# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000994205475*${_u_distance} variable latticeconst_converted equal 3.520000994205475*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000099420547 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000473976 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2449558208 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2449558208/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2449558208/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2449558208/(1*1*${_u_distance}) variable V0_metal equal 43614.2449558208/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2449558208*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2449558208 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17670.19 -17670.19 -17801.046 -17801.046 253.15 253.15 43614.245 43614.245 3204.6187 3204.6187 1000 -17527.823 -17527.823 -17660.489 -17660.489 256.6527 256.6527 44230.998 44230.998 -1893.152 -1893.152 Loop time of 32.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.138 hours/ns, 30.398 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 | 32.242 | 32.242 | 32.242 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09539 | 0.09539 | 0.09539 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.53796 | 0.53796 | 0.53796 | 0.0 | 1.64 Other | | 0.02129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17527.823 -17527.823 -17660.489 -17660.489 256.6527 256.6527 44230.998 44230.998 -1893.152 -1893.152 2000 -17538.763 -17538.763 -17671.124 -17671.124 256.06231 256.06231 44153.242 44153.242 -261.80352 -261.80352 Loop time of 30.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.547 hours/ns, 32.501 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.337 | 30.337 | 30.337 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0526 | 0.0526 | 0.0526 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31757 | 0.31757 | 0.31757 | 0.0 | 1.03 Other | | 0.06106 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685820 ave 685820 max 685820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685820 Ave neighs/atom = 171.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17538.763 -17538.763 -17671.124 -17671.124 256.06231 256.06231 44153.242 44153.242 -261.80352 -261.80352 3000 -17534.562 -17534.562 -17667.34 -17667.34 256.8676 256.8676 44185.42 44185.42 -1043.4631 -1043.4631 Loop time of 32.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.040 hours/ns, 30.729 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.979 | 31.979 | 31.979 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42966 | 0.42966 | 0.42966 | 0.0 | 1.32 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689288 ave 689288 max 689288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689288 Ave neighs/atom = 172.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17534.562 -17534.562 -17667.34 -17667.34 256.8676 256.8676 44185.42 44185.42 -1043.4631 -1043.4631 4000 -17535.586 -17535.586 -17668.086 -17668.086 256.33047 256.33047 44168.398 44168.398 -428.25864 -428.25864 Loop time of 32.5892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.651 ns/day, 9.053 hours/ns, 30.685 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.108 | 32.108 | 32.108 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092414 | 0.092414 | 0.092414 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3375 | 0.3375 | 0.3375 | 0.0 | 1.04 Other | | 0.05139 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688294 ave 688294 max 688294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688294 Ave neighs/atom = 172.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.586 -17535.586 -17668.086 -17668.086 256.33047 256.33047 44168.398 44168.398 -428.25864 -428.25864 5000 -17536.674 -17536.674 -17668.216 -17668.216 254.47756 254.47756 44193.987 44193.987 -1551.0086 -1551.0086 Loop time of 32.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.946 hours/ns, 31.050 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.693 | 31.693 | 31.693 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3493 | 0.3493 | 0.3493 | 0.0 | 1.08 Other | | 0.04134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688484 ave 688484 max 688484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688484 Ave neighs/atom = 172.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887020823033, Press = -203.843707503924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17536.674 -17536.674 -17668.216 -17668.216 254.47756 254.47756 44193.987 44193.987 -1551.0086 -1551.0086 6000 -17534.608 -17534.608 -17667.801 -17667.801 257.67108 257.67108 44132.998 44132.998 1014.5966 1014.5966 Loop time of 31.5747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.736 ns/day, 8.771 hours/ns, 31.671 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.958 | 30.958 | 30.958 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41331 | 0.41331 | 0.41331 | 0.0 | 1.31 Other | | 0.09138 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687784 ave 687784 max 687784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687784 Ave neighs/atom = 171.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.675187820566, Press = 27.7878680950582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.608 -17534.608 -17667.801 -17667.801 257.67108 257.67108 44132.998 44132.998 1014.5966 1014.5966 7000 -17538.176 -17538.176 -17669.015 -17669.015 253.11653 253.11653 44215.388 44215.388 -2525.5481 -2525.5481 Loop time of 29.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.371 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.388 | 29.388 | 29.388 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13237 | 0.13237 | 0.13237 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34427 | 0.34427 | 0.34427 | 0.0 | 1.15 Other | | 0.1014 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688738 ave 688738 max 688738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688738 Ave neighs/atom = 172.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.13228914125, Press = -6.4525868389306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.176 -17538.176 -17669.015 -17669.015 253.11653 253.11653 44215.388 44215.388 -2525.5481 -2525.5481 8000 -17535.617 -17535.617 -17666.129 -17666.129 252.48506 252.48506 44098.237 44098.237 2628.1626 2628.1626 Loop time of 36.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.246 hours/ns, 27.112 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.215 | 36.215 | 36.215 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46484 | 0.46484 | 0.46484 | 0.0 | 1.26 Other | | 0.04152 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687912 ave 687912 max 687912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687912 Ave neighs/atom = 171.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.801913152999, Press = 0.664452204323498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17535.617 -17535.617 -17666.129 -17666.129 252.48506 252.48506 44098.237 44098.237 2628.1626 2628.1626 9000 -17533.479 -17533.479 -17666.191 -17666.191 256.73886 256.73886 44206.533 44206.533 -1705.0593 -1705.0593 Loop time of 38.8094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.226 ns/day, 10.780 hours/ns, 25.767 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.303 | 38.303 | 38.303 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36409 | 0.36409 | 0.36409 | 0.0 | 0.94 Other | | 0.04132 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689560 ave 689560 max 689560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689560 Ave neighs/atom = 172.