# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.851000159978866*${_u_distance} variable latticeconst_converted equal 2.851000159978866*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100015997887 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000299931 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_042630680993_000-files/b'library.Fe.meam' Fe ./SM_042630680993_000-files/b'Fe.meam' 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 23173.5049520215 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5049520215/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5049520215/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5049520215/(1*1*${_u_distance}) variable V0_metal equal 23173.5049520215/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.5049520215*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.5049520215 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.4198 -8509.4198 -8579.9993 -8579.9993 273.15 273.15 23173.505 23173.505 3253.1658 3253.1658 1000 -8436.4123 -8436.4123 -8505.2928 -8505.2928 266.57458 266.57458 23341.723 23341.723 1452.1713 1452.1713 Loop time of 118.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 32.992 hours/ns, 8.419 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.29 | 118.29 | 118.29 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087627 | 0.087627 | 0.087627 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.28791 | 0.28791 | 0.28791 | 0.0 | 0.24 Other | | 0.1025 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64000 ave 64000 max 64000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8436.4123 -8436.4123 -8505.2928 -8505.2928 266.57458 266.57458 23341.723 23341.723 1452.1713 1452.1713 2000 -8435.7178 -8435.7178 -8504.2739 -8504.2739 265.31902 265.31902 23391.334 23391.334 -1832.7755 -1832.7755 Loop time of 118.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.732 ns/day, 32.801 hours/ns, 8.469 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.6 | 117.6 | 117.6 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057041 | 0.057041 | 0.057041 | 0.0 | 0.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.41866 | 0.41866 | 0.41866 | 0.0 | 0.35 Other | | 0.01225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64171 ave 64171 max 64171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128342 ave 128342 max 128342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128342 Ave neighs/atom = 64.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8435.7178 -8435.7178 -8504.2739 -8504.2739 265.31902 265.31902 23391.334 23391.334 -1832.7755 -1832.7755 3000 -8437.5191 -8437.5191 -8511.3034 -8511.3034 285.55292 285.55292 23377.447 23377.447 -1589.4628 -1589.4628 Loop time of 116.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.744 ns/day, 32.265 hours/ns, 8.609 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.76 | 115.76 | 115.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086591 | 0.086591 | 0.086591 | 0.0 | 0.07 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26668 | 0.26668 | 0.26668 | 0.0 | 0.23 Other | | 0.04186 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64110 ave 64110 max 64110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.5191 -8437.5191 -8511.3034 -8511.3034 285.55292 285.55292 23377.447 23377.447 -1589.4628 -1589.4628 4000 -8435.3336 -8435.3336 -8503.3227 -8503.3227 263.12478 263.12478 23362.575 23362.575 317.9494 317.9494 Loop time of 115.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.746 ns/day, 32.178 hours/ns, 8.633 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.23 | 115.23 | 115.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35745 | 0.35745 | 0.35745 | 0.0 | 0.31 Other | | 0.1023 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64090 ave 64090 max 64090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128180 ave 128180 max 128180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128180 Ave neighs/atom = 64.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8435.3336 -8435.3336 -8503.3227 -8503.3227 263.12478 263.12478 23362.575 23362.575 317.9494 317.9494 5000 -8437.6135 -8437.6135 -8510.4485 -8510.4485 281.87913 281.87913 23353.538 23353.538 226.04179 226.04179 Loop time of 116.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.743 ns/day, 32.291 hours/ns, 8.602 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.64 | 115.64 | 115.64 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14664 | 0.14664 | 0.14664 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44756 | 0.44756 | 0.44756 | 0.0 | 0.39 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64138 ave 64138 max 64138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 268.459932007975, Press = -185.08179080116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8437.6135 -8437.6135 -8510.4485 -8510.4485 281.87913 281.87913 23353.538 23353.538 226.04179 226.04179 6000 -8435.6128 -8435.6128 -8504.6736 -8504.6736 267.27236 267.27236 23351.755 23351.755 1189.9107 1189.9107 Loop time of 114.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.812 hours/ns, 8.732 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.77 | 113.77 | 113.77 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23671 | 0.23671 | 0.23671 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.51032 | 0.51032 | 0.51032 | 0.0 | 0.45 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64091 ave 64091 max 64091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.236761005323, Press = -19.4291695357184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.6128 -8435.6128 -8504.6736 -8504.6736 267.27236 267.27236 23351.755 23351.755 1189.9107 1189.9107 7000 -8438.1643 -8438.1643 -8507.9067 -8507.9067 269.91049 269.91049 23351.705 23351.705 564.23206 564.23206 Loop time of 115.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.123 hours/ns, 8.647 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.06 | 115.06 | 115.06 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42031 | 0.42031 | 0.42031 | 0.0 | 0.36 Other | | 0.04194 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64127 ave 64127 max 64127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.525715850248, Press = 16.7177400825589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8438.1643 -8438.1643 -8507.9067 -8507.9067 269.91049 269.91049 23351.705 23351.705 564.23206 564.23206 8000 -8436.4822 -8436.4822 -8504.7114 -8504.7114 264.05392 264.05392 23378.377 23378.377 -826.90625 -826.90625 Loop time of 111.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.850 hours/ns, 9.004 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.67 | 110.67 | 110.67 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057097 | 0.057097 | 0.057097 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2908 | 0.2908 | 0.2908 | 0.0 | 0.26 Other | | 0.04186 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64106 ave 64106 max 64106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.023404000875, Press = 9.49499112340975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8436.4822 -8436.4822 -8504.7114 -8504.7114 264.05392 264.05392 23378.377 23378.377 -826.90625 -826.90625 9000 -8433.1558 -8433.1558 -8503.5383 -8503.5383 272.38766 272.38766 23419.15 23419.15 -3371.329 -3371.329 Loop time of 108.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.242 hours/ns, 9.185 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.36 | 108.36 | 108.36 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076402 | 0.076402 | 0.076402 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31503 | 0.31503 | 0.31503 | 0.0 | 0.29 Other | | 0.1219 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64111 ave 64111 max 64111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.311540755805, Press = -6.97096646913082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8433.1558 -8433.1558 -8503.5383 -8503.5383 272.38766 272.38766 23419.15 23419.15 -3371.329 -3371.329 10000 -8436.2143 -8436.2143 -8506.771 -8506.771 273.06178 273.06178 23377.738 23377.738 -983.95273 -983.95273 Loop time of 103.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.796 hours/ns, 9.647 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.27 | 103.27 | 103.27 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096211 | 0.096211 | 0.096211 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29017 | 0.29017 | 0.29017 | 0.0 | 0.28 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64100 ave 64100 max 64100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.885271363805, Press = -15.4402298446124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8436.2143 -8436.2143 -8506.771 -8506.771 273.06178 273.06178 23377.738 23377.738 -983.95273 -983.95273 11000 -8435.6774 -8435.6774 -8506.7129 -8506.7129 274.91472 274.91472 23357.082 23357.082 534.6609 534.6609 Loop time of 104.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.130 hours/ns, 9.536 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.51 | 104.51 | 104.51 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076652 | 0.076652 | 0.076652 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2425 | 0.2425 | 0.2425 | 0.0 | 0.23 Other | | 0.042 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64115 ave 64115 max 64115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.810689242954, Press = -4.74953051326048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8435.6774 -8435.6774 -8506.7129 -8506.7129 274.91472 274.91472 23357.082 23357.082 534.6609 534.6609 12000 -8437.0993 -8437.0993 -8506.8186 -8506.8186 269.82089 269.82089 23343.614 23343.614 1261.9804 1261.9804 Loop time of 103.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.714 hours/ns, 9.674 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.04 | 103.04 | 103.04 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17002 | 0.17002 | 0.17002 | 0.0 | 0.16 Other | | 0.01178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64136 ave 64136 max 64136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128272 ave 128272 max 128272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128272 Ave neighs/atom = 64.