826 | 0.16826 | 0.0 | 1.42 Other | | 0.01303 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324378 ave 324378 max 324378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324378 Ave neighs/atom = 162.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.727479727469, Press = -1.34943005204455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8426.071 -8426.071 -8501.7662 -8501.7662 292.94837 292.94837 23750.891 23750.891 868.12982 868.12982 104000 -8429.6542 -8429.6542 -8503.657 -8503.657 286.39822 286.39822 23742.163 23742.163 1195.9328 1195.9328 Loop time of 11.7221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.371 ns/day, 3.256 hours/ns, 85.309 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.489 | 11.489 | 11.489 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034329 | 0.034329 | 0.034329 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12619 | 0.12619 | 0.12619 | 0.0 | 1.08 Other | | 0.07302 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323650 ave 323650 max 323650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323650 Ave neighs/atom = 161.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.710495638568, Press = -1.48148405984472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8429.6542 -8429.6542 -8503.657 -8503.657 286.39822 286.39822 23742.163 23742.163 1195.9328 1195.9328 105000 -8425.0084 -8425.0084 -8500.4817 -8500.4817 292.08981 292.08981 23744.882 23744.882 1528.1984 1528.1984 Loop time of 11.6737 on 1 procs for 1000 steps with 2000 atoms Performance: 7.401 ns/day, 3.243 hours/ns, 85.663 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053398 | 0.053398 | 0.053398 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26716 | 0.26716 | 0.26716 | 0.0 | 2.29 Other | | 0.03251 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324384 ave 324384 max 324384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324384 Ave neighs/atom = 162.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.711344907821, Press = -1.67114751457762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8425.0084 -8425.0084 -8500.4817 -8500.4817 292.08981 292.08981 23744.882 23744.882 1528.1984 1528.1984 106000 -8424.2542 -8424.2542 -8499.705 -8499.705 292.0025 292.0025 23731.946 23731.946 2592.237 2592.237 Loop time of 11.6873 on 1 procs for 1000 steps with 2000 atoms Performance: 7.393 ns/day, 3.246 hours/ns, 85.563 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.474 | 11.474 | 11.474 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053749 | 0.053749 | 0.053749 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 1.26 Other | | 0.01288 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323882 ave 323882 max 323882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323882 Ave neighs/atom = 161.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.710083270147, Press = -2.25298228820168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8424.2542 -8424.2542 -8499.705 -8499.705 292.0025 292.0025 23731.946 23731.946 2592.237 2592.237 107000 -8427.7079 -8427.7079 -8503.4199 -8503.4199 293.01302 293.01302 23750.135 23750.135 640.41593 640.41593 Loop time of 11.73 on 1 procs for 1000 steps with 2000 atoms Performance: 7.366 ns/day, 3.258 hours/ns, 85.251 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.487 | 11.487 | 11.487 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073664 | 0.073664 | 0.073664 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13674 | 0.13674 | 0.13674 | 0.0 | 1.17 Other | | 0.03284 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323934 ave 323934 max 323934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323934 Ave neighs/atom = 161.967 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.736328375708, Press = -1.80658234805552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8427.7079 -8427.7079 -8503.4199 -8503.4199 293.01302 293.01302 23750.135 23750.135 640.41593 640.41593 108000 -8424.1983 -8424.1983 -8500.801 -8500.801 296.46005 296.46005 23766.639 23766.639 -92.222801 -92.222801 Loop time of 11.8284 on 1 procs for 1000 steps with 2000 atoms Performance: 7.304 ns/day, 3.286 hours/ns, 84.542 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054721 | 0.054721 | 0.054721 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18752 | 0.18752 | 0.18752 | 0.0 | 1.59 Other | | 0.03274 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323878 ave 323878 max 323878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323878 Ave neighs/atom = 161.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.762804908751, Press = -1.44536594411222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8424.1983 -8424.1983 -8500.801 -8500.801 296.46005 296.46005 23766.639 23766.639 -92.222801 -92.222801 109000 -8425.6791 -8425.6791 -8501.9207 -8501.9207 295.06294 295.06294 23754.743 23754.743 557.48817 557.48817 Loop time of 11.7588 on 1 procs for 1000 steps with 2000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.042 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.464 | 11.464 | 11.464 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074807 | 0.074807 | 0.074807 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18757 | 0.18757 | 0.18757 | 0.0 | 1.60 Other | | 0.03285 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323246 ave 323246 max 323246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323246 Ave neighs/atom = 161.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.756873775804, Press = -1.57609098645392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8425.6791 -8425.6791 -8501.9207 -8501.9207 295.06294 295.06294 23754.743 23754.743 557.48817 557.48817 110000 -8429.2793 -8429.2793 -8504.8348 -8504.8348 292.40736 292.40736 23759.943 23759.943 -232.30138 -232.30138 Loop time of 11.8392 on 1 procs for 1000 steps with 2000 atoms Performance: 7.298 ns/day, 3.289 hours/ns, 84.465 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054171 | 0.054171 | 0.054171 | 0.0 | 0.46 Output | 0.02007 | 0.02007 | 0.02007 | 0.0 | 0.17 Modify | 0.12969 | 0.12969 | 0.12969 | 0.0 | 1.10 Other | | 0.01299 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323548 ave 323548 max 323548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323548 Ave neighs/atom = 161.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.746657751884, Press = -1.82283413317472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8429.2793 -8429.2793 -8504.8348 -8504.8348 292.40736 292.40736 23759.943 23759.943 -232.30138 -232.30138 111000 -8426.6436 -8426.6436 -8502.9676 -8502.9676 295.38182 295.38182 23782.653 23782.653 -1331.5787 -1331.5787 Loop time of 11.7182 on 1 procs for 1000 steps with 2000 atoms Performance: 7.373 ns/day, 3.255 hours/ns, 85.337 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.484 | 11.484 | 11.484 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053888 | 0.053888 | 0.053888 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1671 | 0.1671 | 0.1671 | 0.0 | 1.43 Other | | 0.0128 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323754 ave 323754 max 323754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323754 Ave neighs/atom = 161.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.733872649317, Press = -2.26123284774738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8426.6436 -8426.6436 -8502.9676 -8502.9676 295.38182 295.38182 23782.653 23782.653 -1331.5787 -1331.5787 112000 -8427.1599 -8427.1599 -8502.4519 -8502.4519 291.38789 291.38789 23767.777 23767.777 -319.61453 -319.61453 Loop time of 11.9046 on 1 procs for 1000 steps with 2000 atoms Performance: 7.258 ns/day, 3.307 hours/ns, 84.001 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.668 | 11.668 | 11.668 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055196 | 0.055196 | 0.055196 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1685 | 0.1685 | 0.1685 | 0.0 | 1.42 Other | | 0.01294 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323442 ave 323442 max 323442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323442 Ave neighs/atom = 161.721 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.732691446551, Press = -1.59477976516889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8427.1599 -8427.1599 -8502.4519 -8502.4519 291.38789 291.38789 23767.777 23767.777 -319.61453 -319.61453 113000 -8425.2719 -8425.2719 -8501.3352 -8501.3352 294.37291 294.37291 23765.602 23765.602 -345.71639 -345.71639 Loop time of 11.8321 on 1 procs for 1000 steps with 2000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.516 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 0.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22776 | 0.22776 | 0.22776 | 0.0 | 1.92 Other | | 0.05294 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323630 ave 323630 max 323630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323630 Ave neighs/atom = 161.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.734630530123, Press = -1.72266399993493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8425.2719 -8425.2719 -8501.3352 -8501.3352 294.37291 294.37291 23765.602 23765.602 -345.71639 -345.71639 114000 -8428.4511 -8428.4511 -8504.066 -8504.066 292.6372 292.6372 23773.825 23773.825 -1381.8585 -1381.8585 Loop time of 11.7857 on 1 procs for 1000 steps with 2000 atoms Performance: 7.331 ns/day, 3.274 hours/ns, 84.848 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034273 | 0.034273 | 0.034273 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20748 | 0.20748 | 0.20748 | 0.0 | 1.76 Other | | 0.03281 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323338 ave 323338 max 323338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323338 Ave neighs/atom = 161.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.716808630472, Press = -1.48640012319438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8428.4511 -8428.4511 -8504.066 -8504.066 292.6372 292.6372 23773.825 23773.825 -1381.8585 -1381.8585 115000 -8423.482 -8423.482 -8500.9595 -8500.9595 299.84601 299.84601 23787.184 23787.184 -1322.4246 -1322.4246 Loop time of 11.7882 on 1 procs for 1000 steps with 2000 atoms Performance: 7.329 ns/day, 3.275 hours/ns, 84.831 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.514 | 11.514 | 11.514 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03358 | 0.03358 | 0.03358 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20777 | 0.20777 | 0.20777 | 0.0 | 1.76 Other | | 0.03276 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323048 ave 323048 max 323048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323048 Ave neighs/atom = 161.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.723985780289, Press = -1.17939746102288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8423.482 -8423.482 -8500.9595 -8500.9595 299.84601 299.84601 23787.184 23787.184 -1322.4246 -1322.4246 116000 -8427.5038 -8427.5038 -8500.5221 -8500.5221 282.58843 282.58843 23761.005 23761.005 267.47373 267.47373 Loop time of 11.758 on 1 procs for 1000 steps with 2000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.048 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.464 | 11.464 | 11.464 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033991 | 0.033991 | 0.033991 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24705 | 0.24705 | 0.24705 | 0.0 | 2.10 Other | | 0.0126 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323144 ave 323144 max 323144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323144 Ave neighs/atom = 161.572 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.738577512304, Press = -1.03046345284451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8427.5038 -8427.5038 -8500.5221 -8500.5221 282.58843 282.58843 23761.005 23761.005 267.47373 267.47373 117000 -8424.4675 -8424.4675 -8503.0835 -8503.0835 304.25204 304.25204 23780.793 23780.793 -1105.9086 -1105.9086 Loop time of 11.7949 on 1 procs for 1000 steps with 2000 atoms Performance: 7.325 ns/day, 3.276 hours/ns, 84.783 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.5 | 11.5 | 11.5 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12714 | 0.12714 | 0.12714 | 0.0 | 1.08 Other | | 0.05323 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323428 ave 323428 max 323428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323428 Ave neighs/atom = 161.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76933514807, Press = -1.25151137362953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8424.4675 -8424.4675 -8503.0835 -8503.0835 304.25204 304.25204 23780.793 23780.793 -1105.9086 -1105.9086 118000 -8424.4862 -8424.4862 -8502.0009 -8502.0009 299.98964 299.98964 23775.705 23775.705 -905.80376 -905.80376 Loop time of 11.6342 on 1 procs for 1000 steps with 2000 atoms Performance: 7.426 ns/day, 3.232 hours/ns, 85.953 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.31 | 11.31 | 11.31 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1868 | 0.1868 | 0.1868 | 0.0 | 1.61 Other | | 0.03324 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323344 ave 323344 max 323344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323344 Ave neighs/atom = 161.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.776335052107, Press = -1.21321950717939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8424.4862 -8424.4862 -8502.0009 -8502.0009 299.98964 299.98964 23775.705 23775.705 -905.80376 -905.80376 119000 -8427.2639 -8427.2639 -8503.0228 -8503.0228 293.19503 293.19503 23778.078 23778.078 -1343.1966 -1343.1966 Loop time of 13.5263 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.930 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.192 | 13.192 | 13.192 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053695 | 0.053695 | 0.053695 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26708 | 0.26708 | 0.26708 | 0.0 | 1.97 Other | | 0.01323 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 161.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.784463006968, Press = -1.20023834508895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8427.2639 -8427.2639 -8503.0228 -8503.0228 293.19503 293.19503 23778.078 23778.078 -1343.1966 -1343.1966 120000 -8423.5626 -8423.5626 -8501.0829 -8501.0829 300.01176 300.01176 23780.284 23780.284 -832.0875 -832.0875 Loop time of 14.234 on 1 procs for 1000 steps with 2000 atoms Performance: 6.070 ns/day, 3.954 hours/ns, 70.255 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.879 | 13.879 | 13.879 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091322 | 0.091322 | 0.091322 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2507 | 0.2507 | 0.2507 | 0.0 | 1.76 Other | | 0.01293 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323170 ave 323170 max 323170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323170 Ave neighs/atom = 161.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.792849625759, Press = -1.19497800391495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8423.5626 -8423.5626 -8501.0829 -8501.0829 300.01176 300.01176 23780.284 23780.284 -832.0875 -832.0875 121000 -8429.4019 -8429.4019 -8503.5175 -8503.5175 286.83491 286.83491 23781.094 23781.094 -1439.8698 -1439.8698 Loop time of 12.5611 on 1 procs for 1000 steps with 2000 atoms Performance: 6.878 ns/day, 3.489 hours/ns, 79.611 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094237 | 0.094237 | 0.094237 | 0.0 | 0.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12621 | 0.12621 | 0.12621 | 0.0 | 1.00 Other | | 0.01288 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323070 ave 323070 max 323070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323070 Ave neighs/atom = 161.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.815618617655, Press = -1.1067174635848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8429.4019 -8429.4019 -8503.5175 -8503.5175 286.83491 286.83491 23781.094 23781.094 -1439.8698 -1439.8698 122000 -8425.9536 -8425.9536 -8502.7748 -8502.7748 297.30623 297.30623 23792.129 23792.129 -1860.6239 -1860.6239 Loop time of 12.4004 on 1 procs for 1000 steps with 2000 atoms Performance: 6.968 ns/day, 3.445 hours/ns, 80.643 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0549 | 0.0549 | 0.0549 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28927 | 0.28927 | 0.28927 | 0.0 | 2.33 Other | | 0.01333 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323250 ave 323250 max 323250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323250 Ave neighs/atom = 161.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.788001295773, Press = -1.05161988603253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8425.9536 -8425.9536 -8502.7748 -8502.7748 297.30623 297.30623 23792.129 23792.129 -1860.6239 -1860.6239 123000 -8428.6086 -8428.6086 -8504.4982 -8504.4982 293.70068 293.70068 23802.371 23802.371 -3000.3325 -3000.3325 Loop time of 12.8584 on 1 procs for 1000 steps with 2000 atoms Performance: 6.719 ns/day, 3.572 hours/ns, 77.770 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.515 | 12.515 | 12.515 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16934 | 0.16934 | 0.16934 | 0.0 | 1.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16062 | 0.16062 | 0.16062 | 0.0 | 1.25 Other | | 0.01298 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323244 ave 323244 max 323244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323244 Ave neighs/atom = 161.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.783950097035, Press = -0.930089213753676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8428.6086 -8428.6086 -8504.4982 -8504.4982 293.70068 293.70068 23802.371 23802.371 -3000.3325 -3000.3325 124000 -8425.7594 -8425.7594 -8502.7268 -8502.7268 297.87185 297.87185 23805.58 23805.58 -2774.2459 -2774.2459 Loop time of 11.8483 on 1 procs for 1000 steps with 2000 atoms Performance: 7.292 ns/day, 3.291 hours/ns, 84.400 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074728 | 0.074728 | 0.074728 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21795 | 0.21795 | 0.21795 | 0.0 | 1.84 Other | | 0.0327 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322944 ave 322944 max 322944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322944 Ave neighs/atom = 161.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76818353909, Press = -0.748913708511672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8425.7594 -8425.7594 -8502.7268 -8502.7268 297.87185 297.87185 23805.58 23805.58 -2774.2459 -2774.2459 125000 -8428.8906 -8428.8906 -8505.2598 -8505.2598 295.5566 295.5566 23771.764 23771.764 -1015.9446 -1015.9446 Loop time of 13.8151 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.384 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.5 | 13.5 | 13.5 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09408 | 0.09408 | 0.09408 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20778 | 0.20778 | 0.20778 | 0.0 | 1.50 Other | | 0.01304 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322940 ave 322940 max 322940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322940 Ave neighs/atom = 161.