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.246807262547, Press = 4.809420000053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17533.479 -17533.479 -17666.191 -17666.191 256.73886 256.73886 44206.533 44206.533 -1705.0593 -1705.0593 10000 -17538.374 -17538.374 -17668.349 -17668.349 251.44523 251.44523 44137.071 44137.071 731.07265 731.07265 Loop time of 37.5211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.423 hours/ns, 26.652 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.915 | 36.915 | 36.915 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.41 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.41171 | 0.41171 | 0.41171 | 0.0 | 1.10 Other | | 0.04141 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687246 ave 687246 max 687246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687246 Ave neighs/atom = 171.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.163010446899, Press = 3.73092086437359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17538.374 -17538.374 -17668.349 -17668.349 251.44523 251.44523 44137.071 44137.071 731.07265 731.07265 11000 -17535.371 -17535.371 -17665.389 -17665.389 251.52764 251.52764 44182.036 44182.036 -673.43357 -673.43357 Loop time of 37.0044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.279 hours/ns, 27.024 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.531 | 36.531 | 36.531 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068074 | 0.068074 | 0.068074 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34377 | 0.34377 | 0.34377 | 0.0 | 0.93 Other | | 0.06118 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689298 ave 689298 max 689298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689298 Ave neighs/atom = 172.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.011729241355, Press = 0.980573535318142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17535.371 -17535.371 -17665.389 -17665.389 251.52764 251.52764 44182.036 44182.036 -673.43357 -673.43357 12000 -17536.222 -17536.222 -17665.701 -17665.701 250.48513 250.48513 44117.788 44117.788 1837.1383 1837.1383 Loop time of 37.104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.307 hours/ns, 26.951 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.523 | 36.523 | 36.523 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10239 | 0.10239 | 0.10239 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43698 | 0.43698 | 0.43698 | 0.0 | 1.18 Other | | 0.04133 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687764 ave 687764 max 687764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687764 Ave neighs/atom = 171.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.023227226794, Press = 1.46432802491863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17536.222 -17536.222 -17665.701 -17665.701 250.48513 250.48513 44117.788 44117.788 1837.1383 1837.1383 13000 -17534.424 -17534.424 -17668.233 -17668.233 258.86212 258.86212 44222.539 44222.539 -2641.9017 -2641.9017 Loop time of 38.7325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.759 hours/ns, 25.818 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.894 | 37.894 | 37.894 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.60422 | 0.60422 | 0.60422 | 0.0 | 1.56 Other | | 0.1016 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688874 ave 688874 max 688874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688874 Ave neighs/atom = 172.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161589482392, Press = 4.35763869306132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17534.424 -17534.424 -17668.233 -17668.233 258.86212 258.86212 44222.539 44222.539 -2641.9017 -2641.9017 14000 -17536.508 -17536.508 -17667.278 -17667.278 252.98473 252.98473 44119.098 44119.098 1590.8796 1590.8796 Loop time of 36.4118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.373 ns/day, 10.114 hours/ns, 27.464 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.818 | 35.818 | 35.818 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17289 | 0.17289 | 0.17289 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3787 | 0.3787 | 0.3787 | 0.0 | 1.04 Other | | 0.04173 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687166 ave 687166 max 687166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687166 Ave neighs/atom = 171.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.138768514311, Press = -2.98549255574607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17536.508 -17536.508 -17667.278 -17667.278 252.98473 252.98473 44119.098 44119.098 1590.8796 1590.8796 15000 -17535.21 -17535.21 -17665.995 -17665.995 253.0127 253.0127 44168.357 44168.357 -209.04588 -209.04588 Loop time of 36.6892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.355 ns/day, 10.191 hours/ns, 27.256 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.07 | 36.07 | 36.07 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12236 | 0.12236 | 0.12236 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47338 | 0.47338 | 0.47338 | 0.0 | 1.29 Other | | 0.02314 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689286 ave 689286 max 689286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689286 Ave neighs/atom = 172.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177474000914, Press = 1.59655242470093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17535.21 -17535.21 -17665.995 -17665.995 253.0127 253.0127 44168.357 44168.357 -209.04588 -209.04588 16000 -17531.584 -17531.584 -17664.546 -17664.546 257.2236 257.2236 44187.135 44187.135 -707.55184 -707.55184 Loop time of 36.6231 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.173 hours/ns, 27.305 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.034 | 36.034 | 36.034 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43527 | 0.43527 | 0.43527 | 0.0 | 1.19 Other | | 0.02138 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687622 ave 687622 max 687622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687622 Ave neighs/atom = 171.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178108644775, Press = 0.532850385529762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17531.584 -17531.584 -17664.546 -17664.546 257.2236 257.2236 44187.135 44187.135 -707.55184 -707.55184 17000 -17536.187 -17536.187 -17669.607 -17669.607 258.1113 258.1113 44159.155 44159.155 -288.93267 -288.93267 Loop time of 36.1617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.389 ns/day, 10.045 hours/ns, 27.654 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.531 | 35.531 | 35.531 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15302 | 0.15302 | 0.15302 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45585 | 0.45585 | 0.45585 | 0.0 | 1.26 Other | | 0.02167 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687652 ave 687652 max 687652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687652 Ave neighs/atom = 171.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.31957935616, Press = -0.256021128244726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17536.187 -17536.187 -17669.607 -17669.607 258.1113 258.1113 44159.155 44159.155 -288.93267 -288.93267 18000 -17532.423 -17532.423 -17662.969 -17662.969 252.5516 252.5516 44154.73 44154.73 797.32147 797.32147 Loop time of 36.168 on 1 procs for 1000 steps with 4000 atoms Performance: 2.389 ns/day, 10.047 hours/ns, 27.649 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.411 | 35.411 | 35.411 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54294 | 0.54294 | 0.54294 | 0.0 | 1.50 Other | | 0.06121 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689086 ave 689086 max 689086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689086 Ave neighs/atom = 172.