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91448169143, Press = -1.46518457889555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8437.0993 -8437.0993 -8506.8186 -8506.8186 269.82089 269.82089 23343.614 23343.614 1261.9804 1261.9804 13000 -8434.6581 -8434.6581 -8505.0762 -8505.0762 272.5255 272.5255 23344.462 23344.462 1556.9231 1556.9231 Loop time of 97.6626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.128 hours/ns, 10.239 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.284 | 97.284 | 97.284 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056362 | 0.056362 | 0.056362 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28055 | 0.28055 | 0.28055 | 0.0 | 0.29 Other | | 0.04188 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64110 ave 64110 max 64110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.966389173002, Press = 2.72000911740998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8434.6581 -8434.6581 -8505.0762 -8505.0762 272.5255 272.5255 23344.462 23344.462 1556.9231 1556.9231 14000 -8435.8043 -8435.8043 -8506.9812 -8506.9812 275.46171 275.46171 23374.819 23374.819 -952.37761 -952.37761 Loop time of 99.9397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.761 hours/ns, 10.006 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.308 | 99.308 | 99.308 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12613 | 0.12613 | 0.12613 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.46354 | 0.46354 | 0.46354 | 0.0 | 0.46 Other | | 0.04188 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64140 ave 64140 max 64140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.986614571303, Press = 6.90199680331694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8435.8043 -8435.8043 -8506.9812 -8506.9812 275.46171 275.46171 23374.819 23374.819 -952.37761 -952.37761 15000 -8435.8277 -8435.8277 -8504.6408 -8504.6408 266.31373 266.31373 23416.914 23416.914 -3628.1259 -3628.1259 Loop time of 95.0515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.403 hours/ns, 10.521 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.683 | 94.683 | 94.683 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11626 | 0.11626 | 0.11626 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.22 Other | | 0.04185 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64145 ave 64145 max 64145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128290 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.978604756031, Press = 1.81808905698095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8435.8277 -8435.8277 -8504.6408 -8504.6408 266.31373 266.31373 23416.914 23416.914 -3628.1259 -3628.1259 16000 -8435.3456 -8435.3456 -8506.308 -8506.308 274.63195 274.63195 23391.224 23391.224 -1880.4028 -1880.4028 Loop time of 82.9368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.038 hours/ns, 12.057 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.647 | 82.647 | 82.647 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086128 | 0.086128 | 0.086128 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1721 | 0.1721 | 0.1721 | 0.0 | 0.21 Other | | 0.03193 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64111 ave 64111 max 64111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.219448657851, Press = -6.53128346197095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8435.3456 -8435.3456 -8506.308 -8506.308 274.63195 274.63195 23391.224 23391.224 -1880.4028 -1880.4028 17000 -8436.3974 -8436.3974 -8508.0355 -8508.0355 277.24659 277.24659 23358.681 23358.681 44.9517 44.9517 Loop time of 82.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.048 ns/day, 22.904 hours/ns, 12.128 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.146 | 82.146 | 82.146 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086143 | 0.086143 | 0.086143 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21066 | 0.21066 | 0.21066 | 0.0 | 0.26 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64115 ave 64115 max 64115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.235250658328, Press = -5.98060824603373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8436.3974 -8436.3974 -8508.0355 -8508.0355 277.24659 277.24659 23358.681 23358.681 44.9517 44.9517 18000 -8434.1463 -8434.1463 -8506.4111 -8506.4111 279.6724 279.6724 23337.861 23337.861 1808.7333 1808.7333 Loop time of 80.8302 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.453 hours/ns, 12.372 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.361 | 80.361 | 80.361 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16654 | 0.16654 | 0.16654 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25064 | 0.25064 | 0.25064 | 0.0 | 0.31 Other | | 0.05186 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64112 ave 64112 max 64112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383874058481, Press = -1.61918391589669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8434.1463 -8434.1463 -8506.4111 -8506.4111 279.6724 279.6724 23337.861 23337.861 1808.7333 1808.7333 19000 -8438.9977 -8438.9977 -8509.1676 -8509.1676 271.56459 271.56459 23341.747 23341.747 1106.2098 1106.2098 Loop time of 77.6694 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.575 hours/ns, 12.875 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.293 | 77.293 | 77.293 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096147 | 0.096147 | 0.096147 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26896 | 0.26896 | 0.26896 | 0.0 | 0.35 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64141 ave 64141 max 64141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128282 ave 128282 max 128282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128282 Ave neighs/atom = 64.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.367653792013, Press = 1.35452820258557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8438.9977 -8438.9977 -8509.1676 -8509.1676 271.56459 271.56459 23341.747 23341.747 1106.2098 1106.2098 20000 -8434.9081 -8434.9081 -8505.0126 -8505.0126 271.31161 271.31161 23365.142 23365.142 100.1878 100.1878 Loop time of 76.3823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.131 ns/day, 21.217 hours/ns, 13.092 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.135 | 76.135 | 76.135 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.22 Other | | 0.0517 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64122 ave 64122 max 64122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.252624749279, Press = 1.58066572079084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8434.9081 -8434.9081 -8505.0126 -8505.0126 271.31161 271.31161 23365.142 23365.142 100.1878 100.1878 21000 -8433.9054 -8433.9054 -8505.1733 -8505.1733 275.81407 275.81407 23374.871 23374.871 -720.14097 -720.14097 Loop time of 72.8289 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.230 hours/ns, 13.731 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.469 | 72.469 | 72.469 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046193 | 0.046193 | 0.046193 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.41 Other | | 0.0118 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64119 ave 64119 max 64119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128238 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.194187182795, Press = -0.718669382489748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8433.9054 -8433.9054 -8505.1733 -8505.1733 275.81407 275.81407 23374.871 23374.871 -720.14097 -720.14097 22000 -8437.2034 -8437.2034 -8506.2342 -8506.2342 267.15645 267.15645 23366.785 23366.785 -257.48154 -257.48154 Loop time of 70.5104 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.586 hours/ns, 14.182 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.272 | 70.272 | 70.272 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06602 | 0.06602 | 0.06602 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.23 Other | | 0.01174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64119 ave 64119 max 64119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128238 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.226062437755, Press = -0.788233186482326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8437.2034 -8437.2034 -8506.2342 -8506.2342 267.15645 267.15645 23366.785 23366.785 -257.48154 -257.48154 23000 -8432.4907 -8432.4907 -8504.8287 -8504.8287 279.95553 279.95553 23374.442 23374.442 -418.79468 -418.79468 Loop time of 69.5208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.243 ns/day, 19.311 hours/ns, 14.384 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.312 | 69.312 | 69.312 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046726 | 0.046726 | 0.046726 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.22 Other | | 0.01184 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64131 ave 64131 max 64131 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128262 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.233589491232, Press = -0.853269534849255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8432.4907 -8432.4907 -8504.8287 -8504.8287 279.95553 279.95553 23374.442 23374.442 -418.79468 -418.79468 24000 -8436.9363 -8436.9363 -8507.9659 -8507.9659 274.89216 274.89216 23361.653 23361.653 -104.36946 -104.36946 Loop time of 72.