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.758000649707, Press = -0.808301115474557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8428.8906 -8428.8906 -8505.2598 -8505.2598 295.5566 295.5566 23771.764 23771.764 -1015.9446 -1015.9446 126000 -8424.6211 -8424.6211 -8500.5558 -8500.5558 293.87509 293.87509 23771.089 23771.089 -386.89164 -386.89164 Loop time of 12.7701 on 1 procs for 1000 steps with 2000 atoms Performance: 6.766 ns/day, 3.547 hours/ns, 78.308 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.477 | 12.477 | 12.477 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07375 | 0.07375 | 0.07375 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18706 | 0.18706 | 0.18706 | 0.0 | 1.46 Other | | 0.0326 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323862 ave 323862 max 323862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323862 Ave neighs/atom = 161.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.768294888202, Press = -0.930898632980529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8424.6211 -8424.6211 -8500.5558 -8500.5558 293.87509 293.87509 23771.089 23771.089 -386.89164 -386.89164 127000 -8426.036 -8426.036 -8501.7919 -8501.7919 293.18333 293.18333 23756.197 23756.197 581.2026 581.2026 Loop time of 12.4386 on 1 procs for 1000 steps with 2000 atoms Performance: 6.946 ns/day, 3.455 hours/ns, 80.395 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.092 | 12.092 | 12.092 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073814 | 0.073814 | 0.073814 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23968 | 0.23968 | 0.23968 | 0.0 | 1.93 Other | | 0.03298 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322948 ave 322948 max 322948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322948 Ave neighs/atom = 161.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.770163052734, Press = -0.938477958403141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8426.036 -8426.036 -8501.7919 -8501.7919 293.18333 293.18333 23756.197 23756.197 581.2026 581.2026 128000 -8427.0888 -8427.0888 -8502.7214 -8502.7214 292.70584 292.70584 23744.285 23744.285 1087.6412 1087.6412 Loop time of 13.8253 on 1 procs for 1000 steps with 2000 atoms Performance: 6.249 ns/day, 3.840 hours/ns, 72.331 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.611 | 13.611 | 13.611 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073868 | 0.073868 | 0.073868 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1274 | 0.1274 | 0.1274 | 0.0 | 0.92 Other | | 0.01282 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323620 ave 323620 max 323620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323620 Ave neighs/atom = 161.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.79741614839, Press = -1.08339314746874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8427.0888 -8427.0888 -8502.7214 -8502.7214 292.70584 292.70584 23744.285 23744.285 1087.6412 1087.6412 129000 -8423.8858 -8423.8858 -8501.4668 -8501.4668 300.24656 300.24656 23742.766 23742.766 1492.7931 1492.7931 Loop time of 13.4782 on 1 procs for 1000 steps with 2000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.194 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033939 | 0.033939 | 0.033939 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 1.24 Other | | 0.03272 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323862 ave 323862 max 323862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323862 Ave neighs/atom = 161.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.808630215228, Press = -1.13571856607247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8423.8858 -8423.8858 -8501.4668 -8501.4668 300.24656 300.24656 23742.766 23742.766 1492.7931 1492.7931 130000 -8428.9013 -8428.9013 -8504.8502 -8504.8502 293.93014 293.93014 23735.158 23735.158 1429.2845 1429.2845 Loop time of 12.2916 on 1 procs for 1000 steps with 2000 atoms Performance: 7.029 ns/day, 3.414 hours/ns, 81.356 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.076 | 12.076 | 12.076 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034807 | 0.034807 | 0.034807 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 1.37 Other | | 0.01264 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323694 ave 323694 max 323694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323694 Ave neighs/atom = 161.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.833787401063, Press = -1.17148040371727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8428.9013 -8428.9013 -8504.8502 -8504.8502 293.93014 293.93014 23735.158 23735.158 1429.2845 1429.2845 131000 -8426.254 -8426.254 -8502.9894 -8502.9894 296.9741 296.9741 23727.205 23727.205 2427.2062 2427.2062 Loop time of 13.4185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.524 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.161 | 13.161 | 13.161 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056669 | 0.056669 | 0.056669 | 0.0 | 0.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 1.25 Other | | 0.03299 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324160 ave 324160 max 324160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324160 Ave neighs/atom = 162.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.828972865944, Press = -1.22909091955259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8426.254 -8426.254 -8502.9894 -8502.9894 296.9741 296.9741 23727.205 23727.205 2427.2062 2427.2062 132000 -8425.8052 -8425.8052 -8503.2092 -8503.2092 299.56138 299.56138 23708.962 23708.962 3843.4231 3843.4231 Loop time of 12.7885 on 1 procs for 1000 steps with 2000 atoms Performance: 6.756 ns/day, 3.552 hours/ns, 78.195 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.542 | 12.542 | 12.542 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074561 | 0.074561 | 0.074561 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 1.24 Other | | 0.01308 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324232 ave 324232 max 324232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324232 Ave neighs/atom = 162.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810050396675, Press = -1.09048151572859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8425.8052 -8425.8052 -8503.2092 -8503.2092 299.56138 299.56138 23708.962 23708.962 3843.4231 3843.4231 133000 -8428.9095 -8428.9095 -8502.8629 -8502.8629 286.20722 286.20722 23717.726 23717.726 3092.3588 3092.3588 Loop time of 12.6203 on 1 procs for 1000 steps with 2000 atoms Performance: 6.846 ns/day, 3.506 hours/ns, 79.238 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077589 | 0.077589 | 0.077589 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17965 | 0.17965 | 0.17965 | 0.0 | 1.42 Other | | 0.03303 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324716 ave 324716 max 324716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324716 Ave neighs/atom = 162.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.808618779411, Press = -1.18679468207244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8428.9095 -8428.9095 -8502.8629 -8502.8629 286.20722 286.20722 23717.726 23717.726 3092.3588 3092.3588 134000 -8424.0405 -8424.0405 -8502.7919 -8502.7919 304.77629 304.77629 23754.906 23754.906 498.18566 498.18566 Loop time of 13.0163 on 1 procs for 1000 steps with 2000 atoms Performance: 6.638 ns/day, 3.616 hours/ns, 76.826 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.741 | 12.741 | 12.741 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034566 | 0.034566 | 0.034566 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22699 | 0.22699 | 0.22699 | 0.0 | 1.74 Other | | 0.01331 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324264 ave 324264 max 324264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324264 Ave neighs/atom = 162.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.82980923873, Press = -1.10205273934159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8424.0405 -8424.0405 -8502.7919 -8502.7919 304.77629 304.77629 23754.906 23754.906 498.18566 498.18566 135000 -8428.4368 -8428.4368 -8503.0208 -8503.0208 288.64766 288.64766 23759.615 23759.615 -34.46578 -34.46578 Loop time of 13.413 on 1 procs for 1000 steps with 2000 atoms Performance: 6.442 ns/day, 3.726 hours/ns, 74.555 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.084 | 13.084 | 13.084 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20816 | 0.20816 | 0.20816 | 0.0 | 1.55 Other | | 0.01302 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323670 ave 323670 max 323670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323670 Ave neighs/atom = 161.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836699879764, Press = -1.23114711847927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8428.4368 -8428.4368 -8503.0208 -8503.0208 288.64766 288.64766 23759.615 23759.615 -34.46578 -34.46578 136000 -8425.8988 -8425.8988 -8501.1498 -8501.1498 291.22914 291.22914 23780.71 23780.71 -1155.4406 -1155.4406 Loop time of 13.0731 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.493 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.862 | 12.862 | 12.862 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.97 Other | | 0.03341 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323392 ave 323392 max 323392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323392 Ave neighs/atom = 161.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829008635545, Press = -1.30953672038516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8425.8988 -8425.8988 -8501.1498 -8501.1498 291.22914 291.22914 23780.71 23780.71 -1155.4406 -1155.4406 137000 -8428.5496 -8428.5496 -8503.4066 -8503.4066 289.70421 289.70421 23803.402 23803.402 -3281.1231 -3281.1231 Loop time of 12.771 on 1 procs for 1000 steps with 2000 atoms Performance: 6.765 ns/day, 3.547 hours/ns, 78.303 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.395 | 12.395 | 12.395 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.90 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22745 | 0.22745 | 0.22745 | 0.0 | 1.78 Other | | 0.0338 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322820 ave 322820 max 322820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322820 Ave neighs/atom = 161.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818557649868, Press = -1.55546830022734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8428.5496 -8428.5496 -8503.4066 -8503.4066 289.70421 289.70421 23803.402 23803.402 -3281.1231 -3281.1231 138000 -8426.0562 -8426.0562 -8501.3297 -8501.3297 291.31627 291.31627 23789.634 23789.634 -1816.9503 -1816.9503 Loop time of 12.7934 on 1 procs for 1000 steps with 2000 atoms Performance: 6.754 ns/day, 3.554 hours/ns, 78.166 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.42 | 12.42 | 12.42 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074269 | 0.074269 | 0.074269 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27581 | 0.27581 | 0.27581 | 0.0 | 2.16 Other | | 0.02323 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322718 ave 322718 max 322718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322718 Ave neighs/atom = 161.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.817707997858, Press = -1.21994781388118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8426.0562 -8426.0562 -8501.3297 -8501.3297 291.31627 291.31627 23789.634 23789.634 -1816.9503 -1816.9503 139000 -8429.2122 -8429.2122 -8504.7072 -8504.7072 292.17348 292.17348 23774.747 23774.747 -1408.329 -1408.329 Loop time of 13.0317 on 1 procs for 1000 steps with 2000 atoms Performance: 6.630 ns/day, 3.620 hours/ns, 76.736 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.755 | 12.755 | 12.755 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054414 | 0.054414 | 0.054414 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20977 | 0.20977 | 0.20977 | 0.0 | 1.61 Other | | 0.01252 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322650 ave 322650 max 322650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322650 Ave neighs/atom = 161.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.798366681385, Press = -0.913880522686695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8429.2122 -8429.2122 -8504.7072 -8504.7072 292.17348 292.17348 23774.747 23774.747 -1408.329 -1408.329 140000 -8428.8441 -8428.8441 -8504.5746 -8504.5746 293.08469 293.08469 23775.077 23775.077 -1345.0803 -1345.0803 Loop time of 12.8703 on 1 procs for 1000 steps with 2000 atoms Performance: 6.713 ns/day, 3.575 hours/ns, 77.698 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053559 | 0.053559 | 0.053559 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22653 | 0.22653 | 0.22653 | 0.0 | 1.76 Other | | 0.07269 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323210 ave 323210 max 323210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323210 Ave neighs/atom = 161.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.799619699205, Press = -1.07658817837635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8428.8441 -8428.8441 -8504.5746 -8504.5746 293.08469 293.08469 23775.077 23775.077 -1345.0803 -1345.0803 141000 -8429.0424 -8429.0424 -8502.3009 -8502.3009 283.51815 283.51815 23798.808 23798.808 -2631.2643 -2631.2643 Loop time of 13.7681 on 1 procs for 1000 steps with 2000 atoms Performance: 6.275 ns/day, 3.824 hours/ns, 72.632 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.5 | 13.5 | 13.5 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053898 | 0.053898 | 0.053898 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18161 | 0.18161 | 0.18161 | 0.0 | 1.32 Other | | 0.03296 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323446 ave 323446 max 323446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323446 Ave neighs/atom = 161.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.79427398871, Press = -0.945002094287177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8429.0424 -8429.0424 -8502.3009 -8502.3009 283.51815 283.51815 23798.808 23798.808 -2631.2643 -2631.2643 142000 -8428.3571 -8428.3571 -8502.8985 -8502.8985 288.48292 288.48292 23801.181 23801.181 -2810.9571 -2810.9571 Loop time of 13.2047 on 1 procs for 1000 steps with 2000 atoms Performance: 6.543 ns/day, 3.668 hours/ns, 75.730 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.89 | 12.89 | 12.89 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074587 | 0.074587 | 0.074587 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20685 | 0.20685 | 0.20685 | 0.0 | 1.57 Other | | 0.0328 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322546 ave 322546 max 322546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322546 Ave neighs/atom = 161.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801259152496, Press = -0.741886829742191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8428.3571 -8428.3571 -8502.8985 -8502.8985 288.48292 288.48292 23801.181 23801.181 -2810.9571 -2810.9571 143000 -8428.0619 -8428.0619 -8502.5595 -8502.5595 288.31355 288.31355 23814.225 23814.225 -3691.3241 -3691.3241 Loop time of 13.3763 on 1 procs for 1000 steps with 2000 atoms Performance: 6.459 ns/day, 3.716 hours/ns, 74.759 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073101 | 0.073101 | 0.073101 | 0.0 | 0.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14645 | 0.14645 | 0.14645 | 0.0 | 1.09 Other | | 0.0328 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322812 ave 322812 max 322812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322812 Ave neighs/atom = 161.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.789227770189, Press = -0.868002307641027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8428.0619 -8428.0619 -8502.5595 -8502.5595 288.31355 288.31355 23814.225 23814.225 -3691.3241 -3691.3241 144000 -8428.8302 -8428.8302 -8502.7917 -8502.7917 286.23866 286.23866 23800.23 23800.23 -2594.9286 -2594.9286 Loop time of 13.4322 on 1 procs for 1000 steps with 2000 atoms Performance: 6.432 ns/day, 3.731 hours/ns, 74.448 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.009 | 13.009 | 13.009 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074118 | 0.074118 | 0.074118 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31628 | 0.31628 | 0.31628 | 0.0 | 2.35 Other | | 0.03297 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322376 ave 322376 max 322376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322376 Ave neighs/atom = 161.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.785091474762, Press = -0.827518643891187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8428.8302 -8428.8302 -8502.7917 -8502.7917 286.23866 286.23866 23800.23 23800.23 -2594.9286 -2594.9286 145000 -8426.2372 -8426.2372 -8501.3581 -8501.3581 290.72577 290.72577 23775.446 23775.446 -651.02556 -651.02556 Loop time of 12.3426 on 1 procs for 1000 steps with 2000 atoms Performance: 7.000 ns/day, 3.429 hours/ns, 81.020 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.078 | 12.078 | 12.078 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074644 | 0.074644 | 0.074644 | 0.0 | 0.60 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.13765 | 0.13765 | 0.13765 | 0.0 | 1.12 Other | | 0.05276 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322858 ave 322858 max 322858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322858 Ave neighs/atom = 161.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.786546881808, Press = -0.748441156802413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8426.2372 -8426.2372 -8501.3581 -8501.3581 290.72577 290.72577 23775.446 23775.446 -651.02556 -651.02556 146000 -8427.2656 -8427.2656 -8504.6878 -8504.6878 299.63188 299.63188 23761.231 23761.231 -156.0473 -156.0473 Loop time of 12.2854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.033 ns/day, 3.413 hours/ns, 81.398 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.021 | 12.021 | 12.021 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054316 | 0.054316 | 0.054316 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1775 | 0.1775 | 0.1775 | 0.0 | 1.44 Other | | 0.03285 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323390 ave 323390 max 323390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323390 Ave neighs/atom = 161.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.793749576228, Press = -0.611518050362564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8427.2656 -8427.2656 -8504.6878 -8504.6878 299.63188 299.63188 23761.231 23761.231 -156.0473 -156.0473 147000 -8423.4037 -8423.4037 -8501.5091 -8501.5091 302.27588 302.27588 23771.56 23771.56 -489.68483 -489.68483 Loop time of 12.9942 on 1 procs for 1000 steps with 2000 atoms Performance: 6.649 ns/day, 3.610 hours/ns, 76.957 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.677 | 12.677 | 12.677 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11465 | 0.11465 | 0.11465 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 1.30 Other | | 0.03296 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323852 ave 323852 max 323852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323852 Ave neighs/atom = 161.