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.328927008571, Press = 0.616364627566284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17532.423 -17532.423 -17662.969 -17662.969 252.5516 252.5516 44154.73 44154.73 797.32147 797.32147 19000 -17536.021 -17536.021 -17669.581 -17669.581 258.3794 258.3794 44179.907 44179.907 -1073.8678 -1073.8678 Loop time of 34.0577 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.460 hours/ns, 29.362 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.399 | 33.399 | 33.399 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17312 | 0.17312 | 0.17312 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42376 | 0.42376 | 0.42376 | 0.0 | 1.24 Other | | 0.06139 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687990 ave 687990 max 687990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687990 Ave neighs/atom = 171.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358232302876, Press = -2.14599869978429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17536.021 -17536.021 -17669.581 -17669.581 258.3794 258.3794 44179.907 44179.907 -1073.8678 -1073.8678 20000 -17530.591 -17530.591 -17662.414 -17662.414 255.01986 255.01986 44139.363 44139.363 1502.4826 1502.4826 Loop time of 33.3186 on 1 procs for 1000 steps with 4000 atoms Performance: 2.593 ns/day, 9.255 hours/ns, 30.013 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.802 | 32.802 | 32.802 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.34 Output | 0.020081 | 0.020081 | 0.020081 | 0.0 | 0.06 Modify | 0.36326 | 0.36326 | 0.36326 | 0.0 | 1.09 Other | | 0.02118 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688932 ave 688932 max 688932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688932 Ave neighs/atom = 172.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.440988208759, Press = 4.10329961704642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17530.591 -17530.591 -17662.414 -17662.414 255.01986 255.01986 44139.363 44139.363 1502.4826 1502.4826 21000 -17535.413 -17535.413 -17666.226 -17666.226 253.06781 253.06781 44195.658 44195.658 -1322.9151 -1322.9151 Loop time of 34.2338 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.509 hours/ns, 29.211 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.563 | 33.563 | 33.563 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18279 | 0.18279 | 0.18279 | 0.0 | 0.53 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41663 | 0.41663 | 0.41663 | 0.0 | 1.22 Other | | 0.07139 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688490 ave 688490 max 688490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688490 Ave neighs/atom = 172.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.414869532226, Press = -1.93624874535522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17535.413 -17535.413 -17666.226 -17666.226 253.06781 253.06781 44195.658 44195.658 -1322.9151 -1322.9151 22000 -17534.568 -17534.568 -17665.564 -17665.564 253.4225 253.4225 44139.036 44139.036 1068.6395 1068.6395 Loop time of 34.1881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.497 hours/ns, 29.250 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.621 | 33.621 | 33.621 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42366 | 0.42366 | 0.42366 | 0.0 | 1.24 Other | | 0.04128 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687230 ave 687230 max 687230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687230 Ave neighs/atom = 171.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378323391828, Press = 1.32393346560405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17534.568 -17534.568 -17665.564 -17665.564 253.4225 253.4225 44139.036 44139.036 1068.6395 1068.6395 23000 -17539.773 -17539.773 -17670.405 -17670.405 252.71536 252.71536 44187.161 44187.161 -1598.3636 -1598.3636 Loop time of 34.5868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.498 ns/day, 9.607 hours/ns, 28.913 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.892 | 33.892 | 33.892 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20997 | 0.20997 | 0.20997 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40364 | 0.40364 | 0.40364 | 0.0 | 1.17 Other | | 0.08142 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688756 ave 688756 max 688756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688756 Ave neighs/atom = 172.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.295356986733, Press = -1.00276449044292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17539.773 -17539.773 -17670.405 -17670.405 252.71536 252.71536 44187.161 44187.161 -1598.3636 -1598.3636 24000 -17533.758 -17533.758 -17666.043 -17666.043 255.91595 255.91595 44127.115 44127.115 1530.0184 1530.0184 Loop time of 34.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.782 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.125 | 34.125 | 34.125 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39098 | 0.39098 | 0.39098 | 0.0 | 1.13 Other | | 0.06157 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688274 ave 688274 max 688274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688274 Ave neighs/atom = 172.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.246572128195, Press = 1.05438841993473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17533.758 -17533.758 -17666.043 -17666.043 255.91595 255.91595 44127.115 44127.115 1530.0184 1530.0184 25000 -17539.101 -17539.101 -17668.037 -17668.037 249.43548 249.43548 44191.337 44191.337 -1423.7111 -1423.7111 Loop time of 33.2297 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.230 hours/ns, 30.094 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.818 | 32.818 | 32.818 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26331 | 0.26331 | 0.26331 | 0.0 | 0.79 Other | | 0.04141 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688644 ave 688644 max 688644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688644 Ave neighs/atom = 172.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.205599136264, Press = -0.413781182082289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17539.101 -17539.101 -17668.037 -17668.037 249.43548 249.43548 44191.337 44191.337 -1423.7111 -1423.7111 26000 -17535.633 -17535.633 -17665.114 -17665.114 250.48891 250.48891 44112.293 44112.293 2170.2355 2170.2355 Loop time of 38.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.748 hours/ns, 25.844 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.14 | 38.14 | 38.14 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 0.98 Other | | 0.02123 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687910 ave 687910 max 687910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687910 Ave neighs/atom = 171.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168203409461, Press = 0.616927920518502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17535.633 -17535.633 -17665.114 -17665.114 250.48891 250.48891 44112.293 44112.293 2170.2355 2170.2355 27000 -17539.306 -17539.306 -17668.573 -17668.573 250.07706 250.07706 44202.729 44202.729 -1986.1712 -1986.1712 Loop time of 36.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.343 ns/day, 10.243 hours/ns, 27.119 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.277 | 36.277 | 36.277 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40334 | 0.40334 | 0.40334 | 0.0 | 1.09 Other | | 0.06175 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689054 ave 689054 max 689054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689054 Ave neighs/atom = 172.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.149669028669, Press = 1.40239599059728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17539.306 -17539.306 -17668.573 -17668.573 250.07706 250.07706 44202.729 44202.729 -1986.1712 -1986.1712 28000 -17534.04 -17534.04 -17666.655 -17666.655 256.55143 256.55143 44122.252 44122.252 1597.0135 1597.0135 Loop time of 38.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.622 hours/ns, 26.152 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.508 | 37.508 | 37.508 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45405 | 0.45405 | 0.45405 | 0.0 | 1.19 Other | | 0.1215 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688018 ave 688018 max 688018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688018 Ave neighs/atom = 172.