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.188 ns/day, 20.194 hours/ns, 13.755 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.41 | 72.41 | 72.41 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17023 | 0.17023 | 0.17023 | 0.0 | 0.23 Other | | 0.01175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64117 ave 64117 max 64117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.332055997522, Press = -2.65225098618934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8436.9363 -8436.9363 -8507.9659 -8507.9659 274.89216 274.89216 23361.653 23361.653 -104.36946 -104.36946 25000 -8433.5558 -8433.5558 -8505.0742 -8505.0742 276.78372 276.78372 23329.772 23329.772 2524.8274 2524.8274 Loop time of 71.5048 on 1 procs for 1000 steps with 2000 atoms Performance: 1.208 ns/day, 19.862 hours/ns, 13.985 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.056 | 71.056 | 71.056 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27027 | 0.27027 | 0.27027 | 0.0 | 0.38 Other | | 0.07188 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64091 ave 64091 max 64091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41547863724, Press = -2.1974811828509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8433.5558 -8433.5558 -8505.0742 -8505.0742 276.78372 276.78372 23329.772 23329.772 2524.8274 2524.8274 26000 -8436.8968 -8436.8968 -8506.9541 -8506.9541 271.12919 271.12919 23318.694 23318.694 3018.9848 3018.9848 Loop time of 70.928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.702 hours/ns, 14.099 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.64 | 70.64 | 70.64 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046124 | 0.046124 | 0.046124 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23024 | 0.23024 | 0.23024 | 0.0 | 0.32 Other | | 0.01176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64157 ave 64157 max 64157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128314 ave 128314 max 128314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128314 Ave neighs/atom = 64.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.466002064655, Press = 2.03065381768985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8436.8968 -8436.8968 -8506.9541 -8506.9541 271.12919 271.12919 23318.694 23318.694 3018.9848 3018.9848 27000 -8431.7358 -8431.7358 -8503.0629 -8503.0629 276.04337 276.04337 23369.761 23369.761 42.99026 42.99026 Loop time of 70.2327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.509 hours/ns, 14.238 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.833 | 69.833 | 69.833 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046886 | 0.046886 | 0.046886 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32097 | 0.32097 | 0.32097 | 0.0 | 0.46 Other | | 0.03209 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64123 ave 64123 max 64123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128246 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.550553696302, Press = 2.19184385114482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8431.7358 -8431.7358 -8503.0629 -8503.0629 276.04337 276.04337 23369.761 23369.761 42.99026 42.99026 28000 -8436.1843 -8436.1843 -8508.3554 -8508.3554 279.30943 279.30943 23380.457 23380.457 -1414.1468 -1414.1468 Loop time of 67.1848 on 1 procs for 1000 steps with 2000 atoms Performance: 1.286 ns/day, 18.662 hours/ns, 14.884 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.879 | 66.879 | 66.879 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086063 | 0.086063 | 0.086063 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 0.25 Other | | 0.05179 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64128 ave 64128 max 64128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128256 ave 128256 max 128256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128256 Ave neighs/atom = 64.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.586042984121, Press = 0.173854020277635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8436.1843 -8436.1843 -8508.3554 -8508.3554 279.30943 279.30943 23380.457 23380.457 -1414.1468 -1414.1468 29000 -8434.104 -8434.104 -8506.465 -8506.465 280.04476 280.04476 23384.696 23384.696 -1355.7949 -1355.7949 Loop time of 62.0456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.393 ns/day, 17.235 hours/ns, 16.117 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.652 | 61.652 | 61.652 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2963 | 0.2963 | 0.2963 | 0.0 | 0.48 Other | | 0.07182 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.675318207209, Press = -1.41066735373655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8434.104 -8434.104 -8506.465 -8506.465 280.04476 280.04476 23384.696 23384.696 -1355.7949 -1355.7949 30000 -8434.7755 -8434.7755 -8506.506 -8506.506 277.60426 277.60426 23368.557 23368.557 -409.46543 -409.46543 Loop time of 62.9953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.372 ns/day, 17.499 hours/ns, 15.874 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.606 | 62.606 | 62.606 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085943 | 0.085943 | 0.085943 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.252 | 0.252 | 0.252 | 0.0 | 0.40 Other | | 0.05177 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64109 ave 64109 max 64109 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128218 ave 128218 max 128218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128218 Ave neighs/atom = 64.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.630019544628, Press = -2.3668378756279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8434.7755 -8434.7755 -8506.506 -8506.506 277.60426 277.60426 23368.557 23368.557 -409.46543 -409.46543 31000 -8438.368 -8438.368 -8508.528 -8508.528 271.52645 271.52645 23336.345 23336.345 1632.474 1632.474 Loop time of 59.3735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.455 ns/day, 16.493 hours/ns, 16.843 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.166 | 59.166 | 59.166 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026006 | 0.026006 | 0.026006 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.22 Other | | 0.05172 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64121 ave 64121 max 64121 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128242 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.643949927911, Press = -2.02448619641257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8438.368 -8438.368 -8508.528 -8508.528 271.52645 271.52645 23336.345 23336.345 1632.474 1632.474 32000 -8437.4442 -8437.4442 -8507.0914 -8507.0914 269.54202 269.54202 23316.247 23316.247 3146.2831 3146.2831 Loop time of 57.3019 on 1 procs for 1000 steps with 2000 atoms Performance: 1.508 ns/day, 15.917 hours/ns, 17.451 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.014 | 57.014 | 57.014 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21032 | 0.21032 | 0.21032 | 0.0 | 0.37 Other | | 0.05173 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64107 ave 64107 max 64107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.633236432309, Press = 0.556357496418003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8437.4442 -8437.4442 -8507.0914 -8507.0914 269.54202 269.54202 23316.247 23316.247 3146.2831 3146.2831 33000 -8438.9694 -8438.9694 -8509.9218 -8509.9218 274.59303 274.59303 23341.924 23341.924 1012.1161 1012.1161 Loop time of 56.7566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.766 hours/ns, 17.619 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.55 | 56.55 | 56.55 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025472 | 0.025472 | 0.025472 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16995 | 0.16995 | 0.16995 | 0.0 | 0.30 Other | | 0.01151 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64154 ave 64154 max 64154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128308 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.65663097343, Press = 1.97481494892124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8438.9694 -8438.9694 -8509.9218 -8509.9218 274.59303 274.59303 23341.924 23341.924 1012.1161 1012.1161 34000 -8435.3482 -8435.3482 -8505.6136 -8505.6136 271.93428 271.93428 23383.168 23383.168 -1299.4673 -1299.4673 Loop time of 56.2634 on 1 procs for 1000 steps with 2000 atoms Performance: 1.536 ns/day, 15.629 hours/ns, 17.774 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.955 | 55.955 | 55.955 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.27 Other | | 0.05192 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64093 ave 64093 max 64093 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128186 ave 128186 max 128186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128186 Ave neighs/atom = 64.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.590604922775, Press = 1.00082178017593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8435.3482 -8435.3482 -8505.6136 -8505.6136 271.93428 271.93428 23383.168 23383.168 -1299.4673 -1299.4673 35000 -8437.2752 -8437.2752 -8508.1327 -8508.1327 274.22606 274.22606 23377.57 23377.57 -1313.4001 -1313.4001 Loop time of 54.3463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.096 hours/ns, 18.401 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.098 | 54.098 | 54.098 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025624 | 0.025624 | 0.025624 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 0.35 Other | | 0.03168 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64126 ave 64126 max 64126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128252 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.494175247614, Press = -0.753342862131537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8437.2752 -8437.2752 -8508.1327 -8508.1327 274.22606 274.22606 23377.57 23377.57 -1313.4001 -1313.4001 36000 -8437.8744 -8437.8744 -8507.3913 -8507.3913 269.03746 269.03746 23358.366 23358.366 169.66469 169.66469 Loop time of 51.915 on 1 procs for 1000 steps with 2000 atoms Performance: 1.664 ns/day, 14.421 hours/ns, 19.262 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.615 | 51.615 | 51.615 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025801 | 0.025801 | 0.025801 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24294 | 0.24294 | 0.24294 | 0.0 | 0.47 Other | | 0.03159 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64123 ave 64123 max 64123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128246 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.463232797782, Press = -0.658836260404744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8437.8744 -8437.8744 -8507.3913 -8507.3913 269.03746 269.03746 23358.366 23358.366 169.66469 169.66469 37000 -8434.5506 -8434.5506 -8506.5893 -8506.5893 278.79699 278.79699 23359.662 23359.662 257.56161 257.56161 Loop time of 50.