# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.565719366073609*${_u_distance} variable latticeconst_converted equal 3.565719366073609*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56571936607361 Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45335.8204157622 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*1*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45335.8204157622*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45335.8204157622 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.96 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58641.098 -58641.098 -58985.559 -58985.559 333.15 333.15 45335.82 45335.82 8115.4768 8115.4768 1000 -58263.952 -58263.952 -58613.176 -58613.176 337.75691 337.75691 45636.53 45636.53 -3532.6067 -3532.6067 Loop time of 106.438 on 1 procs for 1000 steps with 8000 atoms Performance: 0.812 ns/day, 29.566 hours/ns, 9.395 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.42 | 105.42 | 105.42 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14045 | 0.14045 | 0.14045 | 0.0 | 0.13 Output | 5.68e-05 | 5.68e-05 | 5.68e-05 | 0.0 | 0.00 Modify | 0.78801 | 0.78801 | 0.78801 | 0.0 | 0.74 Other | | 0.09242 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58263.952 -58263.952 -58613.176 -58613.176 337.75691 337.75691 45636.53 45636.53 -3532.6067 -3532.6067 2000 -58299.529 -58299.529 -58632.066 -58632.066 321.61779 321.61779 45567.528 45567.528 1752.311 1752.311 Loop time of 101.398 on 1 procs for 1000 steps with 8000 atoms Performance: 0.852 ns/day, 28.166 hours/ns, 9.862 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.48 | 100.48 | 100.48 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.16 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.70334 | 0.70334 | 0.70334 | 0.0 | 0.69 Other | | 0.0527 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688674.0 ave 688674 max 688674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688674 Ave neighs/atom = 86.084250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58299.529 -58299.529 -58632.066 -58632.066 321.61779 321.61779 45567.528 45567.528 1752.311 1752.311 3000 -58284.754 -58284.754 -58640.096 -58640.096 343.67353 343.67353 45596.216 45596.216 -633.54795 -633.54795 Loop time of 102.796 on 1 procs for 1000 steps with 8000 atoms Performance: 0.840 ns/day, 28.555 hours/ns, 9.728 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.95 | 101.95 | 101.95 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.15 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.64783 | 0.64783 | 0.64783 | 0.0 | 0.63 Other | | 0.05267 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688714.0 ave 688714 max 688714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688714 Ave neighs/atom = 86.089250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58284.754 -58284.754 -58640.096 -58640.096 343.67353 343.67353 45596.216 45596.216 -633.54795 -633.54795 4000 -58287.871 -58287.871 -58623.998 -58623.998 325.08911 325.08911 45589.712 45589.712 252.06284 252.06284 Loop time of 104.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.828 ns/day, 28.975 hours/ns, 9.587 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.44 | 103.44 | 103.44 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 0.11 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.72297 | 0.72297 | 0.72297 | 0.0 | 0.69 Other | | 0.03249 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688592.0 ave 688592 max 688592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688592 Ave neighs/atom = 86.074000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58287.871 -58287.871 -58623.998 -58623.998 325.08911 325.08911 45589.712 45589.712 252.06284 252.06284 5000 -58293.228 -58293.228 -58637.366 -58637.366 332.83708 332.83708 45572.534 45572.534 1340.7408 1340.7408 Loop time of 105.566 on 1 procs for 1000 steps with 8000 atoms Performance: 0.818 ns/day, 29.324 hours/ns, 9.473 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.64 | 104.64 | 104.64 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17291 | 0.17291 | 0.17291 | 0.0 | 0.16 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.71697 | 0.71697 | 0.71697 | 0.0 | 0.68 Other | | 0.03258 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688710.0 ave 688710 max 688710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688710 Ave neighs/atom = 86.088750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83126886547, Press = 670.55715212969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58293.228 -58293.228 -58637.366 -58637.366 332.83708 332.83708 45572.534 45572.534 1340.7408 1340.7408 6000 -58282.651 -58282.651 -58637.879 -58637.879 343.56326 343.56326 45630.012 45630.012 -3814.5937 -3814.5937 Loop time of 101.309 on 1 procs for 1000 steps with 8000 atoms Performance: 0.853 ns/day, 28.142 hours/ns, 9.871 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.62 | 100.62 | 100.62 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 