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.139986394112, Press = -1.22149882377474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17534.04 -17534.04 -17666.655 -17666.655 256.55143 256.55143 44122.252 44122.252 1597.0135 1597.0135 29000 -17535.926 -17535.926 -17666.682 -17666.682 252.9553 252.9553 44188.929 44188.929 -1119.2543 -1119.2543 Loop time of 36.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 2.394 ns/day, 10.025 hours/ns, 27.710 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.641 | 35.641 | 35.641 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052095 | 0.052095 | 0.052095 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35332 | 0.35332 | 0.35332 | 0.0 | 0.98 Other | | 0.04166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688510 ave 688510 max 688510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688510 Ave neighs/atom = 172.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.14302108697, Press = 2.45964537664229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17535.926 -17535.926 -17666.682 -17666.682 252.9553 252.9553 44188.929 44188.929 -1119.2543 -1119.2543 30000 -17534.271 -17534.271 -17667.891 -17667.891 258.49784 258.49784 44152.514 44152.514 258.45665 258.45665 Loop time of 34.7694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.658 hours/ns, 28.761 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.149 | 34.149 | 34.149 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092627 | 0.092627 | 0.092627 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42613 | 0.42613 | 0.42613 | 0.0 | 1.23 Other | | 0.1012 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688170 ave 688170 max 688170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688170 Ave neighs/atom = 172.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.143533093846, Press = -0.385654495799613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17534.271 -17534.271 -17667.891 -17667.891 258.49784 258.49784 44152.514 44152.514 258.45665 258.45665 31000 -17538.369 -17538.369 -17667.129 -17667.129 249.09519 249.09519 44152.767 44152.767 219.57994 219.57994 Loop time of 35.2334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.452 ns/day, 9.787 hours/ns, 28.382 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.553 | 34.553 | 34.553 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1333 | 0.1333 | 0.1333 | 0.0 | 0.38 Output | 0.020078 | 0.020078 | 0.020078 | 0.0 | 0.06 Modify | 0.48521 | 0.48521 | 0.48521 | 0.0 | 1.38 Other | | 0.04142 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688384 ave 688384 max 688384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688384 Ave neighs/atom = 172.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.076981988486, Press = 0.767413970293571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17538.369 -17538.369 -17667.129 -17667.129 249.09519 249.09519 44152.767 44152.767 219.57994 219.57994 32000 -17534.265 -17534.265 -17666.001 -17666.001 254.85285 254.85285 44158.181 44158.181 248.67627 248.67627 Loop time of 38.1367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.594 hours/ns, 26.221 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.453 | 37.453 | 37.453 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44741 | 0.44741 | 0.44741 | 0.0 | 1.17 Other | | 0.04191 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688730 ave 688730 max 688730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688730 Ave neighs/atom = 172.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.085176351375, Press = 0.297742140653049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17534.265 -17534.265 -17666.001 -17666.001 254.85285 254.85285 44158.181 44158.181 248.67627 248.67627 33000 -17539.254 -17539.254 -17669.15 -17669.15 251.29244 251.29244 44179.941 44179.941 -1138.1372 -1138.1372 Loop time of 34.5982 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.611 hours/ns, 28.903 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.062 | 34.062 | 34.062 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32245 | 0.32245 | 0.32245 | 0.0 | 0.93 Other | | 0.06127 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688208 ave 688208 max 688208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688208 Ave neighs/atom = 172.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.031873022797, Press = 0.861901239530541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17539.254 -17539.254 -17669.15 -17669.15 251.29244 251.29244 44179.941 44179.941 -1138.1372 -1138.1372 34000 -17532.878 -17532.878 -17667.899 -17667.899 261.20706 261.20706 44129.337 44129.337 1192.979 1192.979 Loop time of 33.5512 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.320 hours/ns, 29.805 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.927 | 32.927 | 32.927 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17808 | 0.17808 | 0.17808 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40456 | 0.40456 | 0.40456 | 0.0 | 1.21 Other | | 0.04133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687944 ave 687944 max 687944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687944 Ave neighs/atom = 171.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.014121351094, Press = -0.986807656679503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17532.878 -17532.878 -17667.899 -17667.899 261.20706 261.20706 44129.337 44129.337 1192.979 1192.979 35000 -17537.58 -17537.58 -17665.424 -17665.424 247.32249 247.32249 44168.475 44168.475 -180.63308 -180.63308 Loop time of 36.0316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.009 hours/ns, 27.753 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.344 | 35.344 | 35.344 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40306 | 0.40306 | 0.40306 | 0.0 | 1.12 Other | | 0.1217 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689230 ave 689230 max 689230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689230 Ave neighs/atom = 172.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.983513673546, Press = 1.74518137305777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17537.58 -17537.58 -17665.424 -17665.424 247.32249 247.32249 44168.475 44168.475 -180.63308 -180.63308 36000 -17535.885 -17535.885 -17665.213 -17665.213 250.19375 250.19375 44176.074 44176.074 -433.14195 -433.14195 Loop time of 32.4888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.025 hours/ns, 30.780 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.874 | 31.874 | 31.874 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091939 | 0.091939 | 0.091939 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44237 | 0.44237 | 0.44237 | 0.0 | 1.36 Other | | 0.081 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687934 ave 687934 max 687934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687934 Ave neighs/atom = 171.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954397748944, Press = -1.01265192721282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17535.885 -17535.885 -17665.213 -17665.213 250.19375 250.19375 44176.074 44176.074 -433.14195 -433.14195 37000 -17535.59 -17535.59 -17665.681 -17665.681 251.67047 251.67047 44144.348 44144.348 829.99292 829.99292 Loop time of 34.0166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.449 hours/ns, 29.397 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.569 | 33.569 | 33.569 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26356 | 0.26356 | 0.26356 | 0.0 | 0.77 Other | | 0.06127 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687632 ave 687632 max 687632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687632 Ave neighs/atom = 171.