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.153 hours/ns, 19.627 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.693 | 50.693 | 50.693 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075868 | 0.075868 | 0.075868 | 0.0 | 0.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.30 Other | | 0.03169 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64114 ave 64114 max 64114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.473710381495, Press = -0.774414032910571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8434.5506 -8434.5506 -8506.5893 -8506.5893 278.79699 278.79699 23359.662 23359.662 257.56161 257.56161 38000 -8438.1821 -8438.1821 -8506.8991 -8506.8991 265.94198 265.94198 23345.2 23345.2 1106.6193 1106.6193 Loop time of 48.8119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.559 hours/ns, 20.487 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.614 | 48.614 | 48.614 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.29 Other | | 0.0317 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64128 ave 64128 max 64128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128256 ave 128256 max 128256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128256 Ave neighs/atom = 64.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.434417114728, Press = 0.20640707014798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8438.1821 -8438.1821 -8506.8991 -8506.8991 265.94198 265.94198 23345.2 23345.2 1106.6193 1106.6193 39000 -8434.8384 -8434.8384 -8505.3613 -8505.3613 272.93114 272.93114 23364.524 23364.524 7.2851896 7.2851896 Loop time of 48.944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.765 ns/day, 13.596 hours/ns, 20.431 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.756 | 48.756 | 48.756 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045777 | 0.045777 | 0.045777 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.27 Other | | 0.01171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64132 ave 64132 max 64132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.418911563883, Press = 0.645039641287075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8434.8384 -8434.8384 -8505.3613 -8505.3613 272.93114 272.93114 23364.524 23364.524 7.2851896 7.2851896 40000 -8438.4295 -8438.4295 -8506.8803 -8506.8803 264.91152 264.91152 23391.594 23391.594 -2134.528 -2134.528 Loop time of 56.4703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.530 ns/day, 15.686 hours/ns, 17.708 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.22 | 56.22 | 56.22 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085726 | 0.085726 | 0.085726 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.27 Other | | 0.01154 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64117 ave 64117 max 64117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.386859697006, Press = 0.102662486196032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8438.4295 -8438.4295 -8506.8803 -8506.8803 264.91152 264.91152 23391.594 23391.594 -2134.528 -2134.528 41000 -8437.2205 -8437.2205 -8509.0213 -8509.0213 277.8766 277.8766 23401.472 23401.472 -3003.1755 -3003.1755 Loop time of 55.9837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.543 ns/day, 15.551 hours/ns, 17.862 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.62 | 55.62 | 55.62 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065213 | 0.065213 | 0.065213 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28733 | 0.28733 | 0.28733 | 0.0 | 0.51 Other | | 0.01151 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.371997329921, Press = -1.91377008525924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8437.2205 -8437.2205 -8509.0213 -8509.0213 277.8766 277.8766 23401.472 23401.472 -3003.1755 -3003.1755 42000 -8436.4973 -8436.4973 -8507.3066 -8507.3066 274.03938 274.03938 23361.182 23361.182 2.5647836 2.5647836 Loop time of 56.4157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.531 ns/day, 15.671 hours/ns, 17.726 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.148 | 56.148 | 56.148 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10542 | 0.10542 | 0.10542 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.27 Other | | 0.01175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.294939108747, Press = -2.52889913703538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8436.4973 -8436.4973 -8507.3066 -8507.3066 274.03938 274.03938 23361.182 23361.182 2.5647836 2.5647836 43000 -8433.5283 -8433.5283 -8503.7441 -8503.7441 271.74246 271.74246 23349.873 23349.873 1297.9219 1297.9219 Loop time of 56.6184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.526 ns/day, 15.727 hours/ns, 17.662 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.317 | 56.317 | 56.317 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045368 | 0.045368 | 0.045368 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24419 | 0.24419 | 0.24419 | 0.0 | 0.43 Other | | 0.01165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64106 ave 64106 max 64106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.331215690565, Press = -0.736226713724618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8433.5283 -8433.5283 -8503.7441 -8503.7441 271.74246 271.74246 23349.873 23349.873 1297.9219 1297.9219 44000 -8437.5597 -8437.5597 -8509.0379 -8509.0379 276.62796 276.62796 23349.492 23349.492 531.68705 531.68705 Loop time of 56.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.527 ns/day, 15.714 hours/ns, 17.677 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.362 | 56.362 | 56.362 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13986 | 0.13986 | 0.13986 | 0.0 | 0.25 Other | | 0.04161 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64137 ave 64137 max 64137 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.38360420709, Press = 0.0890746685055901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8437.5597 -8437.5597 -8509.0379 -8509.0379 276.62796 276.62796 23349.492 23349.492 531.68705 531.68705 45000 -8433.1177 -8433.1177 -8505.8048 -8505.8048 281.30658 281.30658 23363.337 23363.337 162.3609 162.3609 Loop time of 56.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 1.531 ns/day, 15.672 hours/ns, 17.725 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.212 | 56.212 | 56.212 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045192 | 0.045192 | 0.045192 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.27 Other | | 0.01149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64100 ave 64100 max 64100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.414680957796, Press = 0.210877634572731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8433.1177 -8433.1177 -8505.8048 -8505.8048 281.30658 281.30658 23363.337 23363.337 162.3609 162.3609 46000 -8437.3502 -8437.3502 -8506.5129 -8506.5129 267.66694 267.66694 23391.053 23391.053 -2055.3853 -2055.3853 Loop time of 55.0671 on 1 procs for 1000 steps with 2000 atoms Performance: 1.569 ns/day, 15.296 hours/ns, 18.160 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.76 | 54.76 | 54.76 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045556 | 0.045556 | 0.045556 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21017 | 0.21017 | 0.21017 | 0.0 | 0.38 Other | | 0.05146 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64122 ave 64122 max 64122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.466484803706, Press = 0.486980975236441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8437.3502 -8437.3502 -8506.5129 -8506.5129 267.66694 267.66694 23391.053 23391.053 -2055.3853 -2055.3853 47000 -8432.5053 -8432.5053 -8503.6954 -8503.6954 275.51331 275.51331 23418.607 23418.607 -3449.0716 -3449.0716 Loop time of 50.5272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.710 ns/day, 14.035 hours/ns, 19.791 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.342 | 50.342 | 50.342 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045235 | 0.045235 | 0.045235 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.22 Other | | 0.03148 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64088 ave 64088 max 64088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128176 ave 128176 max 128176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128176 Ave neighs/atom = 64.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.489044447734, Press = -1.47397845158102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8432.5053 -8432.5053 -8503.6954 -8503.6954 275.51331 275.51331 23418.607 23418.607 -3449.0716 -3449.0716 48000 -8436.7247 -8436.7247 -8507.3333 -8507.3333 273.26241 273.26241 23370.686 23370.686 -675.49753 -675.49753 Loop time of 50.8564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.69 | 50.69 | 50.69 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025392 | 0.025392 | 0.025392 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12948 | 0.12948 | 0.12948 | 0.0 | 0.25 Other | | 0.01158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64115 ave 64115 max 64115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.521382562437, Press = -1.93350900372472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8436.7247 -8436.7247 -8507.3333 -8507.3333 273.26241 273.26241 23370.686 23370.686 -675.49753 -675.49753 49000 -8435.8368 -8435.8368 -8507.4526 -8507.4526 277.16062 277.16062 23337.714 23337.714 1680.2466 1680.2466 Loop time of 50.008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.728 ns/day, 13.891 hours/ns, 19.997 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.732 | 49.732 | 49.732 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045037 | 0.045037 | 0.045037 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17965 | 0.17965 | 0.17965 | 0.0 | 0.36 Other | | 0.05159 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64115 ave 64115 max 64115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.521655723761, Press = -0.877162298753698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8435.8368 -8435.8368 -8507.4526 -8507.4526 277.16062 277.16062 23337.714 23337.714 1680.2466 1680.2466 50000 -8437.2442 -8437.2442 -8506.8511 -8506.8511 269.38607 269.38607 23341.717 23341.717 1459.9684 1459.9684 Loop time of 51.6412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.673 ns/day, 14.345 hours/ns, 19.364 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.436 | 51.436 | 51.436 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065289 | 0.065289 | 0.065289 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.25 Other | | 0.01146 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64112 ave 64112 max 64112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.477880642833, Press = 0.436639016047669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8437.2442 -8437.2442 -8506.8511 -8506.8511 269.38607 269.38607 23341.717 23341.717 1459.9684 1459.9684 51000 -8433.3833 -8433.3833 -8505.2103 -8505.2103 277.9778 277.9778 23365.481 23365.481 53.027021 53.027021 Loop time of 50.8522 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.126 hours/ns, 19.665 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.646 | 50.646 | 50.646 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025392 | 0.025392 | 0.025392 | 0.0 | 0.