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.795056852203, Press = -0.456814290211293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8423.4037 -8423.4037 -8501.5091 -8501.5091 302.27588 302.27588 23771.56 23771.56 -489.68483 -489.68483 148000 -8426.6034 -8426.6034 -8502.2543 -8502.2543 292.7769 292.7769 23752.333 23752.333 896.38269 896.38269 Loop time of 12.7021 on 1 procs for 1000 steps with 2000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.727 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.90 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.16707 | 0.16707 | 0.16707 | 0.0 | 1.32 Other | | 0.01272 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323384 ave 323384 max 323384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323384 Ave neighs/atom = 161.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.799352833584, Press = -0.0526161844919496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8426.6034 -8426.6034 -8502.2543 -8502.2543 292.7769 292.7769 23752.333 23752.333 896.38269 896.38269 149000 -8425.5384 -8425.5384 -8502.6847 -8502.6847 298.5643 298.5643 23747.367 23747.367 1090.4143 1090.4143 Loop time of 12.3804 on 1 procs for 1000 steps with 2000 atoms Performance: 6.979 ns/day, 3.439 hours/ns, 80.773 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.045 | 12.045 | 12.045 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054683 | 0.054683 | 0.054683 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26821 | 0.26821 | 0.26821 | 0.0 | 2.17 Other | | 0.01291 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323882 ave 323882 max 323882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323882 Ave neighs/atom = 161.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.800028364442, Press = -0.0304232576029419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8425.5384 -8425.5384 -8502.6847 -8502.6847 298.5643 298.5643 23747.367 23747.367 1090.4143 1090.4143 150000 -8425.649 -8425.649 -8499.7077 -8499.7077 286.61505 286.61505 23750.257 23750.257 1067.7669 1067.7669 Loop time of 12.3847 on 1 procs for 1000 steps with 2000 atoms Performance: 6.976 ns/day, 3.440 hours/ns, 80.744 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094416 | 0.094416 | 0.094416 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19137 | 0.19137 | 0.19137 | 0.0 | 1.55 Other | | 0.03294 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324148 ave 324148 max 324148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324148 Ave neighs/atom = 162.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.792729972086, Press = -0.509707287380175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8425.649 -8425.649 -8499.7077 -8499.7077 286.61505 286.61505 23750.257 23750.257 1067.7669 1067.7669 151000 -8429.5885 -8429.5885 -8505.8057 -8505.8057 294.96868 294.96868 23748.848 23748.848 515.34439 515.34439 Loop time of 12.9926 on 1 procs for 1000 steps with 2000 atoms Performance: 6.650 ns/day, 3.609 hours/ns, 76.967 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.703 | 12.703 | 12.703 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087619 | 0.087619 | 0.087619 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16867 | 0.16867 | 0.16867 | 0.0 | 1.30 Other | | 0.03329 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323690 ave 323690 max 323690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323690 Ave neighs/atom = 161.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.782607740434, Press = -0.531437006613951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8429.5885 -8429.5885 -8505.8057 -8505.8057 294.96868 294.96868 23748.848 23748.848 515.34439 515.34439 152000 -8425.0088 -8425.0088 -8501.3967 -8501.3967 295.62925 295.62925 23745.837 23745.837 1516.588 1516.588 Loop time of 13.1138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.589 ns/day, 3.643 hours/ns, 76.256 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.742 | 12.742 | 12.742 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11539 | 0.11539 | 0.11539 | 0.0 | 0.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23335 | 0.23335 | 0.23335 | 0.0 | 1.78 Other | | 0.02337 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324162 ave 324162 max 324162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324162 Ave neighs/atom = 162.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.784366128265, Press = -0.400543412595254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8425.0088 -8425.0088 -8501.3967 -8501.3967 295.62925 295.62925 23745.837 23745.837 1516.588 1516.588 153000 -8425.6711 -8425.6711 -8501.9883 -8501.9883 295.35544 295.35544 23722.52 23722.52 2851.379 2851.379 Loop time of 13.3859 on 1 procs for 1000 steps with 2000 atoms Performance: 6.455 ns/day, 3.718 hours/ns, 74.706 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.056 | 13.056 | 13.056 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095936 | 0.095936 | 0.095936 | 0.0 | 0.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 1.50 Other | | 0.03318 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324082 ave 324082 max 324082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324082 Ave neighs/atom = 162.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.774141034212, Press = -0.280173564233633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8425.6711 -8425.6711 -8501.9883 -8501.9883 295.35544 295.35544 23722.52 23722.52 2851.379 2851.379 154000 -8429.2483 -8429.2483 -8503.5585 -8503.5585 287.58814 287.58814 23745.877 23745.877 1107.2108 1107.2108 Loop time of 12.5929 on 1 procs for 1000 steps with 2000 atoms Performance: 6.861 ns/day, 3.498 hours/ns, 79.410 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077214 | 0.077214 | 0.077214 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17316 | 0.17316 | 0.17316 | 0.0 | 1.38 Other | | 0.01485 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324420 ave 324420 max 324420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324420 Ave neighs/atom = 162.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.768447910826, Press = -0.671791850913963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8429.2483 -8429.2483 -8503.5585 -8503.5585 287.58814 287.58814 23745.877 23745.877 1107.2108 1107.2108 155000 -8427.1892 -8427.1892 -8503.5657 -8503.5657 295.58513 295.58513 23757.808 23757.808 287.04031 287.04031 Loop time of 13.2443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.524 ns/day, 3.679 hours/ns, 75.504 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.985 | 12.985 | 12.985 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035645 | 0.035645 | 0.035645 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2097 | 0.2097 | 0.2097 | 0.0 | 1.58 Other | | 0.01343 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324072 ave 324072 max 324072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324072 Ave neighs/atom = 162.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.774979130341, Press = -0.585388105848687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8427.1892 -8427.1892 -8503.5657 -8503.5657 295.58513 295.58513 23757.808 23757.808 287.04031 287.04031 156000 -8425.5567 -8425.5567 -8502.8143 -8502.8143 298.99508 298.99508 23767.381 23767.381 -283.55406 -283.55406 Loop time of 13.0624 on 1 procs for 1000 steps with 2000 atoms Performance: 6.614 ns/day, 3.628 hours/ns, 76.555 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075406 | 0.075406 | 0.075406 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 0.98 Other | | 0.03325 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323844 ave 323844 max 323844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323844 Ave neighs/atom = 161.922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.781574035284, Press = -0.610356001950093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8425.5567 -8425.5567 -8502.8143 -8502.8143 298.99508 298.99508 23767.381 23767.381 -283.55406 -283.55406 157000 -8424.6208 -8424.6208 -8501.3426 -8501.3426 296.92147 296.92147 23759.98 23759.98 329.01902 329.01902 Loop time of 12.1758 on 1 procs for 1000 steps with 2000 atoms Performance: 7.096 ns/day, 3.382 hours/ns, 82.130 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.921 | 11.921 | 11.921 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094077 | 0.094077 | 0.094077 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 1.21 Other | | 0.01303 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323648 ave 323648 max 323648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323648 Ave neighs/atom = 161.824 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801583578567, Press = -0.480908008690981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8424.6208 -8424.6208 -8501.3426 -8501.3426 296.92147 296.92147 23759.98 23759.98 329.01902 329.01902 158000 -8426.5631 -8426.5631 -8501.9791 -8501.9791 291.86803 291.86803 23755.479 23755.479 434.22369 434.22369 Loop time of 12.3061 on 1 procs for 1000 steps with 2000 atoms Performance: 7.021 ns/day, 3.418 hours/ns, 81.260 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.967 | 11.967 | 11.967 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22914 | 0.22914 | 0.22914 | 0.0 | 1.86 Other | | 0.07586 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323480 ave 323480 max 323480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323480 Ave neighs/atom = 161.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.806434172776, Press = -0.316267545589707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8426.5631 -8426.5631 -8501.9791 -8501.9791 291.86803 291.86803 23755.479 23755.479 434.22369 434.22369 159000 -8428.861 -8428.861 -8502.814 -8502.814 286.20578 286.20578 23734.221 23734.221 1624.265 1624.265 Loop time of 11.833 on 1 procs for 1000 steps with 2000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.509 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074032 | 0.074032 | 0.074032 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.90 Other | | 0.05292 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323518 ave 323518 max 323518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323518 Ave neighs/atom = 161.759 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.825170943574, Press = -0.218335747707662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8428.861 -8428.861 -8502.814 -8502.814 286.20578 286.20578 23734.221 23734.221 1624.265 1624.265 160000 -8425.0511 -8425.0511 -8501.5723 -8501.5723 296.14501 296.14501 23739.418 23739.418 1369.8447 1369.8447 Loop time of 11.8111 on 1 procs for 1000 steps with 2000 atoms Performance: 7.315 ns/day, 3.281 hours/ns, 84.666 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.476 | 11.476 | 11.476 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094143 | 0.094143 | 0.094143 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 1.59 Other | | 0.05331 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324000 ave 324000 max 324000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324000 Ave neighs/atom = 162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818981546159, Press = -0.523731190646123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8425.0511 -8425.0511 -8501.5723 -8501.5723 296.14501 296.14501 23739.418 23739.418 1369.8447 1369.8447 161000 -8429.8264 -8429.8264 -8504.5041 -8504.5041 289.01029 289.01029 23745.861 23745.861 442.20869 442.20869 Loop time of 12.3536 on 1 procs for 1000 steps with 2000 atoms Performance: 6.994 ns/day, 3.432 hours/ns, 80.948 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.072 | 12.072 | 12.072 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075314 | 0.075314 | 0.075314 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17287 | 0.17287 | 0.17287 | 0.0 | 1.40 Other | | 0.03325 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323732 ave 323732 max 323732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323732 Ave neighs/atom = 161.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.806680969723, Press = -0.758308897962256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8429.8264 -8429.8264 -8504.5041 -8504.5041 289.01029 289.01029 23745.861 23745.861 442.20869 442.20869 162000 -8424.8658 -8424.8658 -8500.8534 -8500.8534 294.07986 294.07986 23763.569 23763.569 172.61061 172.61061 Loop time of 12.398 on 1 procs for 1000 steps with 2000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.658 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099434 | 0.099434 | 0.099434 | 0.0 | 0.80 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23094 | 0.23094 | 0.23094 | 0.0 | 1.86 Other | | 0.03366 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324044 ave 324044 max 324044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324044 Ave neighs/atom = 162.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.797995104622, Press = -0.71084240030216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8424.8658 -8424.8658 -8500.8534 -8500.8534 294.07986 294.07986 23763.569 23763.569 172.61061 172.61061 163000 -8431.1246 -8431.1246 -8505.1812 -8505.1812 286.60663 286.60663 23751.035 23751.035 9.2929834 9.2929834 Loop time of 12.3428 on 1 procs for 1000 steps with 2000 atoms Performance: 7.000 ns/day, 3.429 hours/ns, 81.019 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.052 | 12.052 | 12.052 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12583 | 0.12583 | 0.12583 | 0.0 | 1.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 1.22 Other | | 0.01402 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323398 ave 323398 max 323398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323398 Ave neighs/atom = 161.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.788380777443, Press = -0.772887680464255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8431.1246 -8431.1246 -8505.1812 -8505.1812 286.60663 286.60663 23751.035 23751.035 9.2929834 9.2929834 164000 -8426.1978 -8426.1978 -8503.1936 -8503.1936 297.98169 297.98169 23756.032 23756.032 159.716 159.716 Loop time of 12.2342 on 1 procs for 1000 steps with 2000 atoms Performance: 7.062 ns/day, 3.398 hours/ns, 81.738 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075839 | 0.075839 | 0.075839 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12982 | 0.12982 | 0.12982 | 0.0 | 1.06 Other | | 0.01326 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323920 ave 323920 max 323920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323920 Ave neighs/atom = 161.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.781547003712, Press = -0.817634647962365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8426.1978 -8426.1978 -8503.1936 -8503.1936 297.98169 297.98169 23756.032 23756.032 159.716 159.716 165000 -8423.1722 -8423.1722 -8500.2655 -8500.2655 298.35902 298.35902 23763.936 23763.936 250.99059 250.99059 Loop time of 12.2937 on 1 procs for 1000 steps with 2000 atoms Performance: 7.028 ns/day, 3.415 hours/ns, 81.342 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.966 | 11.966 | 11.966 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095499 | 0.095499 | 0.095499 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 1.13 Other | | 0.09309 | | | 0.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323592 ave 323592 max 323592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323592 Ave neighs/atom = 161.796 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.774771761959, Press = -0.839818956940379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8423.1722 -8423.1722 -8500.2655 -8500.2655 298.35902 298.35902 23763.936 23763.936 250.99059 250.99059 166000 -8427.3089 -8427.3089 -8503.3511 -8503.3511 294.29145 294.29145 23735.46 23735.46 1587.2259 1587.2259 Loop time of 12.1828 on 1 procs for 1000 steps with 2000 atoms Performance: 7.092 ns/day, 3.384 hours/ns, 82.083 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.872 | 11.872 | 11.872 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.87 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17234 | 0.17234 | 0.17234 | 0.0 | 1.41 Other | | 0.03324 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323296 ave 323296 max 323296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323296 Ave neighs/atom = 161.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.788597436606, Press = -0.846180355970938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8427.3089 -8427.3089 -8503.3511 -8503.3511 294.29145 294.29145 23735.46 23735.46 1587.2259 1587.2259 167000 -8424.8571 -8424.8571 -8501.4105 -8501.4105 296.26953 296.26953 23746.928 23746.928 993.12017 993.12017 Loop time of 12.5377 on 1 procs for 1000 steps with 2000 atoms Performance: 6.891 ns/day, 3.483 hours/ns, 79.759 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.224 | 12.224 | 12.224 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10737 | 0.10737 | 0.10737 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19135 | 0.19135 | 0.19135 | 0.0 | 1.53 Other | | 0.01452 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324158 ave 324158 max 324158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324158 Ave neighs/atom = 162.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801184683183, Press = -0.842429775731387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8424.8571 -8424.8571 -8501.4105 -8501.4105 296.26953 296.26953 23746.928 23746.928 993.12017 993.12017 168000 -8426.2196 -8426.2196 -8503.3362 -8503.3362 298.44923 298.44923 23725.934 23725.934 2260.137 2260.137 Loop time of 12.0854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.149 ns/day, 3.357 hours/ns, 82.744 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075296 | 0.075296 | 0.075296 | 0.0 | 0.62 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14942 | 0.14942 | 0.14942 | 0.0 | 1.24 Other | | 0.01316 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323404 ave 323404 max 323404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323404 Ave neighs/atom = 161.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.805716784706, Press = -0.823813970463542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8426.2196 -8426.2196 -8503.3362 -8503.3362 298.44923 298.44923 23725.934 23725.934 2260.137 2260.137 169000 -8427.263 -8427.263 -8503.4036 -8503.4036 294.67224 294.67224 23711.864 23711.864 2896.9047 2896.9047 Loop time of 11.5431 on 1 procs for 1000 steps with 2000 atoms Performance: 7.485 ns/day, 3.206 hours/ns, 86.632 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.307 | 11.307 | 11.307 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054523 | 0.054523 | 0.054523 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16843 | 0.16843 | 0.16843 | 0.0 | 1.46 Other | | 0.01283 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324322 ave 324322 max 324322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324322 Ave neighs/atom = 162.