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.959711146883, Press = 0.961488684354651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17535.59 -17535.59 -17665.681 -17665.681 251.67047 251.67047 44144.348 44144.348 829.99292 829.99292 38000 -17535.64 -17535.64 -17665.448 -17665.448 251.12215 251.12215 44161.638 44161.638 116.47125 116.47125 Loop time of 30.3526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.946 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.845 | 29.845 | 29.845 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35474 | 0.35474 | 0.35474 | 0.0 | 1.17 Other | | 0.04111 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688486 ave 688486 max 688486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688486 Ave neighs/atom = 172.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.998501423112, Press = 0.230349254147853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17535.64 -17535.64 -17665.448 -17665.448 251.12215 251.12215 44161.638 44161.638 116.47125 116.47125 39000 -17538.865 -17538.865 -17667.535 -17667.535 248.92201 248.92201 44148.902 44148.902 307.48649 307.48649 Loop time of 27.8596 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.739 hours/ns, 35.894 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.435 | 27.435 | 27.435 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072215 | 0.072215 | 0.072215 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33096 | 0.33096 | 0.33096 | 0.0 | 1.19 Other | | 0.02116 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687988 ave 687988 max 687988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687988 Ave neighs/atom = 171.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.994826567159, Press = -0.347916979756971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17538.865 -17538.865 -17667.535 -17667.535 248.92201 248.92201 44148.902 44148.902 307.48649 307.48649 40000 -17536.016 -17536.016 -17668.101 -17668.101 255.5272 255.5272 44166.603 44166.603 -434.65746 -434.65746 Loop time of 30.8836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.798 ns/day, 8.579 hours/ns, 32.380 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.355 | 30.355 | 30.355 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32562 | 0.32562 | 0.32562 | 0.0 | 1.05 Other | | 0.09101 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688776 ave 688776 max 688776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688776 Ave neighs/atom = 172.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.990122431294, Press = 0.556749311597784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17536.016 -17536.016 -17668.101 -17668.101 255.5272 255.5272 44166.603 44166.603 -434.65746 -434.65746 41000 -17538.602 -17538.602 -17669.388 -17669.388 253.01452 253.01452 44179.729 44179.729 -1156.6937 -1156.6937 Loop time of 27.779 on 1 procs for 1000 steps with 4000 atoms Performance: 3.110 ns/day, 7.716 hours/ns, 35.998 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.286 | 27.286 | 27.286 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33942 | 0.33942 | 0.33942 | 0.0 | 1.22 Other | | 0.04104 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688356 ave 688356 max 688356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688356 Ave neighs/atom = 172.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93715759399, Press = -0.520771573411265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17538.602 -17538.602 -17669.388 -17669.388 253.01452 253.01452 44179.729 44179.729 -1156.6937 -1156.6937 42000 -17534.703 -17534.703 -17666.971 -17666.971 255.88002 255.88002 44112.835 44112.835 1942.9142 1942.9142 Loop time of 30.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.878 ns/day, 8.339 hours/ns, 33.309 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.526 | 29.526 | 29.526 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071962 | 0.071962 | 0.071962 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38241 | 0.38241 | 0.38241 | 0.0 | 1.27 Other | | 0.04121 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.922043262626, Press = 0.825369066582003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17534.703 -17534.703 -17666.971 -17666.971 255.88002 255.88002 44112.835 44112.835 1942.9142 1942.9142 43000 -17537.659 -17537.659 -17665.892 -17665.892 248.07494 248.07494 44214.297 44214.297 -2080.9119 -2080.9119 Loop time of 29.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.070 hours/ns, 34.421 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.57 | 28.57 | 28.57 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.60 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26611 | 0.26611 | 0.26611 | 0.0 | 0.92 Other | | 0.04173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689188 ave 689188 max 689188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689188 Ave neighs/atom = 172.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.890098744533, Press = 0.326251065979357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17537.659 -17537.659 -17665.892 -17665.892 248.07494 248.07494 44214.297 44214.297 -2080.9119 -2080.9119 44000 -17534.157 -17534.157 -17666.901 -17666.901 256.80157 256.80157 44148.761 44148.761 507.54069 507.54069 Loop time of 29.575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.215 hours/ns, 33.812 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.019 | 29.019 | 29.019 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073688 | 0.073688 | 0.073688 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42017 | 0.42017 | 0.42017 | 0.0 | 1.42 Other | | 0.06193 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687332 ave 687332 max 687332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687332 Ave neighs/atom = 171.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.866825862379, Press = -0.326317932575288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17534.157 -17534.157 -17666.901 -17666.901 256.80157 256.80157 44148.761 44148.761 507.54069 507.54069 45000 -17539.908 -17539.908 -17669.829 -17669.829 251.342 251.342 44145.406 44145.406 168.99262 168.99262 Loop time of 27.5609 on 1 procs for 1000 steps with 4000 atoms Performance: 3.135 ns/day, 7.656 hours/ns, 36.283 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.086 | 27.086 | 27.086 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071421 | 0.071421 | 0.071421 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34213 | 0.34213 | 0.34213 | 0.0 | 1.24 Other | | 0.06111 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688436 ave 688436 max 688436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688436 Ave neighs/atom = 172.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.850767159868, Press = 0.734342620716225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17539.908 -17539.908 -17669.829 -17669.829 251.342 251.342 44145.406 44145.406 168.99262 168.99262 46000 -17533.925 -17533.925 -17665.675 -17665.675 254.88041 254.88041 44202.044 44202.044 -1504.161 -1504.161 Loop time of 26.6668 on 1 procs for 1000 steps with 4000 atoms Performance: 3.240 ns/day, 7.407 hours/ns, 37.500 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.11 | 26.11 | 26.11 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37417 | 0.37417 | 0.37417 | 0.0 | 1.40 Other | | 0.04106 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689052 ave 689052 max 689052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689052 Ave neighs/atom = 172.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.83384790157, Press = -0.242851523541754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17533.925 -17533.925 -17665.675 -17665.675 254.88041 254.88041 44202.044 44202.044 -1504.161 -1504.161 47000 -17537.858 -17537.858 -17669.811 -17669.811 255.27165 255.27165 44107.326 44107.326 1768.7108 1768.7108 Loop time of 25.