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.22 Other | | 0.07175 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64111 ave 64111 max 64111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.498671230206, Press = 0.341854276630457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8433.3833 -8433.3833 -8505.2103 -8505.2103 277.9778 277.9778 23365.481 23365.481 53.027021 53.027021 52000 -8437.2381 -8437.2381 -8507.7727 -8507.7727 272.97621 272.97621 23382.722 23382.722 -1537.5757 -1537.5757 Loop time of 47.5222 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.201 hours/ns, 21.043 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.356 | 47.356 | 47.356 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045312 | 0.045312 | 0.045312 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.23 Other | | 0.01142 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64127 ave 64127 max 64127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.521526017051, Press = -0.108025006750024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8437.2381 -8437.2381 -8507.7727 -8507.7727 272.97621 272.97621 23382.722 23382.722 -1537.5757 -1537.5757 53000 -8435.8013 -8435.8013 -8506.3181 -8506.3181 272.9073 272.9073 23378.816 23378.816 -1084.3907 -1084.3907 Loop time of 49.2007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.667 hours/ns, 20.325 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.015 | 49.015 | 49.015 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045229 | 0.045229 | 0.045229 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.26 Other | | 0.01148 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64107 ave 64107 max 64107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.557770099588, Press = -0.812963090517022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8435.8013 -8435.8013 -8506.3181 -8506.3181 272.9073 272.9073 23378.816 23378.816 -1084.3907 -1084.3907 54000 -8433.8885 -8433.8885 -8507.6845 -8507.6845 285.59822 285.59822 23370.995 23370.995 -536.49747 -536.49747 Loop time of 51.4151 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.282 hours/ns, 19.450 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.129 | 51.129 | 51.129 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045238 | 0.045238 | 0.045238 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22936 | 0.22936 | 0.22936 | 0.0 | 0.45 Other | | 0.01137 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64107 ave 64107 max 64107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.552986283834, Press = -1.55870500295374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8433.8885 -8433.8885 -8507.6845 -8507.6845 285.59822 285.59822 23370.995 23370.995 -536.49747 -536.49747 55000 -8437.7765 -8437.7765 -8507.2558 -8507.2558 268.89228 268.89228 23317.139 23317.139 3024.915 3024.915 Loop time of 48.4286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.784 ns/day, 13.452 hours/ns, 20.649 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.143 | 48.143 | 48.143 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065307 | 0.065307 | 0.065307 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20917 | 0.20917 | 0.20917 | 0.0 | 0.43 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64093 ave 64093 max 64093 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128186 ave 128186 max 128186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128186 Ave neighs/atom = 64.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.563234752104, Press = -1.67835629842109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8437.7765 -8437.7765 -8507.2558 -8507.2558 268.89228 268.89228 23317.139 23317.139 3024.915 3024.915 56000 -8438.4959 -8438.4959 -8508.6252 -8508.6252 271.40785 271.40785 23320.064 23320.064 2615.8941 2615.8941 Loop time of 52.3857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.649 ns/day, 14.552 hours/ns, 19.089 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.131 | 52.131 | 52.131 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19844 | 0.19844 | 0.19844 | 0.0 | 0.38 Other | | 0.03147 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64130 ave 64130 max 64130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.540024051453, Press = 0.265412473254053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8438.4959 -8438.4959 -8508.6252 -8508.6252 271.40785 271.40785 23320.064 23320.064 2615.8941 2615.8941 57000 -8436.6782 -8436.6782 -8506.8686 -8506.8686 271.64418 271.64418 23354.134 23354.134 474.79792 474.79792 Loop time of 53.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.620 ns/day, 14.814 hours/ns, 18.751 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.046 | 53.046 | 53.046 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06518 | 0.06518 | 0.06518 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 0.39 Other | | 0.0115 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64112 ave 64112 max 64112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.566119052095, Press = 0.346607238816372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8436.6782 -8436.6782 -8506.8686 -8506.8686 271.64418 271.64418 23354.134 23354.134 474.79792 474.79792 58000 -8433.2572 -8433.2572 -8506.0682 -8506.0682 281.78633 281.78633 23381.608 23381.608 -1116.8651 -1116.8651 Loop time of 51.2346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.686 ns/day, 14.232 hours/ns, 19.518 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.028 | 51.028 | 51.028 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085473 | 0.085473 | 0.085473 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.21 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64114 ave 64114 max 64114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.575927168093, Press = -0.121679321259621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8433.2572 -8433.2572 -8506.0682 -8506.0682 281.78633 281.78633 23381.608 23381.608 -1116.8651 -1116.8651 59000 -8437.4798 -8437.4798 -8507.8953 -8507.8953 272.51535 272.51535 23388.539 23388.539 -1988.995 -1988.995 Loop time of 44.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.486 hours/ns, 22.247 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.725 | 44.725 | 44.725 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045155 | 0.045155 | 0.045155 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.37 Other | | 0.01148 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64101 ave 64101 max 64101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128202 ave 128202 max 128202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128202 Ave neighs/atom = 64.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.619276436188, Press = -0.907524076959544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8437.4798 -8437.4798 -8507.8953 -8507.8953 272.51535 272.51535 23388.539 23388.539 -1988.995 -1988.995 60000 -8438.3685 -8438.3685 -8507.2592 -8507.2592 266.61396 266.61396 23363.493 23363.493 -213.44459 -213.44459 Loop time of 43.1744 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.993 hours/ns, 23.162 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.03 | 43.03 | 43.03 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.25 Other | | 0.01133 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64095 ave 64095 max 64095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128190 ave 128190 max 128190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128190 Ave neighs/atom = 64.