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.827527215142, Press = -0.794465510303829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8427.263 -8427.263 -8503.4036 -8503.4036 294.67224 294.67224 23711.864 23711.864 2896.9047 2896.9047 170000 -8424.3856 -8424.3856 -8501.6267 -8501.6267 298.93087 298.93087 23718.618 23718.618 2921.8035 2921.8035 Loop time of 8.46486 on 1 procs for 1000 steps with 2000 atoms Performance: 10.207 ns/day, 2.351 hours/ns, 118.135 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3082 | 8.3082 | 8.3082 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034238 | 0.034238 | 0.034238 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10941 | 0.10941 | 0.10941 | 0.0 | 1.29 Other | | 0.01296 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324438 ave 324438 max 324438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324438 Ave neighs/atom = 162.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.832059628038, Press = -0.998568645231385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8424.3856 -8424.3856 -8501.6267 -8501.6267 298.93087 298.93087 23718.618 23718.618 2921.8035 2921.8035 171000 -8431.6352 -8431.6352 -8504.7334 -8504.7334 282.89756 282.89756 23741.625 23741.625 752.33898 752.33898 Loop time of 11.2753 on 1 procs for 1000 steps with 2000 atoms Performance: 7.663 ns/day, 3.132 hours/ns, 88.689 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053672 | 0.053672 | 0.053672 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18832 | 0.18832 | 0.18832 | 0.0 | 1.67 Other | | 0.0327 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324194 ave 324194 max 324194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324194 Ave neighs/atom = 162.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.82686907378, Press = -0.796448353751675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8431.6352 -8431.6352 -8504.7334 -8504.7334 282.89756 282.89756 23741.625 23741.625 752.33898 752.33898 172000 -8424.9711 -8424.9711 -8502.349 -8502.349 299.46045 299.46045 23753.504 23753.504 428.59687 428.59687 Loop time of 11.0741 on 1 procs for 1000 steps with 2000 atoms Performance: 7.802 ns/day, 3.076 hours/ns, 90.301 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.82 | 10.82 | 10.82 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074342 | 0.074342 | 0.074342 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14701 | 0.14701 | 0.14701 | 0.0 | 1.33 Other | | 0.03271 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324080 ave 324080 max 324080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324080 Ave neighs/atom = 162.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816928114511, Press = -0.855409648514953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8424.9711 -8424.9711 -8502.349 -8502.349 299.46045 299.46045 23753.504 23753.504 428.59687 428.59687 173000 -8425.0082 -8425.0082 -8502.4002 -8502.4002 299.51501 299.51501 23753.052 23753.052 757.84026 757.84026 Loop time of 11.8801 on 1 procs for 1000 steps with 2000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.174 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034114 | 0.034114 | 0.034114 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24744 | 0.24744 | 0.24744 | 0.0 | 2.08 Other | | 0.01281 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323340 ave 323340 max 323340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323340 Ave neighs/atom = 161.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.819903063758, Press = -0.764850155212219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8425.0082 -8425.0082 -8502.4002 -8502.4002 299.51501 299.51501 23753.052 23753.052 757.84026 757.84026 174000 -8425.917 -8425.917 -8501.4867 -8501.4867 292.46241 292.46241 23760.569 23760.569 270.2321 270.2321 Loop time of 9.74958 on 1 procs for 1000 steps with 2000 atoms Performance: 8.862 ns/day, 2.708 hours/ns, 102.568 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5115 | 9.5115 | 9.5115 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073989 | 0.073989 | 0.073989 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 1.55 Other | | 0.01307 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323672 ave 323672 max 323672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323672 Ave neighs/atom = 161.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.83035937967, Press = -1.01688923440822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8425.917 -8425.917 -8501.4867 -8501.4867 292.46241 292.46241 23760.569 23760.569 270.2321 270.2321 175000 -8427.6238 -8427.6238 -8504.4191 -8504.4191 297.20562 297.20562 23758.82 23758.82 -50.200331 -50.200331 Loop time of 9.85444 on 1 procs for 1000 steps with 2000 atoms Performance: 8.768 ns/day, 2.737 hours/ns, 101.477 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6591 | 9.6591 | 9.6591 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074581 | 0.074581 | 0.074581 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10805 | 0.10805 | 0.10805 | 0.0 | 1.10 Other | | 0.01271 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323436 ave 323436 max 323436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323436 Ave neighs/atom = 161.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.828677414091, Press = -1.09422661931579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8427.6238 -8427.6238 -8504.4191 -8504.4191 297.20562 297.20562 23758.82 23758.82 -50.200331 -50.200331 176000 -8425.078 -8425.078 -8501.5221 -8501.5221 295.84664 295.84664 23770.067 23770.067 -546.67406 -546.67406 Loop time of 8.90103 on 1 procs for 1000 steps with 2000 atoms Performance: 9.707 ns/day, 2.473 hours/ns, 112.347 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7019 | 8.7019 | 8.7019 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057595 | 0.057595 | 0.057595 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 1.45 Other | | 0.01265 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323860 ave 323860 max 323860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323860 Ave neighs/atom = 161.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829638677049, Press = -1.13431029556888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8425.078 -8425.078 -8501.5221 -8501.5221 295.84664 295.84664 23770.067 23770.067 -546.67406 -546.67406 177000 -8428.1706 -8428.1706 -8503.8616 -8503.8616 292.93192 292.93192 23765.44 23765.44 -441.94374 -441.94374 Loop time of 10.6138 on 1 procs for 1000 steps with 2000 atoms Performance: 8.140 ns/day, 2.948 hours/ns, 94.217 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.369 | 10.369 | 10.369 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053761 | 0.053761 | 0.053761 | 0.0 | 0.51 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.17847 | 0.17847 | 0.17847 | 0.0 | 1.68 Other | | 0.01292 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322920 ave 322920 max 322920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322920 Ave neighs/atom = 161.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831062607623, Press = -1.09583734980461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8428.1706 -8428.1706 -8503.8616 -8503.8616 292.93192 292.93192 23765.44 23765.44 -441.94374 -441.94374 178000 -8425.6264 -8425.6264 -8501.6451 -8501.6451 294.19998 294.19998 23770.49 23770.49 -473.90789 -473.90789 Loop time of 11.5898 on 1 procs for 1000 steps with 2000 atoms Performance: 7.455 ns/day, 3.219 hours/ns, 86.283 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.263 | 11.263 | 11.263 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074703 | 0.074703 | 0.074703 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21823 | 0.21823 | 0.21823 | 0.0 | 1.88 Other | | 0.03335 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323620 ave 323620 max 323620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323620 Ave neighs/atom = 161.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.826783061276, Press = -1.08260729242415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8425.6264 -8425.6264 -8501.6451 -8501.6451 294.19998 294.19998 23770.49 23770.49 -473.90789 -473.90789 179000 -8427.9261 -8427.9261 -8503.2221 -8503.2221 291.40333 291.40333 23763.138 23763.138 -266.97461 -266.97461 Loop time of 9.5566 on 1 procs for 1000 steps with 2000 atoms Performance: 9.041 ns/day, 2.655 hours/ns, 104.640 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3612 | 9.3612 | 9.3612 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054255 | 0.054255 | 0.054255 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10816 | 0.10816 | 0.10816 | 0.0 | 1.13 Other | | 0.03299 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323298 ave 323298 max 323298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323298 Ave neighs/atom = 161.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.820646827377, Press = -1.01475606587035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8427.9261 -8427.9261 -8503.2221 -8503.2221 291.40333 291.40333 23763.138 23763.138 -266.97461 -266.97461 180000 -8426.9097 -8426.9097 -8503.0366 -8503.0366 294.61922 294.61922 23768.543 23768.543 -694.293 -694.293 Loop time of 9.60296 on 1 procs for 1000 steps with 2000 atoms Performance: 8.997 ns/day, 2.667 hours/ns, 104.135 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3975 | 9.3975 | 9.3975 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054491 | 0.054491 | 0.054491 | 0.0 | 0.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13794 | 0.13794 | 0.13794 | 0.0 | 1.44 Other | | 0.01305 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323574 ave 323574 max 323574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323574 Ave neighs/atom = 161.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.812350213363, Press = -0.889368848080067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8426.9097 -8426.9097 -8503.0366 -8503.0366 294.61922 294.61922 23768.543 23768.543 -694.293 -694.293 181000 -8427.1336 -8427.1336 -8504.5875 -8504.5875 299.75442 299.75442 23760.362 23760.362 -171.21952 -171.21952 Loop time of 8.3261 on 1 procs for 1000 steps with 2000 atoms Performance: 10.377 ns/day, 2.313 hours/ns, 120.104 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0704 | 8.0704 | 8.0704 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074021 | 0.074021 | 0.074021 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12881 | 0.12881 | 0.12881 | 0.0 | 1.55 Other | | 0.05284 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323186 ave 323186 max 323186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323186 Ave neighs/atom = 161.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822507576568, Press = -0.839991806309836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8427.1336 -8427.1336 -8504.5875 -8504.5875 299.75442 299.75442 23760.362 23760.362 -171.21952 -171.21952 182000 -8426.1126 -8426.1126 -8502.5578 -8502.5578 295.85092 295.85092 23767.135 23767.135 -478.27773 -478.27773 Loop time of 9.31803 on 1 procs for 1000 steps with 2000 atoms Performance: 9.272 ns/day, 2.588 hours/ns, 107.319 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0251 | 9.0251 | 9.0251 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073794 | 0.073794 | 0.073794 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18641 | 0.18641 | 0.18641 | 0.0 | 2.00 Other | | 0.03266 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324018 ave 324018 max 324018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324018 Ave neighs/atom = 162.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818552553348, Press = -0.782850071553114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8426.1126 -8426.1126 -8502.5578 -8502.5578 295.85092 295.85092 23767.135 23767.135 -478.27773 -478.27773 183000 -8427.2339 -8427.2339 -8501.4905 -8501.4905 287.38046 287.38046 23785.983 23785.983 -1489.1246 -1489.1246 Loop time of 9.86892 on 1 procs for 1000 steps with 2000 atoms Performance: 8.755 ns/day, 2.741 hours/ns, 101.328 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.675 | 9.675 | 9.675 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074035 | 0.074035 | 0.074035 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1071 | 0.1071 | 0.1071 | 0.0 | 1.09 Other | | 0.01277 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323506 ave 323506 max 323506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323506 Ave neighs/atom = 161.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837195383345, Press = -0.95257801408672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8427.2339 -8427.2339 -8501.4905 -8501.4905 287.38046 287.38046 23785.983 23785.983 -1489.1246 -1489.1246 184000 -8425.9169 -8425.9169 -8502.6587 -8502.6587 296.99866 296.99866 23802.972 23802.972 -2938.5749 -2938.5749 Loop time of 10.0536 on 1 procs for 1000 steps with 2000 atoms Performance: 8.594 ns/day, 2.793 hours/ns, 99.467 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7789 | 9.7789 | 9.7789 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094003 | 0.094003 | 0.094003 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 1.67 Other | | 0.01303 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322986 ave 322986 max 322986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322986 Ave neighs/atom = 161.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837251209526, Press = -0.91665589989249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8425.9169 -8425.9169 -8502.6587 -8502.6587 296.99866 296.99866 23802.972 23802.972 -2938.5749 -2938.5749 185000 -8427.6876 -8427.6876 -8502.1508 -8502.1508 288.18006 288.18006 23803.075 23803.075 -2744.5692 -2744.5692 Loop time of 9.80435 on 1 procs for 1000 steps with 2000 atoms Performance: 8.812 ns/day, 2.723 hours/ns, 101.996 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6293 | 9.6293 | 9.6293 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033994 | 0.033994 | 0.033994 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12821 | 0.12821 | 0.12821 | 0.0 | 1.31 Other | | 0.01281 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322624 ave 322624 max 322624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322624 Ave neighs/atom = 161.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.828705839132, Press = -0.856836318257809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8427.6876 -8427.6876 -8502.1508 -8502.1508 288.18006 288.18006 23803.075 23803.075 -2744.5692 -2744.5692 186000 -8424.7139 -8424.7139 -8499.3245 -8499.3245 288.75074 288.75074 23790.767 23790.767 -1474.0128 -1474.0128 Loop time of 10.2099 on 1 procs for 1000 steps with 2000 atoms Performance: 8.462 ns/day, 2.836 hours/ns, 97.944 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.024 | 10.024 | 10.024 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055092 | 0.055092 | 0.055092 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11736 | 0.11736 | 0.11736 | 0.0 | 1.15 Other | | 0.01321 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322776 ave 322776 max 322776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322776 Ave neighs/atom = 161.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823163172945, Press = -0.739783641656419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8424.7139 -8424.7139 -8499.3245 -8499.3245 288.75074 288.75074 23790.767 23790.767 -1474.0128 -1474.0128 187000 -8428.4364 -8428.4364 -8502.5703 -8502.5703 286.90575 286.90575 23772.262 23772.262 -669.13304 -669.13304 Loop time of 8.32793 on 1 procs for 1000 steps with 2000 atoms Performance: 10.375 ns/day, 2.313 hours/ns, 120.078 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1331 | 8.1331 | 8.1331 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053961 | 0.053961 | 0.053961 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12802 | 0.12802 | 0.12802 | 0.0 | 1.54 Other | | 0.01281 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322658 ave 322658 max 322658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322658 Ave neighs/atom = 161.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.833448628763, Press = -0.783920711543339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8428.4364 -8428.4364 -8502.5703 -8502.5703 286.90575 286.90575 23772.262 23772.262 -669.13304 -669.13304 188000 -8424.4278 -8424.4278 -8502.7277 -8502.7277 303.02835 303.02835 23776.955 23776.955 -1092.2985 -1092.2985 Loop time of 10.8139 on 1 procs for 1000 steps with 2000 atoms Performance: 7.990 ns/day, 3.004 hours/ns, 92.473 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053806 | 0.053806 | 0.053806 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12663 | 0.12663 | 0.12663 | 0.0 | 1.17 Other | | 0.01295 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323088 ave 323088 max 323088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323088 Ave neighs/atom = 161.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84777942992, Press = -0.694707817313061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8424.4278 -8424.4278 -8502.7277 -8502.7277 303.02835 303.02835 23776.955 23776.955 -1092.2985 -1092.2985 189000 -8426.3366 -8426.3366 -8503.9166 -8503.9166 300.24287 300.24287 23788.5 23788.5 -2123.2987 -2123.2987 Loop time of 10.7234 on 1 procs for 1000 steps with 2000 atoms Performance: 8.057 ns/day, 2.979 hours/ns, 93.254 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053518 | 0.053518 | 0.053518 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12753 | 0.12753 | 0.12753 | 0.0 | 1.19 Other | | 0.01272 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322884 ave 322884 max 322884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322884 Ave neighs/atom = 161.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.855341167874, Press = -0.572825438940524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8426.3366 -8426.3366 -8503.9166 -8503.9166 300.24287 300.24287 23788.5 23788.5 -2123.2987 -2123.2987 190000 -8430.7682 -8430.7682 -8503.6509 -8503.6509 282.06347 282.06347 23782.158 23782.158 -1510.1157 -1510.1157 Loop time of 11.15 on 1 procs for 1000 steps with 2000 atoms Performance: 7.749 ns/day, 3.097 hours/ns, 89.686 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093415 | 0.093415 | 0.093415 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 1.33 Other | | 0.03267 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322988 ave 322988 max 322988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322988 Ave neighs/atom = 161.