0.12 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.49664 | 0.49664 | 0.49664 | 0.0 | 0.49 Other | | 0.07259 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688708.0 ave 688708 max 688708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688708 Ave neighs/atom = 86.088500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727307349626, Press = -55.4242417955389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58282.651 -58282.651 -58637.879 -58637.879 343.56326 343.56326 45630.012 45630.012 -3814.5937 -3814.5937 7000 -58294.938 -58294.938 -58631.822 -58631.822 325.822 325.822 45540.971 45540.971 4163.528 4163.528 Loop time of 98.3847 on 1 procs for 1000 steps with 8000 atoms Performance: 0.878 ns/day, 27.329 hours/ns, 10.164 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.518 | 97.518 | 97.518 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 0.12 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.61533 | 0.61533 | 0.61533 | 0.0 | 0.63 Other | | 0.1325 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688544.0 ave 688544 max 688544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688544 Ave neighs/atom = 86.068000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.974525557258, Press = 25.0114849988305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58294.938 -58294.938 -58631.822 -58631.822 325.822 325.822 45540.971 45540.971 4163.528 4163.528 8000 -58284.06 -58284.06 -58625.746 -58625.746 330.46528 330.46528 45608.107 45608.107 -1568.2478 -1568.2478 Loop time of 98.6519 on 1 procs for 1000 steps with 8000 atoms Performance: 0.876 ns/day, 27.403 hours/ns, 10.137 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.704 | 97.704 | 97.704 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.12 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.75638 | 0.75638 | 0.75638 | 0.0 | 0.77 Other | | 0.07274 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688808.0 ave 688808 max 688808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688808 Ave neighs/atom = 86.101000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097008191621, Press = 5.11292448472631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58284.06 -58284.06 -58625.746 -58625.746 330.46528 330.46528 45608.107 45608.107 -1568.2478 -1568.2478 9000 -58290.902 -58290.902 -58632.96 -58632.96 330.82559 330.82559 45574.376 45574.376 1164.0984 1164.0984 Loop time of 98.6008 on 1 procs for 1000 steps with 8000 atoms Performance: 0.876 ns/day, 27.389 hours/ns, 10.142 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.783 | 97.783 | 97.783 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098566 | 0.098566 | 0.098566 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.60652 | 0.60652 | 0.60652 | 0.0 | 0.62 Other | | 0.1124 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688664.0 ave 688664 max 688664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688664 Ave neighs/atom = 86.083000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.012638915179, Press = 1.78153914372798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58290.902 -58290.902 -58632.96 -58632.96 330.82559 330.82559 45574.376 45574.376 1164.0984 1164.0984 10000 -58291.806 -58291.806 -58633.293 -58633.293 330.27389 330.27389 45601.719 45601.719 -1338.5756 -1338.5756 Loop time of 91.1656 on 1 procs for 1000 steps with 8000 atoms Performance: 0.948 ns/day, 25.324 hours/ns, 10.969 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.424 | 90.424 | 90.424 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058683 | 0.058683 | 0.058683 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.63039 | 0.63039 | 0.63039 | 0.0 | 0.69 Other | | 0.05254 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688670.0 ave 688670 max 688670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688670 Ave neighs/atom = 86.083750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.120731058474, Press = 7.77530132973498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58291.806 -58291.806 -58633.293 -58633.293 330.27389 330.27389 45601.719 45601.719 -1338.5756 -1338.5756 11000 -58284.335 -58284.335 -58627.177 -58627.177 331.58329 331.58329 45578.981 45578.981 1107.9037 1107.9037 Loop time of 90.0268 on 1 procs for 1000 steps with 8000 atoms Performance: 0.960 ns/day, 25.007 hours/ns, 11.108 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.366 | 89.366 | 89.366 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078268 | 0.078268 | 0.078268 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.55009 | 0.55009 | 0.55009 | 0.0 | 0.61 Other | | 0.03235 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688628.0 ave 688628 max 688628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688628 Ave neighs/atom = 86.078500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.985272808559, Press = -8.71638265485212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58284.335 -58284.335 -58627.177 -58627.177 331.58329 331.58329 45578.981 45578.981 1107.9037 1107.9037 12000 -58294.258 -58294.258 -58634.372 -58634.372 328.94602 328.94602 45586.528 45586.528 -109.34001 -109.34001 Loop time of 89.0288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.970 ns/day, 24.730 hours/ns, 11.232 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.329 | 88.329 | 88.329 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078281 | 0.078281 | 0.078281 | 0.0 | 0.09 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.5885 | 0.5885 | 0.5885 | 0.0 | 0.66 Other | | 0.03252 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688734.0 ave 688734 max 688734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688734 Ave neighs/atom = 86.091750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.950068824566, Press = 18.4402388194345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58294.258 -58294.258 -58634.372 -58634.372 328.94602 328.94602 45586.528 45586.528 -109.34001 -109.34001 13000 -58286.208 -58286.208 -58635.207 -58635.207 337.53832 337.53832 45604.1 45604.1 -1696.5929 -1696.5929 Loop time of 90.8358 on 1 procs for 1000 steps with 8000 atoms Performance: 0.951 ns/day, 25.232 hours/ns, 11.009 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.018 | 90.018 | 90.018 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13853 | 0.13853 | 0.13853 | 0.0 | 0.15 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.58619 | 0.58619 | 0.58619 | 0.0 | 0.65 Other | | 0.09275 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688628.0 ave 688628 max 688628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688628 Ave neighs/atom = 86.078500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816889528233, Press = -8.00284192681534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58286.208 -58286.208 -58635.207 -58635.207 337.53832 337.53832 45604.1 45604.1 -1696.5929 -1696.5929 14000 -58299.592 -58299.592 -58645.515 -58645.515 334.56394 334.56394 45578.342 45578.342 441.19021 441.19021 Loop time of 87.9572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.982 ns/day, 24.433 hours/ns, 11.369 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.09 | 87.09 | 87.09 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 0.25 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.54628 | 0.54628 | 0.54628 | 0.0 | 0.62 Other | | 0.1026 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688592.0 ave 688592 max 688592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688592 Ave neighs/atom = 86.074000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792988437472, Press = 3.89776542317956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58299.592 -58299.592 -58645.515 -58645.515 334.56394 334.56394 45578.342 45578.342 441.19021 441.19021 15000 -58285.906 -58285.906 -58635.258 -58635.258 337.88068 337.88068 45599.479 45599.479 -1087.511 -1087.511 Loop time of 98.5266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.877 ns/day, 27.368 hours/ns, 10.150 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.571 | 97.571 | 97.571 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14396 | 0.14396 | 0.14396 | 0.0 | 0.15 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.75888 | 0.75888 | 0.75888 | 0.0 | 0.77 Other | | 0.05291 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688678.0 ave 688678 max 688678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688678 Ave neighs/atom = 86.084750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724428832559, Press = 0.170203691213438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58285.906 -58285.906 -58635.258 -58635.258 337.88068 337.88068 45599.479 45599.479 -1087.511 -1087.511 16000 -58288.989 -58288.989 -58630.035 -58630.035 329.84738 329.84738 45572.676 45572.676 1722.1753 1722.1753 Loop time of 84.4879 on 1 procs for 1000 steps with 8000 atoms Performance: 1.023 ns/day, 23.469 hours/ns, 11.836 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.761 | 83.761 | 83.761 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098688 | 0.098688 | 0.098688 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.57627 | 0.57627 | 0.57627 | 0.0 | 0.68 Other | | 0.05234 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688660.0 ave 688660 max 688660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688660 Ave neighs/atom = 86.082500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72683695152, Press = 1.46996620702145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58288.989 -58288.989 -58630.035 -58630.035 329.84738 329.84738 45572.676 45572.676 1722.1753 1722.1753 17000 -58294.215 -58294.215 -58636.258 -58636.258 330.81157 330.81157 45619.172 45619.172 -2964.5173 -2964.5173 Loop time of 90.5955 on 1 procs for 1000 steps with 8000 atoms Performance: 0.954 ns/day, 25.165 hours/ns, 11.038 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.926 | 89.926 | 89.926 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079214 | 0.079214 | 0.079214 | 0.0 | 0.09 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.55811 | 0.55811 | 0.55811 | 0.0 | 0.62 Other | | 0.03258 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688760.0 ave 688760 max 688760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688760 Ave neighs/atom = 86.095000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744302585249, Press = 3.69418148063796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58294.215 -58294.215 -58636.258 -58636.258 330.81157 330.81157 45619.172 45619.172 -2964.5173 -2964.5173 18000 -58289.581 -58289.581 -58639.302 -58639.302 338.23784 338.23784 45565.73 45565.73 2027.1991 2027.1991 Loop time of 79.4101 on 1 procs for 1000 steps with 8000 atoms Performance: 1.088 ns/day, 22.058 hours/ns, 12.593 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.696 | 78.696 | 78.696 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.15 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.47419 | 0.47419 | 0.47419 | 0.0 | 0.60 Other | | 0.1225 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688592.0 ave 688592 max 688592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688592 Ave neighs/atom = 86.074000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.680771628845, Press = -5.06318806848771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58289.581 -58289.581 -58639.302 -58639.302 338.23784 338.23784 45565.73 45565.73 2027.1991 2027.1991 19000 -58290.409 -58290.409 -58633.899 -58633.899 332.21057 332.21057 45591.414 45591.414 -375.2699 -375.2699 Loop time of 76.0685 on 1 procs for 1000 steps with 8000 atoms Performance: 1.136 ns/day, 21.130 hours/ns, 13.146 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.346 | 75.346 | 75.346 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079919 | 0.079919 | 0.079919 | 0.0 | 0.11 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.59015 | 0.59015 | 0.59015 | 0.0 | 0.78 Other | | 0.05263 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688588.0 ave 688588 max 688588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688588 Ave neighs/atom = 86.073500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739088794626, Press = 6.23184049255237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58290.409 -58290.409 -58633.899 -58633.899 332.21057 332.21057 45591.414 45591.414 -375.2699 -375.2699 20000 -58286.538 -58286.538 -58628.231 -58628.231 330.47321 330.47321 45598.28 45598.28 -827.57519 -827.57519 Loop time of 79.1705 on 1 procs for 1000 steps with 8000 atoms Performance: 1.091 ns/day, 21.992 hours/ns, 12.631 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.531 | 78.531 | 78.531 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.15 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.47359 | 0.47359 | 0.47359 | 0.0 | 0.60 Other | | 0.04739 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688676.0 ave 688676 max 688676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688676 Ave neighs/atom = 86.084500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.731733723095, Press = -3.1429037871517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58286.538 -58286.538 -58628.231 -58628.231 330.47321 330.47321 45598.28 45598.28 -827.57519 -827.57519 21000 -58295.766 -58295.766 -58634.881 -58634.881 327.97968 327.97968 45573.29 45573.29 1273.0785 1273.0785 Loop time of 70.224 on 1 procs for 1000 steps with 8000 atoms Performance: 1.230 ns/day, 19.507 hours/ns, 14.240 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.655 | 69.655 | 69.655 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077737 | 0.077737 | 0.077737 | 0.0 | 0.11 Output | 6.43e-05 | 6.43e-05 | 6.43e-05 | 0.0 | 0.00 Modify | 0.45825 | 0.45825 | 0.45825 | 0.0 | 0.65 Other | | 0.03322 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688578.0 ave 688578 max 688578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688578 Ave neighs/atom = 86.072250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.659987386183, Press = 2.90574834293044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58295.766 -58295.766 -58634.881 -58634.881 327.97968 327.97968 45573.29 45573.29 1273.0785 1273.0785 22000 -58286.906 -58286.906 -58632.402 -58632.402 334.15154 334.15154 45595.41 45595.41 -654.58638 -654.58638 Loop time of 67.6303 on 1 procs for 1000 steps with 8000 atoms Performance: 1.278 ns/day, 18.786 hours/ns, 14.786 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.132 | 67.132 | 67.132 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078056 | 0.078056 | 0.078056 | 0.0 | 0.12 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.36727 | 0.36727 | 0.36727 | 0.0 | 0.54 Other | | 0.05246 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688628.0 ave 688628 max 688628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688628 Ave neighs/atom = 86.078500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.627404687298, Press = 