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.617375211767, Press = -1.88219996846895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8438.3685 -8438.3685 -8507.2592 -8507.2592 266.61396 266.61396 23363.493 23363.493 -213.44459 -213.44459 61000 -8437.0806 -8437.0806 -8508.3998 -8508.3998 276.01279 276.01279 23317.764 23317.764 2925.465 2925.465 Loop time of 40.8374 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.344 hours/ns, 24.487 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.652 | 40.652 | 40.652 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.36 Other | | 0.0113 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64123 ave 64123 max 64123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128246 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.557901518131, Press = -0.942109009597969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8437.0806 -8437.0806 -8508.3998 -8508.3998 276.01279 276.01279 23317.764 23317.764 2925.465 2925.465 62000 -8436.8535 -8436.8535 -8506.1885 -8506.1885 268.33332 268.33332 23341.312 23341.312 1439.6128 1439.6128 Loop time of 42.0054 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.668 hours/ns, 23.806 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.801 | 41.801 | 41.801 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.40 Other | | 0.01141 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64138 ave 64138 max 64138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.542173737316, Press = 0.256102393752598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8436.8535 -8436.8535 -8506.1885 -8506.1885 268.33332 268.33332 23341.312 23341.312 1439.6128 1439.6128 63000 -8435.2157 -8435.2157 -8504.0921 -8504.0921 266.55867 266.55867 23366.761 23366.761 41.456534 41.456534 Loop time of 45.0209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.919 ns/day, 12.506 hours/ns, 22.212 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.835 | 44.835 | 44.835 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065264 | 0.065264 | 0.065264 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.24 Other | | 0.01149 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64116 ave 64116 max 64116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.493706606266, Press = 0.193990917900479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8435.2157 -8435.2157 -8504.0921 -8504.0921 266.55867 266.55867 23366.761 23366.761 41.456534 41.456534 64000 -8437.0903 -8437.0903 -8507.643 -8507.643 273.04603 273.04603 23363.144 23363.144 -245.78315 -245.78315 Loop time of 58.6548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.293 hours/ns, 17.049 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.427 | 58.427 | 58.427 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19177 | 0.19177 | 0.19177 | 0.0 | 0.33 Other | | 0.01131 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64149 ave 64149 max 64149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128298 ave 128298 max 128298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128298 Ave neighs/atom = 64.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.492981500555, Press = -0.0310108541025842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8437.0903 -8437.0903 -8507.643 -8507.643 273.04603 273.04603 23363.144 23363.144 -245.78315 -245.78315 65000 -8435.8129 -8435.8129 -8505.286 -8505.286 268.86806 268.86806 23371.179 23371.179 -446.79295 -446.79295 Loop time of 64.1622 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.823 hours/ns, 15.585 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.916 | 63.916 | 63.916 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064948 | 0.064948 | 0.064948 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.26 Other | | 0.01146 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64105 ave 64105 max 64105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.526131830175, Press = -0.356831561892341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8435.8129 -8435.8129 -8505.286 -8505.286 268.86806 268.86806 23371.179 23371.179 -446.79295 -446.79295 66000 -8437.9257 -8437.9257 -8507.6033 -8507.6033 269.65961 269.65961 23373.281 23373.281 -936.84967 -936.84967 Loop time of 63.7198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.321 | 63.321 | 63.321 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085073 | 0.085073 | 0.085073 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24138 | 0.24138 | 0.24138 | 0.0 | 0.38 Other | | 0.07189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64138 ave 64138 max 64138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.542444657557, Press = -0.901972028343145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8437.9257 -8437.9257 -8507.6033 -8507.6033 269.65961 269.65961 23373.281 23373.281 -936.84967 -936.84967 67000 -8436.7117 -8436.7117 -8508.9328 -8508.9328 279.5032 279.5032 23359.451 23359.451 -32.679361 -32.679361 Loop time of 63.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.683 hours/ns, 15.709 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.41 | 63.41 | 63.41 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 0.30 Other | | 0.0315 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64099 ave 64099 max 64099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128198 ave 128198 max 128198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128198 Ave neighs/atom = 64.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.545804515296, Press = -1.38061556861044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8436.7117 -8436.7117 -8508.9328 -8508.9328 279.5032 279.5032 23359.451 23359.451 -32.679361 -32.679361 68000 -8435.4196 -8435.4196 -8505.5724 -8505.5724 271.49872 271.49872 23311.472 23311.472 3759.8228 3759.8228 Loop time of 64.0988 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.805 hours/ns, 15.601 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.815 | 63.815 | 63.815 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.26 Other | | 0.01186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64115 ave 64115 max 64115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.507938921855, Press = -0.593428470684504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8435.4196 -8435.4196 -8505.5724 -8505.5724 271.49872 271.49872 23311.472 23311.472 3759.8228 3759.8228 69000 -8439.6785 -8439.6785 -8508.3235 -8508.3235 265.66341 265.66341 23336.653 23336.653 1481.3193 1481.3193 Loop time of 62.2979 on 1 procs for 1000 steps with 2000 atoms Performance: 1.387 ns/day, 17.305 hours/ns, 16.052 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.971 | 61.971 | 61.971 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045117 | 0.045117 | 0.045117 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27027 | 0.27027 | 0.27027 | 0.0 | 0.43 Other | | 0.0115 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64145 ave 64145 max 64145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128290 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.474228076981, Press = 0.243006736202019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8439.6785 -8439.6785 -8508.3235 -8508.3235 265.66341 265.66341 23336.653 23336.653 1481.3193 1481.3193 70000 -8435.0895 -8435.0895 -8506.56 -8506.56 276.59817 276.59817 23367.889 23367.889 -278.12739 -278.12739 Loop time of 58.0099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.114 hours/ns, 17.238 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.684 | 57.684 | 57.684 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 0.04 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.26987 | 0.26987 | 0.26987 | 0.0 | 0.47 Other | | 0.03144 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64105 ave 64105 max 64105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442571483047, Press = 0.144845142409904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8435.0895 -8435.0895 -8506.56 -8506.56 276.59817 276.59817 23367.889 23367.889 -278.12739 -278.12739 71000 -8436.0882 -8436.0882 -8507.0836 -8507.0836 274.75944 274.75944 23389.397 23389.397 -1844.459 -1844.459 Loop time of 53.9384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.983 hours/ns, 18.540 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.732 | 53.732 | 53.732 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044879 | 0.044879 | 0.044879 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.28 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64117 ave 64117 max 64117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.42106471613, Press = -0.029116812508255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8436.0882 -8436.0882 -8507.0836 -8507.0836 274.75944 274.75944 23389.397 23389.397 -1844.459 -1844.459 72000 -8434.9845 -8434.9845 -8505.9694 -8505.9694 274.71893 274.71893 23393.39 23393.39 -2022.3797 -2022.3797 Loop time of 50.3695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.715 ns/day, 13.992 hours/ns, 19.853 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.162 | 50.162 | 50.162 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044763 | 0.044763 | 0.044763 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.30 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64119 ave 64119 max 64119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128238 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.461119368353, Press = -0.745675087684422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8434.9845 -8434.9845 -8505.9694 -8505.9694 274.71893 274.71893 23393.39 23393.39 -2022.3797 -2022.3797 73000 -8438.1875 -8438.1875 -8508.7138 -8508.7138 272.94397 272.94397 23362.914 23362.914 -321.08887 -321.08887 Loop time of 52.9577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.631 ns/day, 14.710 hours/ns, 18.883 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.731 | 52.731 | 52.731 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044697 | 0.044697 | 0.044697 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.28 Other | | 0.0314 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64113 ave 64113 max 64113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128226 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.464840695385, Press = -1.41225549188585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8438.1875 -8438.1875 -8508.7138 -8508.7138 272.94397 272.94397 23362.914 23362.914 -321.08887 -321.08887 74000 -8434.7 -8434.7 -8505.9215 -8505.9215 275.63461 275.63461 23336.073 23336.073 2032.2594 2032.2594 Loop time of 56.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.530 ns/day, 15.689 hours/ns, 17.705 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.247 | 56.247 | 56.247 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19812 | 0.19812 | 0.19812 | 0.0 | 0.35 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64101 ave 64101 max 64101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128202 ave 128202 max 128202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128202 Ave neighs/atom = 64.