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852847995615, Press = -0.210901482401164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8430.7682 -8430.7682 -8503.6509 -8503.6509 282.06347 282.06347 23782.158 23782.158 -1510.1157 -1510.1157 191000 -8424.5879 -8424.5879 -8500.0924 -8500.0924 292.21035 292.21035 23778.089 23778.089 -706.61263 -706.61263 Loop time of 11.7685 on 1 procs for 1000 steps with 2000 atoms Performance: 7.342 ns/day, 3.269 hours/ns, 84.972 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.534 | 11.534 | 11.534 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034273 | 0.034273 | 0.034273 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14774 | 0.14774 | 0.14774 | 0.0 | 1.26 Other | | 0.05273 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323368 ave 323368 max 323368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323368 Ave neighs/atom = 161.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.851838521489, Press = -0.345306537267503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8424.5879 -8424.5879 -8500.0924 -8500.0924 292.21035 292.21035 23778.089 23778.089 -706.61263 -706.61263 192000 -8427.897 -8427.897 -8502.1391 -8502.1391 287.32448 287.32448 23763.365 23763.365 -290.69574 -290.69574 Loop time of 10.5014 on 1 procs for 1000 steps with 2000 atoms Performance: 8.227 ns/day, 2.917 hours/ns, 95.225 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033583 | 0.033583 | 0.033583 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12867 | 0.12867 | 0.12867 | 0.0 | 1.23 Other | | 0.01261 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322948 ave 322948 max 322948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322948 Ave neighs/atom = 161.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841706319701, Press = -0.439740807360133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8427.897 -8427.897 -8502.1391 -8502.1391 287.32448 287.32448 23763.365 23763.365 -290.69574 -290.69574 193000 -8424.2594 -8424.2594 -8500.2497 -8500.2497 294.09017 294.09017 23773.654 23773.654 -374.34924 -374.34924 Loop time of 11.7434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.357 ns/day, 3.262 hours/ns, 85.154 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034116 | 0.034116 | 0.034116 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16633 | 0.16633 | 0.16633 | 0.0 | 1.42 Other | | 0.01275 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323112 ave 323112 max 323112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323112 Ave neighs/atom = 161.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838749582957, Press = -0.526789033130003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8424.2594 -8424.2594 -8500.2497 -8500.2497 294.09017 294.09017 23773.654 23773.654 -374.34924 -374.34924 194000 -8430.4297 -8430.4297 -8504.5413 -8504.5413 286.81944 286.81944 23771.002 23771.002 -958.32054 -958.32054 Loop time of 10.7303 on 1 procs for 1000 steps with 2000 atoms Performance: 8.052 ns/day, 2.981 hours/ns, 93.194 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034207 | 0.034207 | 0.034207 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14761 | 0.14761 | 0.14761 | 0.0 | 1.38 Other | | 0.01281 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323008 ave 323008 max 323008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323008 Ave neighs/atom = 161.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830614843475, Press = -0.615281989467215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8430.4297 -8430.4297 -8504.5413 -8504.5413 286.81944 286.81944 23771.002 23771.002 -958.32054 -958.32054 195000 -8426.4332 -8426.4332 -8501.9777 -8501.9777 292.36523 292.36523 23810.288 23810.288 -2771.0783 -2771.0783 Loop time of 9.70061 on 1 procs for 1000 steps with 2000 atoms Performance: 8.907 ns/day, 2.695 hours/ns, 103.086 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4271 | 9.4271 | 9.4271 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093694 | 0.093694 | 0.093694 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 1.72 Other | | 0.01273 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323560 ave 323560 max 323560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323560 Ave neighs/atom = 161.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.825399940936, Press = -0.311017565153669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8426.4332 -8426.4332 -8501.9777 -8501.9777 292.36523 292.36523 23810.288 23810.288 -2771.0783 -2771.0783 196000 -8424.9938 -8424.9938 -8500.6027 -8500.6027 292.61442 292.61442 23793.029 23793.029 -1861.301 -1861.301 Loop time of 9.57878 on 1 procs for 1000 steps with 2000 atoms Performance: 9.020 ns/day, 2.661 hours/ns, 104.397 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3427 | 9.3427 | 9.3427 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18814 | 0.18814 | 0.18814 | 0.0 | 1.96 Other | | 0.01333 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322862 ave 322862 max 322862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322862 Ave neighs/atom = 161.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81599604351, Press = -0.242774766016621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8424.9938 -8424.9938 -8500.6027 -8500.6027 292.61442 292.61442 23793.029 23793.029 -1861.301 -1861.301 197000 -8427.85 -8427.85 -8503.2288 -8503.2288 291.72389 291.72389 23760.427 23760.427 -218.64487 -218.64487 Loop time of 9.5557 on 1 procs for 1000 steps with 2000 atoms Performance: 9.042 ns/day, 2.654 hours/ns, 104.650 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2718 | 9.2718 | 9.2718 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073534 | 0.073534 | 0.073534 | 0.0 | 0.77 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17744 | 0.17744 | 0.17744 | 0.0 | 1.86 Other | | 0.03289 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322622 ave 322622 max 322622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322622 Ave neighs/atom = 161.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.82041627019, Press = -0.388804240241629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8427.85 -8427.85 -8503.2288 -8503.2288 291.72389 291.72389 23760.427 23760.427 -218.64487 -218.64487 198000 -8428.564 -8428.564 -8503.2308 -8503.2308 288.96843 288.96843 23763.981 23763.981 -540.38449 -540.38449 Loop time of 11.4439 on 1 procs for 1000 steps with 2000 atoms Performance: 7.550 ns/day, 3.179 hours/ns, 87.383 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094065 | 0.094065 | 0.094065 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 1.47 Other | | 0.0328 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323596 ave 323596 max 323596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323596 Ave neighs/atom = 161.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831594220237, Press = -0.536336648809381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8428.564 -8428.564 -8503.2308 -8503.2308 288.96843 288.96843 23763.981 23763.981 -540.38449 -540.38449 199000 -8426.1998 -8426.1998 -8503.6549 -8503.6549 299.75924 299.75924 23768.571 23768.571 -727.2289 -727.2289 Loop time of 8.99016 on 1 procs for 1000 steps with 2000 atoms Performance: 9.611 ns/day, 2.497 hours/ns, 111.233 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.74 | 8.74 | 8.74 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0741 | 0.0741 | 0.0741 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 1.66 Other | | 0.02717 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323412 ave 323412 max 323412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323412 Ave neighs/atom = 161.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830924573121, Press = -0.505213005701877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8426.1998 -8426.1998 -8503.6549 -8503.6549 299.75924 299.75924 23768.571 23768.571 -727.2289 -727.2289 200000 -8424.4843 -8424.4843 -8500.1263 -8500.1263 292.7422 292.7422 23787.958 23787.958 -1350.8309 -1350.8309 Loop time of 9.94957 on 1 procs for 1000 steps with 2000 atoms Performance: 8.684 ns/day, 2.764 hours/ns, 100.507 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6554 | 9.6554 | 9.6554 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053931 | 0.053931 | 0.053931 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20714 | 0.20714 | 0.20714 | 0.0 | 2.08 Other | | 0.03307 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323726 ave 323726 max 323726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323726 Ave neighs/atom = 161.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.821502137021, Press = -0.377767849504362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8424.4843 -8424.4843 -8500.1263 -8500.1263 292.7422 292.7422 23787.958 23787.958 -1350.8309 -1350.8309 201000 -8427.3921 -8427.3921 -8502.8622 -8502.8622 292.07688 292.07688 23777.907 23777.907 -1083.0786 -1083.0786 Loop time of 9.65696 on 1 procs for 1000 steps with 2000 atoms Performance: 8.947 ns/day, 2.682 hours/ns, 103.552 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4624 | 9.4624 | 9.4624 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074013 | 0.074013 | 0.074013 | 0.0 | 0.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.087548 | 0.087548 | 0.087548 | 0.0 | 0.91 Other | | 0.03299 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322958 ave 322958 max 322958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322958 Ave neighs/atom = 161.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.827509609224, Press = -0.296966404632931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8427.3921 -8427.3921 -8502.8622 -8502.8622 292.07688 292.07688 23777.907 23777.907 -1083.0786 -1083.0786 202000 -8424.7634 -8424.7634 -8500.9685 -8500.9685 294.92133 294.92133 23770.357 23770.357 -283.78696 -283.78696 Loop time of 10.1267 on 1 procs for 1000 steps with 2000 atoms Performance: 8.532 ns/day, 2.813 hours/ns, 98.749 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9128 | 9.9128 | 9.9128 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053166 | 0.053166 | 0.053166 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 1.46 Other | | 0.01265 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322924 ave 322924 max 322924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322924 Ave neighs/atom = 161.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838117500797, Press = -0.309717450150875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8424.7634 -8424.7634 -8500.9685 -8500.9685 294.92133 294.92133 23770.357 23770.357 -283.78696 -283.78696 203000 -8429.3003 -8429.3003 -8504.8399 -8504.8399 292.34598 292.34598 23751.772 23751.772 310.63213 310.63213 Loop time of 10.5855 on 1 procs for 1000 steps with 2000 atoms Performance: 8.162 ns/day, 2.940 hours/ns, 94.469 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03357 | 0.03357 | 0.03357 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14669 | 0.14669 | 0.14669 | 0.0 | 1.39 Other | | 0.01256 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323246 ave 323246 max 323246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323246 Ave neighs/atom = 161.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.835275627191, Press = -0.355037528526527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8429.3003 -8429.3003 -8504.8399 -8504.8399 292.34598 292.34598 23751.772 23751.772 310.63213 310.63213 204000 -8426.7469 -8426.7469 -8502.6594 -8502.6594 293.78934 293.78934 23756.411 23756.411 192.63268 192.63268 Loop time of 8.74827 on 1 procs for 1000 steps with 2000 atoms Performance: 9.876 ns/day, 2.430 hours/ns, 114.308 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5556 | 8.5556 | 8.5556 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033883 | 0.033883 | 0.033883 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14576 | 0.14576 | 0.14576 | 0.0 | 1.67 Other | | 0.013 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324292 ave 324292 max 324292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324292 Ave neighs/atom = 162.146 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831879244013, Press = -0.567537660993246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8426.7469 -8426.7469 -8502.6594 -8502.6594 293.78934 293.78934 23756.411 23756.411 192.63268 192.63268 205000 -8428.2435 -8428.2435 -8502.5976 -8502.5976 287.75784 287.75784 23756.312 23756.312 324.08662 324.08662 Loop time of 9.79537 on 1 procs for 1000 steps with 2000 atoms Performance: 8.820 ns/day, 2.721 hours/ns, 102.089 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6201 | 9.6201 | 9.6201 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035117 | 0.035117 | 0.035117 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12747 | 0.12747 | 0.12747 | 0.0 | 1.30 Other | | 0.01263 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323686 ave 323686 max 323686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323686 Ave neighs/atom = 161.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818367095055, Press = -0.642480585361269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8428.2435 -8428.2435 -8502.5976 -8502.5976 287.75784 287.75784 23756.312 23756.312 324.08662 324.08662 206000 -8429.0856 -8429.0856 -8504.9767 -8504.9767 293.70634 293.70634 23768.316 23768.316 -973.40886 -973.40886 Loop time of 10.1429 on 1 procs for 1000 steps with 2000 atoms Performance: 8.518 ns/day, 2.817 hours/ns, 98.592 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.889 | 9.889 | 9.889 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075749 | 0.075749 | 0.075749 | 0.0 | 0.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.16355 | 0.16355 | 0.16355 | 0.0 | 1.61 Other | | 0.01446 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323664 ave 323664 max 323664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323664 Ave neighs/atom = 161.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818400006339, Press = -0.633207557066152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8429.0856 -8429.0856 -8504.9767 -8504.9767 293.70634 293.70634 23768.316 23768.316 -973.40886 -973.40886 207000 -8426.8886 -8426.8886 -8503.4986 -8503.4986 296.48851 296.48851 23767.222 23767.222 -667.2098 -667.2098 Loop time of 9.97325 on 1 procs for 1000 steps with 2000 atoms Performance: 8.663 ns/day, 2.770 hours/ns, 100.268 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6765 | 9.6765 | 9.6765 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05487 | 0.05487 | 0.05487 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18888 | 0.18888 | 0.18888 | 0.0 | 1.89 Other | | 0.05297 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323354 ave 323354 max 323354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323354 Ave neighs/atom = 161.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.82442914468, Press = -0.601635122212888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8426.8886 -8426.8886 -8503.4986 -8503.4986 296.48851 296.48851 23767.222 23767.222 -667.2098 -667.2098 208000 -8425.7109 -8425.7109 -8501.0268 -8501.0268 291.48002 291.48002 23766.926 23766.926 -380.84683 -380.84683 Loop time of 10.2621 on 1 procs for 1000 steps with 2000 atoms Performance: 8.419 ns/day, 2.851 hours/ns, 97.446 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.107 | 10.107 | 10.107 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034221 | 0.034221 | 0.034221 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10783 | 0.10783 | 0.10783 | 0.0 | 1.05 Other | | 0.01278 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323416 ave 323416 max 323416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323416 Ave neighs/atom = 161.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.833651477132, Press = -0.546478589969826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8425.7109 -8425.7109 -8501.0268 -8501.0268 291.48002 291.48002 23766.926 23766.926 -380.84683 -380.84683 209000 -8426.5101 -8426.5101 -8505.0851 -8505.0851 304.09311 304.09311 23748.071 23748.071 386.91184 386.91184 Loop time of 10.7312 on 1 procs for 1000 steps with 2000 atoms Performance: 8.051 ns/day, 2.981 hours/ns, 93.186 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054152 | 0.054152 | 0.054152 | 0.0 | 0.50 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 1.56 Other | | 0.01304 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323306 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 161.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837042616785, Press = -0.505627759688899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8426.5101 -8426.5101 -8505.0851 -8505.0851 304.09311 304.09311 23748.071 23748.071 386.91184 386.91184 210000 -8427.5651 -8427.5651 -8503.6149 -8503.6149 294.3206 294.3206 23737.573 23737.573 1284.4176 1284.4176 Loop time of 10.2916 on 1 procs for 1000 steps with 2000 atoms Performance: 8.395 ns/day, 2.859 hours/ns, 97.166 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.046 | 10.046 | 10.046 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13836 | 0.13836 | 0.13836 | 0.0 | 1.34 Other | | 0.03286 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323814 ave 323814 max 323814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323814 Ave neighs/atom = 161.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849973003302, Press = -0.416049573852688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8427.5651 -8427.5651 -8503.6149 -8503.6149 294.3206 294.3206 23737.573 23737.573 1284.4176 1284.4176 211000 -8425.6916 -8425.6916 -8502.973 -8502.973 299.0869 299.0869 23735.87 23735.87 1728.2385 1728.2385 Loop time of 7.39925 on 1 procs for 1000 steps with 2000 atoms Performance: 11.677 ns/day, 2.055 hours/ns, 135.149 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2235 | 7.2235 | 7.2235 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054336 | 0.054336 | 0.054336 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 1.46 Other | | 0.01309 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323944 ave 323944 max 323944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323944 Ave neighs/atom = 161.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.848601150844, Press = -0.456587929760489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8425.6916 -8425.6916 -8502.973 -8502.973 299.0869 299.0869 23735.87 23735.87 1728.2385 1728.2385 212000 -8431.3323 -8431.3323 -8505.0151 -8505.0151 285.16005 285.16005 23718.148 23718.148 2541.488 2541.488 Loop time of 8.12778 on 1 procs for 1000 steps with 2000 atoms Performance: 10.630 ns/day, 2.258 hours/ns, 123.035 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9858 | 7.9858 | 7.9858 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034559 | 0.034559 | 0.034559 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091864 | 0.091864 | 0.091864 | 0.0 | 1.13 Other | | 0.01555 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324180 ave 324180 max 324180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324180 Ave neighs/atom = 162.