0.326155434477558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58286.906 -58286.906 -58632.402 -58632.402 334.15154 334.15154 45595.41 45595.41 -654.58638 -654.58638 23000 -58282.513 -58282.513 -58623.267 -58623.267 329.5644 329.5644 45587.667 45587.667 497.11591 497.11591 Loop time of 70.7651 on 1 procs for 1000 steps with 8000 atoms Performance: 1.221 ns/day, 19.657 hours/ns, 14.131 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.174 | 70.174 | 70.174 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078445 | 0.078445 | 0.078445 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.47949 | 0.47949 | 0.47949 | 0.0 | 0.68 Other | | 0.03276 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688646.0 ave 688646 max 688646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688646 Ave neighs/atom = 86.080750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618862447821, Press = 0.923708909982418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58282.513 -58282.513 -58623.267 -58623.267 329.5644 329.5644 45587.667 45587.667 497.11591 497.11591 24000 -58291.566 -58291.566 -58635.062 -58635.062 332.2166 332.2166 45594.848 45594.848 -773.13821 -773.13821 Loop time of 69.2258 on 1 procs for 1000 steps with 8000 atoms Performance: 1.248 ns/day, 19.229 hours/ns, 14.445 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.666 | 68.666 | 68.666 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077989 | 0.077989 | 0.077989 | 0.0 | 0.11 Output | 0.0002819 | 0.0002819 | 0.0002819 | 0.0 | 0.00 Modify | 0.39895 | 0.39895 | 0.39895 | 0.0 | 0.58 Other | | 0.08265 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688704.0 ave 688704 max 688704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688704 Ave neighs/atom = 86.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.694894576723, Press = 0.740093160084536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58291.566 -58291.566 -58635.062 -58635.062 332.2166 332.2166 45594.848 45594.848 -773.13821 -773.13821 25000 -58286.45 -58286.45 -58634.444 -58634.444 336.5665 336.5665 45580.664 45580.664 775.30707 775.30707 Loop time of 66.281 on 1 procs for 1000 steps with 8000 atoms Performance: 1.304 ns/day, 18.411 hours/ns, 15.087 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.722 | 65.722 | 65.722 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058218 | 0.058218 | 0.058218 | 0.0 | 0.09 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.4679 | 0.4679 | 0.4679 | 0.0 | 0.71 Other | | 0.03259 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688584.0 ave 688584 max 688584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688584 Ave neighs/atom = 86.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79707559975, Press = -0.77728640274824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58286.45 -58286.45 -58634.444 -58634.444 336.5665 336.5665 45580.664 45580.664 775.30707 775.30707 26000 -58284.103 -58284.103 -58627.124 -58627.124 331.75697 331.75697 45595.301 45595.301 -531.21058 -531.21058 Loop time of 60.3735 on 1 procs for 1000 steps with 8000 atoms Performance: 1.431 ns/day, 16.770 hours/ns, 16.564 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.89 | 59.89 | 59.89 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078238 | 0.078238 | 0.078238 | 0.0 | 0.13 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.3723 | 0.3723 | 0.3723 | 0.0 | 0.62 Other | | 0.03262 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688596.0 ave 688596 max 688596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688596 Ave neighs/atom = 86.074500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837568539774, Press = 3.06010538586034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58284.103 -58284.103 -58627.124 -58627.124 331.75697 331.75697 45595.301 45595.301 -531.21058 -531.21058 27000 -58295.129 -58295.129 -58636.174 -58636.174 329.84574 329.84574 45593.927 45593.927 -633.60558 -633.60558 Loop time of 54.8014 on 1 procs for 1000 steps with 8000 atoms Performance: 1.577 ns/day, 15.223 hours/ns, 18.248 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.391 | 54.391 | 54.391 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05754 | 0.05754 | 0.05754 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.31806 | 0.31806 | 0.31806 | 0.0 | 0.58 Other | | 0.03457 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688658.0 ave 688658 max 688658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688658 Ave neighs/atom = 86.082250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.861439988821, Press = -3.15241617566697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58295.129 -58295.129 -58636.174 -58636.174 329.84574 329.84574 45593.927 45593.927 -633.60558 -633.60558 28000 -58288.195 -58288.195 -58631.988 -58631.988 332.50469 332.50469 45563.204 45563.204 2587.5499 2587.5499 Loop time of 54.6026 on 1 procs for 1000 steps with 8000 atoms Performance: 1.582 ns/day, 15.167 hours/ns, 18.314 