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.47016335125, Press = -0.656970732334013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8434.7 -8434.7 -8505.9215 -8505.9215 275.63461 275.63461 23336.073 23336.073 2032.2594 2032.2594 75000 -8433.3714 -8433.3714 -8504.8004 -8504.8004 276.43775 276.43775 23354.757 23354.757 864.31065 864.31065 Loop time of 58.4624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.478 ns/day, 16.240 hours/ns, 17.105 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.198 | 58.198 | 58.198 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20782 | 0.20782 | 0.20782 | 0.0 | 0.36 Other | | 0.0314 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64135 ave 64135 max 64135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.46559534055, Press = -0.0302020325408022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8433.3714 -8433.3714 -8504.8004 -8504.8004 276.43775 276.43775 23354.757 23354.757 864.31065 864.31065 76000 -8437.1243 -8437.1243 -8506.8662 -8506.8662 269.90834 269.90834 23362.978 23362.978 -59.487101 -59.487101 Loop time of 71.0078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.724 hours/ns, 14.083 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.664 | 70.664 | 70.664 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20671 | 0.20671 | 0.20671 | 0.0 | 0.29 Other | | 0.03148 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64125 ave 64125 max 64125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128250 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.491411918995, Press = 0.0082884284030168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8437.1243 -8437.1243 -8506.8662 -8506.8662 269.90834 269.90834 23362.978 23362.978 -59.487101 -59.487101 77000 -8433.8098 -8433.8098 -8504.4278 -8504.4278 273.29918 273.29918 23379.985 23379.985 -833.50261 -833.50261 Loop time of 66.7291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.536 hours/ns, 14.986 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.446 | 66.446 | 66.446 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065063 | 0.065063 | 0.065063 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.28 Other | | 0.03126 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64099 ave 64099 max 64099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128198 ave 128198 max 128198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128198 Ave neighs/atom = 64.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.513821996886, Press = -0.308670376427001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8433.8098 -8433.8098 -8504.4278 -8504.4278 273.29918 273.29918 23379.985 23379.985 -833.50261 -833.50261 78000 -8437.5357 -8437.5357 -8507.301 -8507.301 269.99871 269.99871 23386.953 23386.953 -1811.5319 -1811.5319 Loop time of 57.3094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.508 ns/day, 15.919 hours/ns, 17.449 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.046 | 57.046 | 57.046 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045092 | 0.045092 | 0.045092 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20747 | 0.20747 | 0.20747 | 0.0 | 0.36 Other | | 0.01132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64146 ave 64146 max 64146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128292 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.527191430444, Press = -0.979040810241782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8437.5357 -8437.5357 -8507.301 -8507.301 269.99871 269.99871 23386.953 23386.953 -1811.5319 -1811.5319 79000 -8430.7189 -8430.7189 -8503.0174 -8503.0174 279.80253 279.80253 23362.715 23362.715 688.76938 688.76938 Loop time of 59.4458 on 1 procs for 1000 steps with 2000 atoms Performance: 1.453 ns/day, 16.513 hours/ns, 16.822 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.011 | 59.011 | 59.011 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26802 | 0.26802 | 0.26802 | 0.0 | 0.45 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.545303077964, Press = -1.38839913081408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8430.7189 -8430.7189 -8503.0174 -8503.0174 279.80253 279.80253 23362.715 23362.715 688.76938 688.76938 80000 -8437.9416 -8437.9416 -8508.1538 -8508.1538 271.72865 271.72865 23328.75 23328.75 2102.3195 2102.3195 Loop time of 59.4777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.453 ns/day, 16.522 hours/ns, 16.813 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.173 | 59.173 | 59.173 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085033 | 0.085033 | 0.085033 | 0.0 | 0.14 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20782 | 0.20782 | 0.20782 | 0.0 | 0.35 Other | | 0.01132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64150 ave 64150 max 64150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128300 ave 128300 max 128300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128300 Ave neighs/atom = 64.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.543070760163, Press = -0.514597686206697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8437.9416 -8437.9416 -8508.1538 -8508.1538 271.72865 271.72865 23328.75 23328.75 2102.3195 2102.3195 81000 -8436.0614 -8436.0614 -8507.5313 -8507.5313 276.59598 276.59598 23345.707 23345.707 1166.1804 1166.1804 Loop time of 57.0471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.846 hours/ns, 17.529 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.838 | 56.838 | 56.838 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044836 | 0.044836 | 0.044836 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.27 Other | | 0.01117 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64144 ave 64144 max 64144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.532084148479, Press = -0.0901876421277788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8436.0614 -8436.0614 -8507.5313 -8507.5313 276.59598 276.59598 23345.707 23345.707 1166.1804 1166.1804 82000 -8438.2655 -8438.2655 -8506.7345 -8506.7345 264.98186 264.98186 23354.726 23354.726 435.37868 435.37868 Loop time of 56.9528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.517 ns/day, 15.820 hours/ns, 17.558 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.744 | 56.744 | 56.744 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065691 | 0.065691 | 0.065691 | 0.0 | 0.12 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.23 Other | | 0.01169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64113 ave 64113 max 64113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128226 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.494463887165, Press = -0.205304912064574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8438.2655 -8438.2655 -8506.7345 -8506.7345 264.98186 264.98186 23354.726 23354.726 435.37868 435.37868 83000 -8438.2468 -8438.2468 -8505.1648 -8505.1648 258.97947 258.97947 23363.147 23363.147 68.146755 68.146755 Loop time of 56.4409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.531 ns/day, 15.678 hours/ns, 17.718 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.17 | 56.17 | 56.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045005 | 0.045005 | 0.045005 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21427 | 0.21427 | 0.21427 | 0.0 | 0.38 Other | | 0.01134 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64112 ave 64112 max 64112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.487533020031, Press = -0.243245107649952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8438.2468 -8438.2468 -8505.1648 -8505.1648 258.97947 258.97947 23363.147 23363.147 68.146755 68.146755 84000 -8436.021 -8436.021 -8506.2055 -8506.2055 271.62149 271.62149 23376.656 23376.656 -972.06986 -972.06986 Loop time of 51.7436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.373 hours/ns, 19.326 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.517 | 51.517 | 51.517 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 0.33 Other | | 0.03141 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64143 ave 64143 max 64143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128286 ave 128286 max 128286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128286 Ave neighs/atom = 64.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.443180203272, Press = -0.232677493203968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8436.021 -8436.021 -8506.2055 -8506.2055 271.62149 271.62149 23376.656 23376.656 -972.06986 -972.06986 85000 -8437.869 -8437.869 -8506.1433 -8506.1433 264.22875 264.22875 23369.498 23369.498 -559.3539 -559.3539 Loop time of 50.3713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.715 ns/day, 13.992 hours/ns, 19.853 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.147 | 50.147 | 50.147 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044748 | 0.044748 | 0.044748 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.29 Other | | 0.03147 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64140 ave 64140 max 64140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.421942969801, Press = -0.904358298170496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8437.869 -8437.869 -8506.1433 -8506.1433 264.22875 264.22875 23369.498 23369.498 -559.3539 -559.3539 86000 -8439.1736 -8439.1736 -8507.8166 -8507.8166 265.65517 265.65517 23332.665 23332.665 1784.4141 1784.4141 Loop time of 45.8889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.644 | 45.644 | 45.644 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064673 | 0.064673 | 0.064673 | 0.0 | 0.14 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.32 Other | | 0.03129 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64110 ave 64110 max 64110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422173985101, Press = -0.881857407629979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8439.1736 -8439.1736 -8507.8166 -8507.8166 265.65517 265.65517 23332.665 23332.665 1784.4141 1784.4141 87000 -8435.8117 -8435.8117 -8506.2355 -8506.2355 272.54732 272.54732 23326.484 23326.484 2515.6985 2515.6985 Loop time of 46.5617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.934 hours/ns, 