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.185 hours/ns, 38.663 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.311 | 25.311 | 25.311 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37121 | 0.37121 | 0.37121 | 0.0 | 1.44 Other | | 0.06104 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687756 ave 687756 max 687756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687756 Ave neighs/atom = 171.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.820878476963, Press = 0.550032675447766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17537.858 -17537.858 -17669.811 -17669.811 255.27165 255.27165 44107.326 44107.326 1768.7108 1768.7108 48000 -17537.033 -17537.033 -17665.898 -17665.898 249.29854 249.29854 44190.982 44190.982 -1135.0809 -1135.0809 Loop time of 25.5006 on 1 procs for 1000 steps with 4000 atoms Performance: 3.388 ns/day, 7.083 hours/ns, 39.215 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.956 | 24.956 | 24.956 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19164 | 0.19164 | 0.19164 | 0.0 | 0.75 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27165 | 0.27165 | 0.27165 | 0.0 | 1.07 Other | | 0.08117 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690070 ave 690070 max 690070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690070 Ave neighs/atom = 172.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.835293424582, Press = -0.0567753923877629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17537.033 -17537.033 -17665.898 -17665.898 249.29854 249.29854 44190.982 44190.982 -1135.0809 -1135.0809 49000 -17535.818 -17535.818 -17665.79 -17665.79 251.44013 251.44013 44140.889 44140.889 933.8673 933.8673 Loop time of 24.4748 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.799 hours/ns, 40.858 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.068 | 24.068 | 24.068 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072155 | 0.072155 | 0.072155 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31322 | 0.31322 | 0.31322 | 0.0 | 1.28 Other | | 0.02148 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687540 ave 687540 max 687540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687540 Ave neighs/atom = 171.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.808035344837, Press = -0.0418328811781187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17535.818 -17535.818 -17665.79 -17665.79 251.44013 251.44013 44140.889 44140.889 933.8673 933.8673 50000 -17538.065 -17538.065 -17668.938 -17668.938 253.18411 253.18411 44171.482 44171.482 -752.18632 -752.18632 Loop time of 23.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 3.711 ns/day, 6.468 hours/ns, 42.949 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.886 | 22.886 | 22.886 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063551 | 0.063551 | 0.063551 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31277 | 0.31277 | 0.31277 | 0.0 | 1.34 Other | | 0.02099 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688488 ave 688488 max 688488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688488 Ave neighs/atom = 172.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.813243972637, Press = 0.144311219746313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17538.065 -17538.065 -17668.938 -17668.938 253.18411 253.18411 44171.482 44171.482 -752.18632 -752.18632 51000 -17536.109 -17536.109 -17669.334 -17669.334 257.73268 257.73268 44167.816 44167.816 -564.71675 -564.71675 Loop time of 24.7372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.493 ns/day, 6.871 hours/ns, 40.425 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.223 | 24.223 | 24.223 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36157 | 0.36157 | 0.36157 | 0.0 | 1.46 Other | | 0.04109 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687774 ave 687774 max 687774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687774 Ave neighs/atom = 171.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.843856737296, Press = -0.138581403842587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17536.109 -17536.109 -17669.334 -17669.334 257.73268 257.73268 44167.816 44167.816 -564.71675 -564.71675 52000 -17535.486 -17535.486 -17665.976 -17665.976 252.44341 252.44341 44162.944 44162.944 25.448317 25.448317 Loop time of 24.3243 on 1 procs for 1000 steps with 4000 atoms Performance: 3.552 ns/day, 6.757 hours/ns, 41.111 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.948 | 23.948 | 23.948 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091444 | 0.091444 | 0.091444 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 1.00 Other | | 0.04121 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688808 ave 688808 max 688808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688808 Ave neighs/atom = 172.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.839544635835, Press = 0.470045838463779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17535.486 -17535.486 -17665.976 -17665.976 252.44341 252.44341 44162.944 44162.944 25.448317 25.448317 53000 -17540.141 -17540.141 -17669.257 -17669.257 249.78282 249.78282 44142.025 44142.025 370.0545 370.0545 Loop time of 25.0306 on 1 procs for 1000 steps with 4000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.951 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.677 | 24.677 | 24.677 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092018 | 0.092018 | 0.092018 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24048 | 0.24048 | 0.24048 | 0.0 | 0.96 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688166 ave 688166 max 688166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688166 Ave neighs/atom = 172.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831691702363, Press = -0.501566137025487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17540.141 -17540.141 -17669.257 -17669.257 249.78282 249.78282 44142.025 44142.025 370.0545 370.0545 54000 -17535.234 -17535.234 -17666.982 -17666.982 254.87582 254.87582 44176.608 44176.608 -637.95064 -637.95064 Loop time of 25.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.459 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.847 | 24.847 | 24.847 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34273 | 0.34273 | 0.34273 | 0.0 | 1.35 Other | | 0.0211 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688602 ave 688602 max 688602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688602 Ave neighs/atom = 172.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.813279954059, Press = 0.392841264648781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17535.234 -17535.234 -17666.982 -17666.982 254.87582 254.87582 44176.608 44176.608 -637.95064 -637.95064 55000 -17537.727 -17537.727 -17666.66 -17666.66 249.43093 249.43093 44126.739 44126.739 1333.4676 1333.4676 Loop time of 24.3494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.548 ns/day, 6.764 hours/ns, 41.069 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.934 | 23.934 | 23.934 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24155 | 0.24155 | 0.24155 | 0.0 | 0.99 Other | | 0.06135 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.820957035214, Press = -0.279863886670047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17537.727 -17537.727 -17666.66 -17666.66 249.43093 249.43093 44126.739 44126.739 1333.4676 1333.4676 56000 -17534.995 -17534.995 -17665.966 -17665.966 253.37371 253.37371 44205.96 44205.96 -1702.401 -1702.401 Loop time of 25.