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840071212724, Press = -0.409504824950372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8431.3323 -8431.3323 -8505.0151 -8505.0151 285.16005 285.16005 23718.148 23718.148 2541.488 2541.488 213000 -8426.5046 -8426.5046 -8501.085 -8501.085 288.63382 288.63382 23730.028 23730.028 2129.7685 2129.7685 Loop time of 9.60896 on 1 procs for 1000 steps with 2000 atoms Performance: 8.992 ns/day, 2.669 hours/ns, 104.070 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4441 | 9.4441 | 9.4441 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044106 | 0.044106 | 0.044106 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087546 | 0.087546 | 0.087546 | 0.0 | 0.91 Other | | 0.03313 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324922 ave 324922 max 324922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324922 Ave neighs/atom = 162.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830403298855, Press = -0.582222178006296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8426.5046 -8426.5046 -8501.085 -8501.085 288.63382 288.63382 23730.028 23730.028 2129.7685 2129.7685 214000 -8426.3487 -8426.3487 -8501.2958 -8501.2958 290.05292 290.05292 23727.623 23727.623 2414.7778 2414.7778 Loop time of 10.8261 on 1 procs for 1000 steps with 2000 atoms Performance: 7.981 ns/day, 3.007 hours/ns, 92.369 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073896 | 0.073896 | 0.073896 | 0.0 | 0.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.99 Other | | 0.03259 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323714 ave 323714 max 323714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323714 Ave neighs/atom = 161.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838271377719, Press = -0.570723870063737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8426.3487 -8426.3487 -8501.2958 -8501.2958 290.05292 290.05292 23727.623 23727.623 2414.7778 2414.7778 215000 -8426.2232 -8426.2232 -8502.87 -8502.87 296.63107 296.63107 23729.24 23729.24 2115.2325 2115.2325 Loop time of 10.1602 on 1 procs for 1000 steps with 2000 atoms Performance: 8.504 ns/day, 2.822 hours/ns, 98.423 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.906 | 9.906 | 9.906 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073857 | 0.073857 | 0.073857 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 1.65 Other | | 0.01273 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323884 ave 323884 max 323884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323884 Ave neighs/atom = 161.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837770426648, Press = -0.574344495361579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8426.2232 -8426.2232 -8502.87 -8502.87 296.63107 296.63107 23729.24 23729.24 2115.2325 2115.2325 216000 -8427.1786 -8427.1786 -8504.1342 -8504.1342 297.82617 297.82617 23731.99 23731.99 1553.4663 1553.4663 Loop time of 9.81541 on 1 procs for 1000 steps with 2000 atoms Performance: 8.802 ns/day, 2.727 hours/ns, 101.881 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6432 | 9.6432 | 9.6432 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033522 | 0.033522 | 0.033522 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12609 | 0.12609 | 0.12609 | 0.0 | 1.28 Other | | 0.0126 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324294 ave 324294 max 324294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324294 Ave neighs/atom = 162.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.833305187, Press = -0.687199568348071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8427.1786 -8427.1786 -8504.1342 -8504.1342 297.82617 297.82617 23731.99 23731.99 1553.4663 1553.4663 217000 -8427.9663 -8427.9663 -8502.3227 -8502.3227 287.76698 287.76698 23745.648 23745.648 880.24284 880.24284 Loop time of 10.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 8.611 ns/day, 2.787 hours/ns, 99.669 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9009 | 9.9009 | 9.9009 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033804 | 0.033804 | 0.033804 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085926 | 0.085926 | 0.085926 | 0.0 | 0.86 Other | | 0.01262 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324182 ave 324182 max 324182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324182 Ave neighs/atom = 162.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.824522997223, Press = -0.630144691909719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8427.9663 -8427.9663 -8502.3227 -8502.3227 287.76698 287.76698 23745.648 23745.648 880.24284 880.24284 218000 -8428.8988 -8428.8988 -8504.0797 -8504.0797 290.95779 290.95779 23750.934 23750.934 371.60758 371.60758 Loop time of 10.903 on 1 procs for 1000 steps with 2000 atoms Performance: 7.924 ns/day, 3.029 hours/ns, 91.718 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 1.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 1.37 Other | | 0.03335 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323736 ave 323736 max 323736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323736 Ave neighs/atom = 161.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831276693344, Press = -0.717615665580835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8428.8988 -8428.8988 -8504.0797 -8504.0797 290.95779 290.95779 23750.934 23750.934 371.60758 371.60758 219000 -8426.2252 -8426.2252 -8503.3451 -8503.3451 298.46222 298.46222 23752.986 23752.986 442.97743 442.97743 Loop time of 10.72 on 1 procs for 1000 steps with 2000 atoms Performance: 8.060 ns/day, 2.978 hours/ns, 93.283 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.434 | 10.434 | 10.434 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054924 | 0.054924 | 0.054924 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21792 | 0.21792 | 0.21792 | 0.0 | 2.03 Other | | 0.0131 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323784 ave 323784 max 323784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323784 Ave neighs/atom = 161.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822528484555, Press = -0.858895562155811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8426.2252 -8426.2252 -8503.3451 -8503.3451 298.46222 298.46222 23752.986 23752.986 442.97743 442.97743 220000 -8429.3785 -8429.3785 -8503.4806 -8503.4806 286.78285 286.78285 23752.818 23752.818 342.71448 342.71448 Loop time of 11.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 7.668 ns/day, 3.130 hours/ns, 88.753 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.031 | 11.031 | 11.031 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034073 | 0.034073 | 0.034073 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18861 | 0.18861 | 0.18861 | 0.0 | 1.67 Other | | 0.01305 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323756 ave 323756 max 323756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323756 Ave neighs/atom = 161.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81996919353, Press = -1.11254248230308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8429.3785 -8429.3785 -8503.4806 -8503.4806 286.78285 286.78285 23752.818 23752.818 342.71448 342.71448 221000 -8426.0818 -8426.0818 -8502.9827 -8502.9827 297.61471 297.61471 23764.2 23764.2 -213.76495 -213.76495 Loop time of 10.7267 on 1 procs for 1000 steps with 2000 atoms Performance: 8.055 ns/day, 2.980 hours/ns, 93.225 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054135 | 0.054135 | 0.054135 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12718 | 0.12718 | 0.12718 | 0.0 | 1.19 Other | | 0.03294 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323840 ave 323840 max 323840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323840 Ave neighs/atom = 161.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818492923278, Press = -0.930139746795228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8426.0818 -8426.0818 -8502.9827 -8502.9827 297.61471 297.61471 23764.2 23764.2 -213.76495 -213.76495 222000 -8427.7664 -8427.7664 -8503.308 -8503.308 292.35384 292.35384 23769.275 23769.275 -885.51925 -885.51925 Loop time of 10.3116 on 1 procs for 1000 steps with 2000 atoms Performance: 8.379 ns/day, 2.864 hours/ns, 96.978 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054394 | 0.054394 | 0.054394 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10764 | 0.10764 | 0.10764 | 0.0 | 1.04 Other | | 0.01292 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323572 ave 323572 max 323572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323572 Ave neighs/atom = 161.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.82303912272, Press = -0.806203189536253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8427.7664 -8427.7664 -8503.308 -8503.308 292.35384 292.35384 23769.275 23769.275 -885.51925 -885.51925 223000 -8427.9819 -8427.9819 -8504.2843 -8504.2843 295.29802 295.29802 23761.987 23761.987 -135.48048 -135.48048 Loop time of 9.49322 on 1 procs for 1000 steps with 2000 atoms Performance: 9.101 ns/day, 2.637 hours/ns, 105.338 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1785 | 9.1785 | 9.1785 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074199 | 0.074199 | 0.074199 | 0.0 | 0.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22762 | 0.22762 | 0.22762 | 0.0 | 2.40 Other | | 0.01289 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 161.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836220067506, Press = -0.761111576409592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8427.9819 -8427.9819 -8504.2843 -8504.2843 295.29802 295.29802 23761.987 23761.987 -135.48048 -135.48048 224000 -8425.3509 -8425.3509 -8499.9677 -8499.9677 288.77445 288.77445 23785.359 23785.359 -1307.8184 -1307.8184 Loop time of 10.7145 on 1 procs for 1000 steps with 2000 atoms Performance: 8.064 ns/day, 2.976 hours/ns, 93.332 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.47 | 10.47 | 10.47 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083738 | 0.083738 | 0.083738 | 0.0 | 0.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 1.38 Other | | 0.01303 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323692 ave 323692 max 323692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323692 Ave neighs/atom = 161.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840007187082, Press = -0.966482575224417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8425.3509 -8425.3509 -8499.9677 -8499.9677 288.77445 288.77445 23785.359 23785.359 -1307.8184 -1307.8184 225000 -8426.8323 -8426.8323 -8501.8697 -8501.8697 290.40245 290.40245 23791.579 23791.579 -1979.8259 -1979.8259 Loop time of 11.7215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.371 ns/day, 3.256 hours/ns, 85.313 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.399 | 11.399 | 11.399 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093752 | 0.093752 | 0.093752 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21643 | 0.21643 | 0.21643 | 0.0 | 1.85 Other | | 0.01253 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322802 ave 322802 max 322802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322802 Ave neighs/atom = 161.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844060177841, Press = -0.975141195196227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8426.8323 -8426.8323 -8501.8697 -8501.8697 290.40245 290.40245 23791.579 23791.579 -1979.8259 -1979.8259 226000 -8426.1998 -8426.1998 -8501.855 -8501.855 292.7934 292.7934 23786.565 23786.565 -1591.4011 -1591.4011 Loop time of 10.0769 on 1 procs for 1000 steps with 2000 atoms Performance: 8.574 ns/day, 2.799 hours/ns, 99.237 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8197 | 9.8197 | 9.8197 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093804 | 0.093804 | 0.093804 | 0.0 | 0.93 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 1.27 Other | | 0.03545 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322844 ave 322844 max 322844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322844 Ave neighs/atom = 161.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844922305369, Press = -0.828210404024237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8426.1998 -8426.1998 -8501.855 -8501.855 292.7934 292.7934 23786.565 23786.565 -1591.4011 -1591.4011 227000 -8430.3016 -8430.3016 -8504.3335 -8504.3335 286.51121 286.51121 23771.914 23771.914 -950.30605 -950.30605 Loop time of 9.82023 on 1 procs for 1000 steps with 2000 atoms Performance: 8.798 ns/day, 2.728 hours/ns, 101.831 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6459 | 9.6459 | 9.6459 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034599 | 0.034599 | 0.034599 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12686 | 0.12686 | 0.12686 | 0.0 | 1.29 Other | | 0.01283 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322916 ave 322916 max 322916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322916 Ave neighs/atom = 161.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840530377654, Press = -0.619140258726898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8430.3016 -8430.3016 -8504.3335 -8504.3335 286.51121 286.51121 23771.914 23771.914 -950.30605 -950.30605 228000 -8424.7854 -8424.7854 -8502.1599 -8502.1599 299.4471 299.4471 23778.254 23778.254 -1005.6229 -1005.6229 Loop time of 11.3613 on 1 procs for 1000 steps with 2000 atoms Performance: 7.605 ns/day, 3.156 hours/ns, 88.018 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094259 | 0.094259 | 0.094259 | 0.0 | 0.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22677 | 0.22677 | 0.22677 | 0.0 | 2.00 Other | | 0.01278 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323338 ave 323338 max 323338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323338 Ave neighs/atom = 161.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838821709998, Press = -0.62136386254232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8424.7854 -8424.7854 -8502.1599 -8502.1599 299.4471 299.4471 23778.254 23778.254 -1005.6229 -1005.6229 229000 -8427.9889 -8427.9889 -8501.9087 -8501.9087 286.07714 286.07714 23786.309 23786.309 -1765.5881 -1765.5881 Loop time of 10.488 on 1 procs for 1000 steps with 2000 atoms Performance: 8.238 ns/day, 2.913 hours/ns, 95.347 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.255 | 10.255 | 10.255 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07342 | 0.07342 | 0.07342 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12726 | 0.12726 | 0.12726 | 0.0 | 1.21 Other | | 0.03269 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323116 ave 323116 max 323116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323116 Ave neighs/atom = 161.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843272936002, Press = -0.599410070216486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8427.9889 -8427.9889 -8501.9087 -8501.9087 286.07714 286.07714 23786.309 23786.309 -1765.5881 -1765.5881 230000 -8423.4678 -8423.4678 -8500.8019 -8500.8019 299.29091 299.29091 23821.067 23821.067 -3828.656 -3828.656 Loop time of 11.447 on 1 procs for 1000 steps with 2000 atoms Performance: 7.548 ns/day, 3.180 hours/ns, 87.360 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.194 | 11.194 | 11.194 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034356 | 0.034356 | 0.034356 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18591 | 0.18591 | 0.18591 | 0.0 | 1.62 Other | | 0.03281 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322998 ave 322998 max 322998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322998 Ave neighs/atom = 161.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857524973607, Press = -0.524839939729549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8423.4678 -8423.4678 -8500.8019 -8500.8019 299.29091 299.29091 23821.067 23821.067 -3828.656 -3828.656 231000 -8428.5129 -8428.5129 -8503.5184 -8503.5184 290.2792 290.2792 23805.776 23805.776 -3280.3449 -3280.3449 Loop time of 8.12241 on 1 procs for 1000 steps with 2000 atoms Performance: 10.637 ns/day, 2.256 hours/ns, 123.116 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9086 | 7.9086 | 7.9086 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073393 | 0.073393 | 0.073393 | 0.0 | 0.90 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12741 | 0.12741 | 0.12741 | 0.0 | 1.57 Other | | 0.01296 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321958 ave 321958 max 321958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321958 Ave neighs/atom = 160.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.860680942977, Press = -0.52296545138063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8428.5129 -8428.5129 -8503.5184 -8503.5184 290.2792 290.2792 23805.776 23805.776 -3280.3449 -3280.3449 232000 -8424.2804 -8424.2804 -8499.7327 -8499.7327 292.00825 292.00825 23793.24 23793.24 -1593.0853 -1593.0853 Loop time of 10.445 on 1 procs for 1000 steps with 2000 atoms Performance: 8.272 ns/day, 2.901 hours/ns, 95.740 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.163 | 10.163 | 10.163 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073624 | 0.073624 | 0.073624 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14593 | 0.14593 | 0.14593 | 0.0 | 1.40 Other | | 0.06269 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322724 ave 322724 max 322724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322724 Ave neighs/atom = 161.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864753670405, Press = -0.553627918169168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8424.2804 -8424.2804 -8499.7327 -8499.7327 292.00825 292.00825 23793.24 23793.24 -1593.0853 -1593.0853 233000 -8428.2057 -8428.2057 -8502.6054 -8502.6054 287.93451 287.93451 23778.129 23778.129 -1261.8384 -1261.8384 Loop time of 11.3122 on 1 procs for 1000 steps with 2000 atoms Performance: 7.638 ns/day, 3.142 hours/ns, 88.400 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 1.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14669 | 0.14669 | 0.14669 | 0.0 | 1.30 Other | | 0.01277 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322650 ave 322650 max 322650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322650 Ave neighs/atom = 161.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.873591604877, Press = -0.565102833424255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8428.2057 -8428.2057 -8502.6054 -8502.6054 287.93451 287.93451 23778.129 23778.129 -1261.8384 -1261.8384 234000 -8424.3223 -8424.3223 -8502.0565 -8502.0565 300.83943 300.83943 23778.701 23778.701 -873.30208 -873.30208 Loop time of 11.2179 on 1 procs for 1000 steps with 2000 atoms Performance: 7.702 ns/day, 3.116 hours/ns, 89.143 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053395 | 0.053395 | 0.053395 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.94 Other | | 0.01242 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323260 ave 323260 max 323260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323260 Ave neighs/atom = 161.