21.477 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.357 | 46.357 | 46.357 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054724 | 0.054724 | 0.054724 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13887 | 0.13887 | 0.13887 | 0.0 | 0.30 Other | | 0.01125 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64126 ave 64126 max 64126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128252 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.391095731324, Press = 0.050364097530699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8435.8117 -8435.8117 -8506.2355 -8506.2355 272.54732 272.54732 23326.484 23326.484 2515.6985 2515.6985 88000 -8439.9806 -8439.9806 -8509.8874 -8509.8874 270.5463 270.5463 23355.628 23355.628 -26.43533 -26.43533 Loop time of 40.5122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.253 hours/ns, 24.684 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.345 | 40.345 | 40.345 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.131 | 0.131 | 0.131 | 0.0 | 0.32 Other | | 0.0113 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64151 ave 64151 max 64151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369502322095, Press = 0.31849465899288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8439.9806 -8439.9806 -8509.8874 -8509.8874 270.5463 270.5463 23355.628 23355.628 -26.43533 -26.43533 89000 -8436.7401 -8436.7401 -8505.6768 -8505.6768 266.79203 266.79203 23376.231 23376.231 -956.44832 -956.44832 Loop time of 44.4031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.334 hours/ns, 22.521 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.238 | 44.238 | 44.238 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.29 Other | | 0.01126 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64091 ave 64091 max 64091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.360299503707, Press = -0.24412561986717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8436.7401 -8436.7401 -8505.6768 -8505.6768 266.79203 266.79203 23376.231 23376.231 -956.44832 -956.44832 90000 -8433.6795 -8433.6795 -8503.7392 -8503.7392 271.13797 271.13797 23374.7 23374.7 -556.35799 -556.35799 Loop time of 43.3671 on 1 procs for 1000 steps with 2000 atoms Performance: 1.992 ns/day, 12.046 hours/ns, 23.059 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.162 | 43.162 | 43.162 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1693 | 0.1693 | 0.1693 | 0.0 | 0.39 Other | | 0.01125 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.353472968234, Press = -0.527308835003758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8433.6795 -8433.6795 -8503.7392 -8503.7392 271.13797 271.13797 23374.7 23374.7 -556.35799 -556.35799 91000 -8437.8644 -8437.8644 -8506.7424 -8506.7424 266.56492 266.56492 23356.022 23356.022 389.3029 389.3029 Loop time of 41.6144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.560 hours/ns, 24.030 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.328 | 41.328 | 41.328 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044777 | 0.044777 | 0.044777 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 0.50 Other | | 0.03137 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64120 ave 64120 max 64120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.36783977625, Press = -0.573637194116636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8437.8644 -8437.8644 -8506.7424 -8506.7424 266.56492 266.56492 23356.022 23356.022 389.3029 389.3029 92000 -8434.0589 -8434.0589 -8506.0701 -8506.0701 278.69082 278.69082 23353.827 23353.827 861.79598 861.79598 Loop time of 44.5093 on 1 procs for 1000 steps with 2000 atoms Performance: 1.941 ns/day, 12.364 hours/ns, 22.467 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.231 | 44.231 | 44.231 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064837 | 0.064837 | 0.064837 | 0.0 | 0.15 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20178 | 0.20178 | 0.20178 | 0.0 | 0.45 Other | | 0.01141 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64088 ave 64088 max 64088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128176 ave 128176 max 128176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128176 Ave neighs/atom = 64.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.383831854346, Press = -0.364090744759341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8434.0589 -8434.0589 -8506.0701 -8506.0701 278.69082 278.69082 23353.827 23353.827 861.79598 861.79598 93000 -8438.44 -8438.44 -8509.0177 -8509.0177 273.14326 273.14326 23330.66 23330.66 1842.9741 1842.9741 Loop time of 40.6573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.125 ns/day, 11.294 hours/ns, 24.596 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.425 | 40.425 | 40.425 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050332 | 0.050332 | 0.050332 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.42 Other | | 0.01149 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64111 ave 64111 max 64111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.389912057674, Press = 0.044770106793374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8438.44 -8438.44 -8509.0177 -8509.0177 273.14326 273.14326 23330.66 23330.66 1842.9741 1842.9741 94000 -8435.5678 -8435.5678 -8506.3779 -8506.3779 274.04243 274.04243 23364.17 23364.17 -84.648732 -84.648732 Loop time of 39.8447 on 1 procs for 1000 steps with 2000 atoms Performance: 2.168 ns/day, 11.068 hours/ns, 25.097 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.639 | 39.639 | 39.639 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 0.06 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.43 Other | | 0.01126 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64095 ave 64095 max 64095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128190 ave 128190 max 128190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128190 Ave neighs/atom = 64.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.380072798359, Press = 0.511269439990862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8435.5678 -8435.5678 -8506.3779 -8506.3779 274.04243 274.04243 23364.17 23364.17 -84.648732 -84.648732 95000 -8438.7416 -8438.7416 -8507.2735 -8507.2735 265.2256 265.2256 23388.865 23388.865 -2019.7678 -2019.7678 Loop time of 40.7875 on 1 procs for 1000 steps with 2000 atoms Performance: 2.118 ns/day, 11.330 hours/ns, 24.517 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.642 | 40.642 | 40.642 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024556 | 0.024556 | 0.024556 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10966 | 0.10966 | 0.10966 | 0.0 | 0.27 Other | | 0.01136 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64111 ave 64111 max 64111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.366065195569, Press = -0.0479204115077716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8438.7416 -8438.7416 -8507.2735 -8507.2735 265.2256 265.2256 23388.865 23388.865 -2019.7678 -2019.7678 96000 -8434.152 -8434.152 -8506.8517 -8506.8517 281.35537 281.35537 23383.874 23383.874 -1374.6414 -1374.6414 Loop time of 43.2772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.996 ns/day, 12.021 hours/ns, 23.107 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.112 | 43.112 | 43.112 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024731 | 0.024731 | 0.024731 | 0.0 | 0.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.089469 | 0.089469 | 0.089469 | 0.0 | 0.21 Other | | 0.05136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64114 ave 64114 max 64114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.356842566652, Press = -0.602418991319922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8434.152 -8434.152 -8506.8517 -8506.8517 281.35537 281.35537 23383.874 23383.874 -1374.6414 -1374.6414 97000 -8439.6725 -8439.6725 -8510.1908 -8510.1908 272.91324 272.91324 23348.247 23348.247 546.2554 546.2554 Loop time of 37.6338 on 1 procs for 1000 steps with 2000 atoms Performance: 2.296 ns/day, 10.454 hours/ns, 26.572 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.429 | 37.429 | 37.429 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044687 | 0.044687 | 0.044687 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.40 Other | | 0.01142 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64097 ave 64097 max 64097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.341548852477, Press = -0.506369677478917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8439.6725 -8439.6725 -8510.1908 -8510.1908 272.91324 272.91324 23348.247 23348.247 546.2554 546.2554 98000 -8435.598 -8435.598 -8506.2178 -8506.2178 273.30588 273.30588 23358.28 23358.28 392.5293 392.5293 Loop time of 36.1611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.045 hours/ns, 27.654 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.036 | 36.036 | 36.036 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08879 | 0.08879 | 0.08879 | 0.0 | 0.25 Other | | 0.01114 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64109 ave 64109 max 64109 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128218 ave 128218 max 128218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128218 Ave neighs/atom = 64.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.313526999796, Press = -0.318782000786851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8435.598 -8435.598 -8506.2178 -8506.2178 273.30588 273.30588 23358.28 23358.28 392.5293 392.5293 99000 -8438.5307 -8438.5307 -8506.3423 -8506.3423 262.438 262.438 23359.082 23359.082 185.88456 185.88456 Loop time of 37.3214 on 1 procs for 1000 steps with 2000 atoms Performance: 2.315 ns/day, 10.367 hours/ns, 26.794 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.176 | 37.176 | 37.176 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.29 Other | | 0.01127 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64127 ave 64127 max 64127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23362.3088756573 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0