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.043 hours/ns, 39.438 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.922 | 24.922 | 24.922 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051359 | 0.051359 | 0.051359 | 0.0 | 0.20 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.36163 | 0.36163 | 0.36163 | 0.0 | 1.43 Other | | 0.02112 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688818 ave 688818 max 688818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688818 Ave neighs/atom = 172.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.822964821539, Press = 1.32886692642193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17534.995 -17534.995 -17665.966 -17665.966 253.37371 253.37371 44205.96 44205.96 -1702.401 -1702.401 57000 -17535.614 -17535.614 -17668.187 -17668.187 256.47172 256.47172 44147.824 44147.824 370.18285 370.18285 Loop time of 23.6965 on 1 procs for 1000 steps with 4000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.200 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.202 | 23.202 | 23.202 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34157 | 0.34157 | 0.34157 | 0.0 | 1.44 Other | | 0.04138 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687124 ave 687124 max 687124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687124 Ave neighs/atom = 171.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.816836109882, Press = -0.706713919356164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17535.614 -17535.614 -17668.187 -17668.187 256.47172 256.47172 44147.824 44147.824 370.18285 370.18285 58000 -17538.752 -17538.752 -17666.195 -17666.195 246.54685 246.54685 44134.724 44134.724 1051.21 1051.21 Loop time of 23.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.380 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.201 | 23.201 | 23.201 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092448 | 0.092448 | 0.092448 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28171 | 0.28171 | 0.28171 | 0.0 | 1.19 Other | | 0.02092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688254 ave 688254 max 688254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688254 Ave neighs/atom = 172.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.817679428088, Press = 0.529222844728086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17538.752 -17538.752 -17666.195 -17666.195 246.54685 246.54685 44134.724 44134.724 1051.21 1051.21 59000 -17535.697 -17535.697 -17665.986 -17665.986 252.05248 252.05248 44180.624 44180.624 -701.24206 -701.24206 Loop time of 27.3654 on 1 procs for 1000 steps with 4000 atoms Performance: 3.157 ns/day, 7.602 hours/ns, 36.542 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.923 | 26.923 | 26.923 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072067 | 0.072067 | 0.072067 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32885 | 0.32885 | 0.32885 | 0.0 | 1.20 Other | | 0.04112 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688954 ave 688954 max 688954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688954 Ave neighs/atom = 172.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.79505996593, Press = -0.406877360408793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17535.697 -17535.697 -17665.986 -17665.986 252.05248 252.05248 44180.624 44180.624 -701.24206 -701.24206 60000 -17536.363 -17536.363 -17668.625 -17668.625 255.86818 255.86818 44144.741 44144.741 428.49449 428.49449 Loop time of 29.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.316 hours/ns, 33.404 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.445 | 29.445 | 29.445 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092265 | 0.092265 | 0.092265 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37724 | 0.37724 | 0.37724 | 0.0 | 1.26 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687642 ave 687642 max 687642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687642 Ave neighs/atom = 171.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.797525775638, Press = 0.11882442805553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17536.363 -17536.363 -17668.625 -17668.625 255.86818 255.86818 44144.741 44144.741 428.49449 428.49449 61000 -17533.015 -17533.015 -17666.009 -17666.009 257.28619 257.28619 44200.491 44200.491 -1421.9866 -1421.9866 Loop time of 29.7491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.264 hours/ns, 33.614 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.134 | 29.134 | 29.134 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091577 | 0.091577 | 0.091577 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46209 | 0.46209 | 0.46209 | 0.0 | 1.55 Other | | 0.06128 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689322 ave 689322 max 689322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689322 Ave neighs/atom = 172.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.796254119618, Press = -0.103242323773682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17533.015 -17533.015 -17666.009 -17666.009 257.28619 257.28619 44200.491 44200.491 -1421.9866 -1421.9866 62000 -17537.772 -17537.772 -17670.051 -17670.051 255.9033 255.9033 44143.235 44143.235 278.47579 278.47579 Loop time of 29.6191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.917 ns/day, 8.228 hours/ns, 33.762 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.066 | 29.066 | 29.066 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37975 | 0.37975 | 0.37975 | 0.0 | 1.28 Other | | 0.06153 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687592 ave 687592 max 687592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687592 Ave neighs/atom = 171.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.797314019348, Press = -0.247703818546409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17537.772 -17537.772 -17670.051 -17670.051 255.9033 255.9033 44143.235 44143.235 278.47579 278.47579 63000 -17534.434 -17534.434 -17665.794 -17665.794 254.12557 254.12557 44191.512 44191.512 -1075.3784 -1075.3784 Loop time of 29.4555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.182 hours/ns, 33.950 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.008 | 29.008 | 29.008 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.29368 | 0.29368 | 0.29368 | 0.0 | 1.00 Other | | 0.0213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689306 ave 689306 max 689306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689306 Ave neighs/atom = 172.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.798724062352, Press = 0.1301688892657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17534.434 -17534.434 -17665.794 -17665.794 254.12557 254.12557 44191.512 44191.512 -1075.3784 -1075.3784 64000 -17536.798 -17536.798 -17667.013 -17667.013 251.9104 251.9104 44109.984 44109.984 2018.4058 2018.4058 Loop time of 28.7725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.003 ns/day, 7.992 hours/ns, 34.755 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.213 | 28.213 | 28.213 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07211 | 0.07211 | 0.07211 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45635 | 0.45635 | 0.45635 | 0.0 | 1.59 Other | | 0.03131 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687632 ave 687632 max 687632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687632 Ave neighs/atom = 171.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.777239111286, Press = -0.188096758984311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17536.798 -17536.798 -17667.013 -17667.013 251.9104 251.9104 44109.984 44109.984 2018.4058 2018.4058 65000 -17536.119 -17536.119 -17666.251 -17666.251 251.74768 251.74768 44202.051 44202.051 -1624.0442 -1624.0442 Loop time of 30.1065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.363 hours/ns, 33.215 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.501 | 29.501 | 29.501 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40202 | 0.40202 | 0.40202 | 0.0 | 1.34 Other | | 0.04115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689492 ave 689492 max 689492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689492 Ave neighs/atom = 172.