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885817858678, Press = -0.494681325942359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8424.3223 -8424.3223 -8502.0565 -8502.0565 300.83943 300.83943 23778.701 23778.701 -873.30208 -873.30208 235000 -8427.5988 -8427.5988 -8502.4112 -8502.4112 289.53193 289.53193 23763.444 23763.444 -90.912265 -90.912265 Loop time of 10.9286 on 1 procs for 1000 steps with 2000 atoms Performance: 7.906 ns/day, 3.036 hours/ns, 91.503 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074191 | 0.074191 | 0.074191 | 0.0 | 0.68 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 1.53 Other | | 0.0129 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323128 ave 323128 max 323128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323128 Ave neighs/atom = 161.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890385152853, Press = -0.458425627535212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8427.5988 -8427.5988 -8502.4112 -8502.4112 289.53193 289.53193 23763.444 23763.444 -90.912265 -90.912265 236000 -8425.0147 -8425.0147 -8502.5656 -8502.5656 300.13017 300.13017 23771.754 23771.754 -646.88016 -646.88016 Loop time of 12.8366 on 1 procs for 1000 steps with 2000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.902 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.453 | 12.453 | 12.453 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.89 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25744 | 0.25744 | 0.25744 | 0.0 | 2.01 Other | | 0.01263 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323710 ave 323710 max 323710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323710 Ave neighs/atom = 161.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.898811618387, Press = -0.495052224847039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8425.0147 -8425.0147 -8502.5656 -8502.5656 300.13017 300.13017 23771.754 23771.754 -646.88016 -646.88016 237000 -8422.2434 -8422.2434 -8499.2722 -8499.2722 298.10949 298.10949 23771.004 23771.004 -384.90043 -384.90043 Loop time of 13.1624 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.974 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.776 | 12.776 | 12.776 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056256 | 0.056256 | 0.056256 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29715 | 0.29715 | 0.29715 | 0.0 | 2.26 Other | | 0.03275 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323390 ave 323390 max 323390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323390 Ave neighs/atom = 161.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899873446364, Press = -0.39505801260893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8422.2434 -8422.2434 -8499.2722 -8499.2722 298.10949 298.10949 23771.004 23771.004 -384.90043 -384.90043 238000 -8427.8651 -8427.8651 -8502.5151 -8502.5151 288.90322 288.90322 23771.906 23771.906 -942.18087 -942.18087 Loop time of 12.3849 on 1 procs for 1000 steps with 2000 atoms Performance: 6.976 ns/day, 3.440 hours/ns, 80.743 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 0.92 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2559 | 0.2559 | 0.2559 | 0.0 | 2.07 Other | | 0.01323 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322958 ave 322958 max 322958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322958 Ave neighs/atom = 161.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.909861444497, Press = -0.375993847992427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8427.8651 -8427.8651 -8502.5151 -8502.5151 288.90322 288.90322 23771.906 23771.906 -942.18087 -942.18087 239000 -8423.9162 -8423.9162 -8500.0619 -8500.0619 294.69176 294.69176 23781.035 23781.035 -975.16687 -975.16687 Loop time of 12.886 on 1 procs for 1000 steps with 2000 atoms Performance: 6.705 ns/day, 3.579 hours/ns, 77.603 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.682 | 12.682 | 12.682 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034173 | 0.034173 | 0.034173 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15677 | 0.15677 | 0.15677 | 0.0 | 1.22 Other | | 0.01283 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323432 ave 323432 max 323432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323432 Ave neighs/atom = 161.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920799694798, Press = -0.193868125872396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8423.9162 -8423.9162 -8500.0619 -8500.0619 294.69176 294.69176 23781.035 23781.035 -975.16687 -975.16687 240000 -8427.5515 -8427.5515 -8503.4412 -8503.4412 293.7012 293.7012 23760.683 23760.683 -372.865 -372.865 Loop time of 12.5648 on 1 procs for 1000 steps with 2000 atoms Performance: 6.876 ns/day, 3.490 hours/ns, 79.587 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.352 | 12.352 | 12.352 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033764 | 0.033764 | 0.033764 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1668 | 0.1668 | 0.1668 | 0.0 | 1.33 Other | | 0.01267 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323040 ave 323040 max 323040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323040 Ave neighs/atom = 161.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919639900984, Press = -0.221820116035541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8427.5515 -8427.5515 -8503.4412 -8503.4412 293.7012 293.7012 23760.683 23760.683 -372.865 -372.865 241000 -8422.1218 -8422.1218 -8500.2919 -8500.2919 302.52625 302.52625 23756.538 23756.538 920.08416 920.08416 Loop time of 12.522 on 1 procs for 1000 steps with 2000 atoms Performance: 6.900 ns/day, 3.478 hours/ns, 79.859 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.196 | 12.196 | 12.196 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083749 | 0.083749 | 0.083749 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14931 | 0.14931 | 0.14931 | 0.0 | 1.19 Other | | 0.09298 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323670 ave 323670 max 323670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323670 Ave neighs/atom = 161.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.923661735983, Press = -0.416984123133708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8422.1218 -8422.1218 -8500.2919 -8500.2919 302.52625 302.52625 23756.538 23756.538 920.08416 920.08416 242000 -8427.8773 -8427.8773 -8502.1516 -8502.1516 287.44907 287.44907 23750.241 23750.241 794.58431 794.58431 Loop time of 12.0614 on 1 procs for 1000 steps with 2000 atoms Performance: 7.163 ns/day, 3.350 hours/ns, 82.909 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.698 | 11.698 | 11.698 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053924 | 0.053924 | 0.053924 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27656 | 0.27656 | 0.27656 | 0.0 | 2.29 Other | | 0.03262 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323578 ave 323578 max 323578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323578 Ave neighs/atom = 161.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.931050518253, Press = -0.470429413017185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8427.8773 -8427.8773 -8502.1516 -8502.1516 287.44907 287.44907 23750.241 23750.241 794.58431 794.58431 243000 -8429.3284 -8429.3284 -8503.6825 -8503.6825 287.75789 287.75789 23747.117 23747.117 454.76803 454.76803 Loop time of 12.4728 on 1 procs for 1000 steps with 2000 atoms Performance: 6.927 ns/day, 3.465 hours/ns, 80.174 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054768 | 0.054768 | 0.054768 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.186 | 0.186 | 0.186 | 0.0 | 1.49 Other | | 0.01259 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323942 ave 323942 max 323942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323942 Ave neighs/atom = 161.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.935177731223, Press = -0.493949380760562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8429.3284 -8429.3284 -8503.6825 -8503.6825 287.75789 287.75789 23747.117 23747.117 454.76803 454.76803 244000 -8426.4831 -8426.4831 -8501.6968 -8501.6968 291.08466 291.08466 23742.159 23742.159 1255.9481 1255.9481 Loop time of 12.1918 on 1 procs for 1000 steps with 2000 atoms Performance: 7.087 ns/day, 3.387 hours/ns, 82.022 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.849 | 11.849 | 11.849 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054311 | 0.054311 | 0.054311 | 0.0 | 0.45 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.25565 | 0.25565 | 0.25565 | 0.0 | 2.10 Other | | 0.03281 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324122 ave 324122 max 324122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324122 Ave neighs/atom = 162.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.927057060374, Press = -0.460834195254899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8426.4831 -8426.4831 -8501.6968 -8501.6968 291.08466 291.08466 23742.159 23742.159 1255.9481 1255.9481 245000 -8429.803 -8429.803 -8504.2721 -8504.2721 288.20294 288.20294 23710.735 23710.735 2911.4099 2911.4099 Loop time of 11.7657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.343 ns/day, 3.268 hours/ns, 84.993 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.343 | 11.343 | 11.343 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 0.97 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25602 | 0.25602 | 0.25602 | 0.0 | 2.18 Other | | 0.05256 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323854 ave 323854 max 323854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323854 Ave neighs/atom = 161.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922014268117, Press = -0.53486270421245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8429.803 -8429.803 -8504.2721 -8504.2721 288.20294 288.20294 23710.735 23710.735 2911.4099 2911.4099 246000 -8424.6427 -8424.6427 -8501.5265 -8501.5265 297.54814 297.54814 23715.066 23715.066 3175.188 3175.188 Loop time of 11.5372 on 1 procs for 1000 steps with 2000 atoms Performance: 7.489 ns/day, 3.205 hours/ns, 86.676 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.263 | 11.263 | 11.263 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073992 | 0.073992 | 0.073992 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18642 | 0.18642 | 0.18642 | 0.0 | 1.62 Other | | 0.01363 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324688 ave 324688 max 324688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324688 Ave neighs/atom = 162.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915774885902, Press = -0.574228271892359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8424.6427 -8424.6427 -8501.5265 -8501.5265 297.54814 297.54814 23715.066 23715.066 3175.188 3175.188 247000 -8428.8017 -8428.8017 -8502.3113 -8502.3113 284.48964 284.48964 23720.966 23720.966 2583.5514 2583.5514 Loop time of 11.2688 on 1 procs for 1000 steps with 2000 atoms Performance: 7.667 ns/day, 3.130 hours/ns, 88.741 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 1.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.14594 | 0.14594 | 0.14594 | 0.0 | 1.30 Other | | 0.01267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324304 ave 324304 max 324304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324304 Ave neighs/atom = 162.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.913846653992, Press = -0.566256282589261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8428.8017 -8428.8017 -8502.3113 -8502.3113 284.48964 284.48964 23720.966 23720.966 2583.5514 2583.5514 248000 -8425.1992 -8425.1992 -8500.815 -8500.815 292.6411 292.6411 23745.531 23745.531 1142.1763 1142.1763 Loop time of 9.15831 on 1 procs for 1000 steps with 2000 atoms Performance: 9.434 ns/day, 2.544 hours/ns, 109.190 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9857 | 8.9857 | 8.9857 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12562 | 0.12562 | 0.12562 | 0.0 | 1.37 Other | | 0.01263 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324286 ave 324286 max 324286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324286 Ave neighs/atom = 162.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.908187989276, Press = -0.626339594282526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8425.1992 -8425.1992 -8500.815 -8500.815 292.6411 292.6411 23745.531 23745.531 1142.1763 1142.1763 249000 -8426.5969 -8426.5969 -8502.3559 -8502.3559 293.19504 293.19504 23746.674 23746.674 1351.2044 1351.2044 Loop time of 9.10369 on 1 procs for 1000 steps with 2000 atoms Performance: 9.491 ns/day, 2.529 hours/ns, 109.846 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9509 | 8.9509 | 8.9509 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033787 | 0.033787 | 0.033787 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10633 | 0.10633 | 0.10633 | 0.0 | 1.17 Other | | 0.01265 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323668 ave 323668 max 323668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323668 Ave neighs/atom = 161.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.909443535842, Press = -0.600003789680482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8426.5969 -8426.5969 -8502.3559 -8502.3559 293.19504 293.19504 23746.674 23746.674 1351.2044 1351.2044 250000 -8429.3379 -8429.3379 -8503.5872 -8503.5872 287.3522 287.3522 23745.659 23745.659 1001.3281 1001.3281 Loop time of 9.44975 on 1 procs for 1000 steps with 2000 atoms Performance: 9.143 ns/day, 2.625 hours/ns, 105.823 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2368 | 9.2368 | 9.2368 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074286 | 0.074286 | 0.074286 | 0.0 | 0.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12603 | 0.12603 | 0.12603 | 0.0 | 1.33 Other | | 0.01262 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324010 ave 324010 max 324010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324010 Ave neighs/atom = 162.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.904793214357, Press = -0.614328112386083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8429.3379 -8429.3379 -8503.5872 -8503.5872 287.3522 287.3522 23745.659 23745.659 1001.3281 1001.3281 251000 -8426.9296 -8426.9296 -8501.3384 -8501.3384 287.96989 287.96989 23737.204 23737.204 2030.494 2030.494 Loop time of 9.70869 on 1 procs for 1000 steps with 2000 atoms Performance: 8.899 ns/day, 2.697 hours/ns, 103.001 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4757 | 9.4757 | 9.4757 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074081 | 0.074081 | 0.074081 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14609 | 0.14609 | 0.14609 | 0.0 | 1.50 Other | | 0.01281 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324224 ave 324224 max 324224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324224 Ave neighs/atom = 162.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.902375259156, Press = -0.717059050649047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8426.9296 -8426.9296 -8501.3384 -8501.3384 287.96989 287.96989 23737.204 23737.204 2030.494 2030.494 252000 -8426.3473 -8426.3473 -8503.1924 -8503.1924 297.39849 297.39849 23726.68 23726.68 2194.117 2194.117 Loop time of 9.62645 on 1 procs for 1000 steps with 2000 atoms Performance: 8.975 ns/day, 2.674 hours/ns, 103.880 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3528 | 9.3528 | 9.3528 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053302 | 0.053302 | 0.053302 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20737 | 0.20737 | 0.20737 | 0.0 | 2.15 Other | | 0.01294 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324172 ave 324172 max 324172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324172 Ave neighs/atom = 162.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.892256149353, Press = -0.775984668912786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8426.3473 -8426.3473 -8503.1924 -8503.1924 297.39849 297.39849 23726.68 23726.68 2194.117 2194.117 253000 -8429.0726 -8429.0726 -8504.3048 -8504.3048 291.15648 291.15648 23729.453 23729.453 1594.4664 1594.4664 Loop time of 8.98726 on 1 procs for 1000 steps with 2000 atoms Performance: 9.614 ns/day, 2.496 hours/ns, 111.269 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8137 | 8.8137 | 8.8137 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10707 | 0.10707 | 0.10707 | 0.0 | 1.19 Other | | 0.03252 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324000 ave 324000 max 324000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324000 Ave neighs/atom = 162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.891273346663, Press = -0.795454051744724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8429.0726 -8429.0726 -8504.3048 -8504.3048 291.15648 291.15648 23729.453 23729.453 1594.4664 1594.4664 254000 -8424.6632 -8424.6632 -8502.1346 -8502.1346 299.82227 299.82227 23745.226 23745.226 1252.7046 1252.7046 Loop time of 8.43118 on 1 procs for 1000 steps with 2000 atoms Performance: 10.248 ns/day, 2.342 hours/ns, 118.607 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2171 | 8.2171 | 8.2171 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 1.75 Other | | 0.03265 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324206 ave 324206 max 324206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324206 Ave neighs/atom = 162.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.89762928779, Press = -0.729433865061426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8424.6632 -8424.6632 -8502.1346 -8502.1346 299.82227 299.82227 23745.226 23745.226 1252.7046 1252.7046 255000 -8427.6239 -8427.6239 -8505.3253 -8505.3253 300.71247 300.71247 23745.21 23745.21 501.68042 501.68042 Loop time of 9.04201 on 1 procs for 1000 steps with 2000 atoms Performance: 9.555 ns/day, 2.512 hours/ns, 110.595 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8371 | 8.8371 | 8.8371 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13594 | 0.13594 | 0.13594 | 0.0 | 1.50 Other | | 0.01447 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323988 ave 323988 max 323988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323988 Ave neighs/atom = 161.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906957539495, Press = -0.778830749386825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8427.6239 -8427.6239 -8505.3253 -8505.3253 300.71247 300.71247 23745.21 23745.21 501.68042 501.68042 256000 -8422.0892 -8422.0892 -8500.9781 -8500.9781 305.30813 305.30813 23754.939 23754.939 892.18662 892.18662 Loop time of 8.51491 on 1 procs for 1000 steps with 2000 atoms Performance: 10.147 ns/day, 2.365 hours/ns, 117.441 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3129 | 8.3129 | 8.3129 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080084 | 0.080084 | 0.080084 | 0.0 | 0.94 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088436 | 0.088436 | 0.088436 | 0.0 | 1.04 Other | | 0.03343 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324350 ave 324350 max 324350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324350 Ave neighs/atom = 162.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.913720392388, Press = -0.733294862496172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8422.0892 -8422.0892 -8500.9781 -8500.9781 305.30813 305.30813 23754.939 23754.939 892.18662 892.18662 257000 -8427.3281 -8427.3281 -8501.8188 -8501.8188 288.28665 288.28665 23750.767 23750.767 932.52813 932.52813 Loop time of 11.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 7.681 ns/day, 3.125 hours/ns, 88.902 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094629 | 0.094629 | 0.094629 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 1.32 Other | | 0.01293 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323456 ave 323456 max 323456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323456 Ave neighs/atom = 161.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922467928885, Press = -0.68641424715616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8427.3281 -8427.3281 -8501.8188 -8501.8188 288.28665 288.28665 23750.767 23750.767 932.52813 932.52813 258000 -8425.1885 -8425.1885 -8502.0389 -8502.0389 297.41891 297.41891 23746.636 23746.636 1240.9031 1240.9031 Loop time of 10.9099 on 1 procs for 1000 steps with 2000 atoms Performance: 7.919 ns/day, 3.031 hours/ns, 91.660 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074077 | 0.074077 | 0.074077 | 0.0 | 0.68 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.99 Other | | 0.03282 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323722 ave 323722 max 323722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323722 Ave neighs/atom = 161.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.923135599626, Press = -0.780577045352161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8425.1885 -8425.1885 -8502.0389 -8502.0389 297.41891 297.41891 23746.636 23746.636 1240.9031 1240.9031 259000 -8428.9667 -8428.9667 -8503.6489 -8503.6489 289.02765 289.02765 23744.316 23744.316 1128.8592 1128.8592 Loop time of 8.99991 on 1 procs for 1000 steps with 2000 atoms Performance: 9.600 ns/day, 2.500 hours/ns, 111.112 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8078 | 8.8078 | 8.8078 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 1.60 Other | | 0.01261 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323794 ave 323794 max 323794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323794 Ave neighs/atom = 161.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914520528298, Press = -0.852432332843195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8428.9667 -8428.9667 -8503.6489 -8503.6489 289.02765 289.02765 23744.316 23744.316 1128.8592 1128.8592 260000 -8425.1205 -8425.1205 -8501.6369 -8501.6369 296.12641 296.12641 23749.63 23749.63 826.48484 826.48484 Loop time of 8.49137 on 1 procs for 1000 steps with 2000 atoms Performance: 10.175 ns/day, 2.359 hours/ns, 117.767 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2753 | 8.2753 | 8.2753 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054739 | 0.054739 | 0.054739 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.39 Other | | 0.04307 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324284 ave 324284 max 324284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324284 Ave neighs/atom = 162.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915783685008, Press = -0.910473671140009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8425.1205 -8425.1205 -8501.6369 -8501.6369 296.12641 296.12641 23749.63 23749.63 826.48484 826.48484 261000 -8427.4476 -8427.4476 -8503.1131 -8503.1131 292.8334 292.8334 23755.256 23755.256 102.40682 102.40682 Loop time of 10.3409 on 1 procs for 1000 steps with 2000 atoms Performance: 8.355 ns/day, 2.872 hours/ns, 96.703 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.085 | 10.085 | 10.085 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094793 | 0.094793 | 0.094793 | 0.0 | 0.92 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 1.05 Other | | 0.05308 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323530 ave 323530 max 323530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323530 Ave neighs/atom = 161.765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921307231208, Press = -0.837917801959787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8427.4476 -8427.4476 -8503.1131 -8503.1131 292.8334 292.8334 23755.256 23755.256 102.40682 102.40682 262000 -8425.3385 -8425.3385 -8500.7132 -8500.7132 291.70773 291.70773 23770.782 23770.782 -523.89126 -523.89126 Loop time of 11.0641 on 1 procs for 1000 steps with 2000 atoms Performance: 7.809 ns/day, 3.073 hours/ns, 90.382 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05437 | 0.05437 | 0.05437 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 1.34 Other | | 0.01281 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323636 ave 323636 max 323636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323636 Ave neighs/atom = 161.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922179846382, Press = -0.74189422059127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8425.3385 -8425.3385 -8500.7132 -8500.7132 291.70773 291.70773 23770.782 23770.782 -523.89126 -523.89126 263000 -8428.9047 -8428.9047 -8502.8841 -8502.8841 286.30789 286.30789 23766.567 23766.567 -561.71464 -561.71464 Loop time of 9.80645 on 1 procs for 1000 steps with 2000 atoms Performance: 8.811 ns/day, 2.724 hours/ns, 101.974 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6111 | 9.6111 | 9.6111 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054729 | 0.054729 | 0.054729 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10779 | 0.10779 | 0.10779 | 0.0 | 1.10 Other | | 0.03277 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323038 ave 323038 max 323038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323038 Ave neighs/atom = 161.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.923791015828, Press = -0.669257186435023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8428.9047 -8428.9047 -8502.8841 -8502.8841 286.30789 286.30789 23766.567 23766.567 -561.71464 -561.71464 264000 -8425.8925 -8425.8925 -8501.2082 -8501.2082 291.47953 291.47953 23786.032 23786.032 -1540.5128 -1540.5128 Loop time of 7.84707 on 1 procs for 1000 steps with 2000 atoms Performance: 11.010 ns/day, 2.180 hours/ns, 127.436 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6871 | 7.6871 | 7.6871 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034832 | 0.034832 | 0.034832 | 0.0 | 0.44 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.11193 | 0.11193 | 0.11193 | 0.0 | 1.43 Other | | 0.01312 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323418 ave 323418 max 323418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323418 Ave neighs/atom = 161.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919295483527, Press = -0.712426821393538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8425.8925 -8425.8925 -8501.2082 -8501.2082 291.47953 291.47953 23786.032 23786.032 -1540.5128 -1540.5128 265000 -8429.7061 -8429.7061 -8504.3237 -8504.3237 288.77749 288.77749 23817.954 23817.954 -4386.1546 -4386.1546 Loop time of 10.6384 on 1 procs for 1000 steps with 2000 atoms Performance: 8.122 ns/day, 2.955 hours/ns, 93.999 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054286 | 0.054286 | 0.054286 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15735 | 0.15735 | 0.15735 | 0.0 | 1.48 Other | | 0.04296 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322556 ave 322556 max 322556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322556 Ave neighs/atom = 161.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.911462644789, Press = -0.685537330765615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8429.7061 -8429.7061 -8504.3237 -8504.3237 288.77749 288.77749 23817.954 23817.954 -4386.1546 -4386.1546 266000 -8424.8411 -8424.8411 -8501.1241 -8501.1241 295.22335 295.22335 23813.184 23813.184 -3538.5068 -3538.5068 Loop time of 9.50761 on 1 procs for 1000 steps with 2000 atoms Performance: 9.087 ns/day, 2.641 hours/ns, 105.179 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3134 | 9.3134 | 9.3134 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074565 | 0.074565 | 0.074565 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10693 | 0.10693 | 0.10693 | 0.0 | 1.12 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322388 ave 322388 max 322388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322388 Ave neighs/atom = 161.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906241961789, Press = -0.501496583821491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8424.8411 -8424.8411 -8501.1241 -8501.1241 295.22335 295.22335 23813.184 23813.184 -3538.5068 -3538.5068 267000 -8426.4586 -8426.4586 -8504.1769 -8504.1769 300.7778 300.7778 23785.385 23785.385 -1894.4746 -1894.4746 Loop time of 9.68796 on 1 procs for 1000 steps with 2000 atoms Performance: 8.918 ns/day, 2.691 hours/ns, 103.221 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4626 | 9.4626 | 9.4626 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054236 | 0.054236 | 0.054236 | 0.0 | 0.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 1.43 Other | | 0.03297 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322266 ave 322266 max 322266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322266 Ave neighs/atom = 161.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.903707719713, Press = -0.563837798198655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8426.4586 -8426.4586 -8504.1769 -8504.1769 300.7778 300.7778 23785.385 23785.385 -1894.4746 -1894.4746 268000 -8427.9614 -8427.9614 -8505.0362 -8505.0362 298.28742 298.28742 23787.226 23787.226 -2390.7886 -2390.7886 Loop time of 10.378 on 1 procs for 1000 steps with 2000 atoms Performance: 8.325 ns/day, 2.883 hours/ns, 96.358 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075135 | 0.075135 | 0.075135 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 1.43 Other | | 0.03301 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323342 ave 323342 max 323342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323342 Ave neighs/atom = 161.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.912307661968, Press = -0.62479242045888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8427.9614 -8427.9614 -8505.0362 -8505.0362 298.28742 298.28742 23787.226 23787.226 -2390.7886 -2390.7886 269000 -8426.49 -8426.49 -8503.6043 -8503.6043 298.44029 298.44029 23790.342 23790.342 -2471.7215 -2471.7215 Loop time of 10.9103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.919 ns/day, 3.031 hours/ns, 91.657 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034534 | 0.034534 | 0.034534 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 1.55 Other | | 0.01312 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323040 ave 323040 max 323040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323040 Ave neighs/atom = 161.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917299761565, Press = -0.578091995852009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8426.49 -8426.49 -8503.6043 -8503.6043 298.44029 298.44029 23790.342 23790.342 -2471.7215 -2471.7215 270000 -8428.6787 -8428.6787 -8502.1999 -8502.1999 284.53428 284.53428 23787.321 23787.321 -1757.9912 -1757.9912 Loop time of 11.2798 on 1 procs for 1000 steps with 2000 atoms Performance: 7.660 ns/day, 3.133 hours/ns, 88.654 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.035 | 11.035 | 11.035 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074588 | 0.074588 | 0.074588 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15688 | 0.15688 | 0.15688 | 0.0 | 1.39 Other | | 0.01301 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322814 ave 322814 max 322814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322814 Ave neighs/atom = 161.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.925423639932, Press = -0.518638600726889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8428.6787 -8428.6787 -8502.1999 -8502.1999 284.53428 284.53428 23787.321 23787.321 -1757.9912 -1757.9912 271000 -8426.5617 -8426.5617 -8500.6915 -8500.6915 286.88996 286.88996 23797.964 23797.964 -2299.7931 -2299.7931 Loop time of 10.0129 on 1 procs for 1000 steps with 2000 atoms Performance: 8.629 ns/day, 2.781 hours/ns, 99.871 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8167 | 9.8167 | 9.8167 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054779 | 0.054779 | 0.054779 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10851 | 0.10851 | 0.10851 | 0.0 | 1.08 Other | | 0.03296 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323220 ave 323220 max 323220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323220 Ave neighs/atom = 161.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.926823643199, Press = -0.398435980885016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8426.5617 -8426.5617 -8500.6915 -8500.6915 286.88996 286.88996 23797.964 23797.964 -2299.7931 -2299.7931 272000 -8428.2238 -8428.2238 -8501.8357 -8501.8357 284.8856 284.8856 23802.019 23802.019 -2551.9794 -2551.9794 Loop time of 10.4418 on 1 procs for 1000 steps with 2000 atoms Performance: 8.274 ns/day, 2.901 hours/ns, 95.769 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054059 | 0.054059 | 0.054059 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1282 | 0.1282 | 0.1282 | 0.0 | 1.23 Other | | 0.01286 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322808 ave 322808 max 322808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322808 Ave neighs/atom = 161.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.929168937015, Press = -0.220546427762838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8428.2238 -8428.2238 -8501.8357 -8501.8357 284.8856 284.8856 23802.019 23802.019 -2551.9794 -2551.9794 273000 -8424.5892 -8424.5892 -8502.0282 -8502.0282 299.69687 299.69687 23794.649 23794.649 -2240.7539 -2240.7539 Loop time of 9.5493 on 1 procs for 1000 steps with 2000 atoms Performance: 9.048 ns/day, 2.653 hours/ns, 104.720 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.292 | 9.292 | 9.292 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054586 | 0.054586 | 0.054586 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18949 | 0.18949 | 0.18949 | 0.0 | 1.98 Other | | 0.01315 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322730 ave 322730 max 322730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322730 Ave neighs/atom = 161.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.941585598471, Press = -0.304181358821125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8424.5892 -8424.5892 -8502.0282 -8502.0282 299.69687 299.69687 23794.649 23794.649 -2240.7539 -2240.7539 274000 -8426.852 -8426.852 -8502.1294 -8502.1294 291.33118 291.33118 23776.282 23776.282 -1028.0875 -1028.0875 Loop time of 8.65999 on 1 procs for 1000 steps with 2000 atoms Performance: 9.977 ns/day, 2.406 hours/ns, 115.474 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4621 | 8.4621 | 8.4621 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034804 | 0.034804 | 0.034804 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 1.73 Other | | 0.01314 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322628 ave 322628 max 322628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322628 Ave neighs/atom = 161.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942106861362, Press = -0.365639243855155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8426.852 -8426.852 -8502.1294 -8502.1294 291.33118 291.33118 23776.282 23776.282 -1028.0875 -1028.0875 275000 -8424.3454 -8424.3454 -8502.0311 -8502.0311 300.6516 300.6516 23782.005 23782.005 -1216.6948 -1216.6948 Loop time of 10.8923 on 1 procs for 1000 steps with 2000 atoms Performance: 7.932 ns/day, 3.026 hours/ns, 91.808 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.677 | 10.677 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074329 | 0.074329 | 0.074329 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12761 | 0.12761 | 0.12761 | 0.0 | 1.17 Other | | 0.01302 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323508 ave 323508 max 323508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323508 Ave neighs/atom = 161.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.950930578257, Press = -0.411221813922235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8424.3454 -8424.3454 -8502.0311 -8502.0311 300.6516 300.6516 23782.005 23782.005 -1216.6948 -1216.6948 276000 -8426.8626 -8426.8626 -8500.893 -8500.893 286.5054 286.5054 23787.059 23787.059 -1601.6783 -1601.6783 Loop time of 9.53999 on 1 procs for 1000 steps with 2000 atoms Performance: 9.057 ns/day, 2.650 hours/ns, 104.822 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3645 | 9.3645 | 9.3645 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05444 | 0.05444 | 0.05444 | 0.0 | 0.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10807 | 0.10807 | 0.10807 | 0.0 | 1.13 Other | | 0.01292 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323156 ave 323156 max 323156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323156 Ave neighs/atom = 161.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.956962425537, Press = -0.317480509636015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8426.8626 -8426.8626 -8500.893 -8500.893 286.5054 286.5054 23787.059 23787.059 -1601.6783 -1601.6783 277000 -8422.2853 -8422.2853 -8498.587 -8498.587 295.29539 295.29539 23802.184 23802.184 -2320.7621 -2320.7621 Loop time of 8.32045 on 1 procs for 1000 steps with 2000 atoms Performance: 10.384 ns/day, 2.311 hours/ns, 120.186 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1252 | 8.1252 | 8.1252 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054497 | 0.054497 | 0.054497 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 1.54 Other | | 0.01277 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323006 ave 323006 max 323006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323006 Ave neighs/atom = 161.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.964121051712, Press = -0.221605495297813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8422.2853 -8422.2853 -8498.587 -8498.587 295.29539 295.29539 23802.184 23802.184 -2320.7621 -2320.7621 278000 -8426.8167 -8426.8167 -8502.1785 -8502.1785 291.65778 291.65778 23783.48 23783.48 -1351.3977 -1351.3977 Loop time of 10.1694 on 1 procs for 1000 steps with 2000 atoms Performance: 8.496 ns/day, 2.825 hours/ns, 98.334 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.012 | 10.012 | 10.012 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034515 | 0.034515 | 0.034515 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.10937 | 0.10937 | 0.10937 | 0.0 | 1.08 Other | | 0.01316 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322236 ave 322236 max 322236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322236 Ave neighs/atom = 161.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23761.1269688712 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0