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.786811076052, Press = 0.191991067060759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17536.119 -17536.119 -17666.251 -17666.251 251.74768 251.74768 44202.051 44202.051 -1624.0442 -1624.0442 66000 -17530.746 -17530.746 -17663.745 -17663.745 257.29659 257.29659 44127.746 44127.746 1841.7308 1841.7308 Loop time of 27.9625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.767 hours/ns, 35.762 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.546 | 27.546 | 27.546 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091852 | 0.091852 | 0.091852 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30342 | 0.30342 | 0.30342 | 0.0 | 1.09 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687490 ave 687490 max 687490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687490 Ave neighs/atom = 171.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.80705986394, Press = -0.873874777385448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17530.746 -17530.746 -17663.745 -17663.745 257.29659 257.29659 44127.746 44127.746 1841.7308 1841.7308 67000 -17538.245 -17538.245 -17668.021 -17668.021 251.06082 251.06082 44190.616 44190.616 -1397.9053 -1397.9053 Loop time of 29.0175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.978 ns/day, 8.060 hours/ns, 34.462 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.635 | 28.635 | 28.635 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083819 | 0.083819 | 0.083819 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27739 | 0.27739 | 0.27739 | 0.0 | 0.96 Other | | 0.02115 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688850 ave 688850 max 688850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688850 Ave neighs/atom = 172.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831057643766, Press = 1.00332120679651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17538.245 -17538.245 -17668.021 -17668.021 251.06082 251.06082 44190.616 44190.616 -1397.9053 -1397.9053 68000 -17536.079 -17536.079 -17666.42 -17666.42 252.15455 252.15455 44147.145 44147.145 594.27124 594.27124 Loop time of 30.2365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.399 hours/ns, 33.073 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.704 | 29.704 | 29.704 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17916 | 0.17916 | 0.17916 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31222 | 0.31222 | 0.31222 | 0.0 | 1.03 Other | | 0.04126 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687740 ave 687740 max 687740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687740 Ave neighs/atom = 171.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.859592572786, Press = -0.126176612016213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17536.079 -17536.079 -17666.42 -17666.42 252.15455 252.15455 44147.145 44147.145 594.27124 594.27124 69000 -17536.624 -17536.624 -17667.853 -17667.853 253.87177 253.87177 44156.881 44156.881 4.8600336 4.8600336 Loop time of 31.1244 on 1 procs for 1000 steps with 4000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.129 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.618 | 30.618 | 30.618 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092413 | 0.092413 | 0.092413 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33279 | 0.33279 | 0.33279 | 0.0 | 1.07 Other | | 0.08137 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688118 ave 688118 max 688118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688118 Ave neighs/atom = 172.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.889918805463, Press = 0.531279816228703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17536.624 -17536.624 -17667.853 -17667.853 253.87177 253.87177 44156.881 44156.881 4.8600336 4.8600336 70000 -17532.82 -17532.82 -17664.784 -17664.784 255.29429 255.29429 44178.021 44178.021 -390.15839 -390.15839 Loop time of 29.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.567 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.228 | 29.228 | 29.228 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33486 | 0.33486 | 0.33486 | 0.0 | 1.12 Other | | 0.07068 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688008 ave 688008 max 688008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688008 Ave neighs/atom = 172.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90526175172, Press = -0.358032478180628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17532.82 -17532.82 -17664.784 -17664.784 255.29429 255.29429 44178.021 44178.021 -390.15839 -390.15839 71000 -17536.207 -17536.207 -17666.747 -17666.747 252.53877 252.53877 44120.429 44120.429 1610.2821 1610.2821 Loop time of 32.964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.157 hours/ns, 30.336 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.508 | 32.508 | 32.508 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30197 | 0.30197 | 0.30197 | 0.0 | 0.92 Other | | 0.02162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687238 ave 687238 max 687238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687238 Ave neighs/atom = 171.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918413545198, Press = 0.967647848420218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17536.207 -17536.207 -17666.747 -17666.747 252.53877 252.53877 44120.429 44120.429 1610.2821 1610.2821 72000 -17530.969 -17530.969 -17663.737 -17663.737 256.84889 256.84889 44219.948 44219.948 -1887.5241 -1887.5241 Loop time of 35.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.913 hours/ns, 28.023 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.022 | 35.022 | 35.022 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46899 | 0.46899 | 0.46899 | 0.0 | 1.31 Other | | 0.08152 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688700 ave 688700 max 688700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688700 Ave neighs/atom = 172.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.936345722213, Press = -0.279820181086308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17530.969 -17530.969 -17663.737 -17663.737 256.84889 256.84889 44219.948 44219.948 -1887.5241 -1887.5241 73000 -17536.615 -17536.615 -17665.816 -17665.816 249.94946 249.94946 44126.355 44126.355 1503.3972 1503.3972 Loop time of 33.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.439 hours/ns, 29.428 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.498 | 33.498 | 33.498 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2982 | 0.2982 | 0.2982 | 0.0 | 0.88 Other | | 0.02129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686448 ave 686448 max 686448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686448 Ave neighs/atom = 171.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.950809429822, Press = 0.29913945324816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17536.615 -17536.615 -17665.816 -17665.816 249.94946 249.94946 44126.355 44126.355 1503.3972 1503.3972 74000 -17534.304 -17534.304 -17667.311 -17667.311 257.31114 257.31114 44227.744 44227.744 -2707.4146 -2707.4146 Loop time of 34.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.463 hours/ns, 29.354 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.303 | 33.303 | 33.303 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21274 | 0.21274 | 0.21274 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47948 | 0.47948 | 0.47948 | 0.0 | 1.41 Other | | 0.07144 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688458 ave 688458 max 688458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688458 Ave neighs/atom = 172.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44160.3664927497 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0