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.166 | 54.166 | 54.166 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056982 | 0.056982 | 0.056982 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.34775 | 0.34775 | 0.34775 | 0.0 | 0.64 Other | | 0.03236 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688560.0 ave 688560 max 688560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688560 Ave neighs/atom = 86.070000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856513031934, Press = 4.07662524395519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58288.195 -58288.195 -58631.988 -58631.988 332.50469 332.50469 45563.204 45563.204 2587.5499 2587.5499 29000 -58289.889 -58289.889 -58633.664 -58633.664 332.48734 332.48734 45626.162 45626.162 -3708.0958 -3708.0958 Loop time of 53.6195 on 1 procs for 1000 steps with 8000 atoms Performance: 1.611 ns/day, 14.894 hours/ns, 18.650 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.18 | 53.18 | 53.18 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057614 | 0.057614 | 0.057614 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.32631 | 0.32631 | 0.32631 | 0.0 | 0.61 Other | | 0.05542 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688690.0 ave 688690 max 688690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688690 Ave neighs/atom = 86.086250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798530839675, Press = -1.66050298510568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58289.889 -58289.889 -58633.664 -58633.664 332.48734 332.48734 45626.162 45626.162 -3708.0958 -3708.0958 30000 -58289.812 -58289.812 -58635.324 -58635.324 334.16657 334.16657 45569.715 45569.715 1767.8931 1767.8931 Loop time of 52.2075 on 1 procs for 1000 steps with 8000 atoms Performance: 1.655 ns/day, 14.502 hours/ns, 19.154 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.752 | 51.752 | 51.752 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097363 | 0.097363 | 0.097363 | 0.0 | 0.19 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.32583 | 0.32583 | 0.32583 | 0.0 | 0.62 Other | | 0.03222 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688594.0 ave 688594 max 688594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688594 Ave neighs/atom = 86.074250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.808052450721, Press = 0.426688865847189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58289.812 -58289.812 -58635.324 -58635.324 334.16657 334.16657 45569.715 45569.715 1767.8931 1767.8931 31000 -58283.201 -58283.201 -58631.085 -58631.085 336.46074 336.46074 45600.197 45600.197 -939.12526 -939.12526 Loop time of 55.0281 on 1 procs for 1000 steps with 8000 atoms Performance: 1.570 ns/day, 15.286 hours/ns, 18.173 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.612 | 54.612 | 54.612 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057191 | 0.057191 | 0.057191 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.32638 | 0.32638 | 0.32638 | 0.0 | 0.59 Other | | 0.03208 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688660.0 ave 688660 max 688660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688660 Ave neighs/atom = 86.082500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840416510106, Press = 0.783361211279654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58283.201 -58283.201 -58631.085 -58631.085 336.46074 336.46074 45600.197 45600.197 -939.12526 -939.12526 32000 -58288.499 -58288.499 -58632.767 -58632.767 332.96297 332.96297 45579.971 45579.971 903.31736 903.31736 Loop time of 54.8263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.576 ns/day, 15.230 hours/ns, 18.239 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.411 | 54.411 | 54.411 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057416 | 0.057416 | 0.057416 | 0.0 | 0.10 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.32524 | 0.32524 | 0.32524 | 0.0 | 0.59 Other | | 0.03221 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688590.0 ave 688590 max 688590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688590 Ave neighs/atom = 86.073750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.870694423498, Press = -0.468299236099757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58288.499 -58288.499 -58632.767 -58632.767 332.96297 332.96297 45579.971 45579.971 903.31736 903.31736 33000 -58284.019 -58284.019 -58633.51 -58633.51 338.01483 338.01483 45600.619 45600.619 -1067.0209 -1067.0209 Loop time of 54.237 on 1 procs for 1000 steps with 8000 atoms Performance: 1.593 ns/day, 15.066 hours/ns, 18.438 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.841 | 53.841 | 53.841 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05733 | 0.05733 | 0.05733 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.30648 | 0.30648 | 0.30648 | 0.0 | 0.57 Other | | 0.03199 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688646.0 ave 688646 max 688646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688646 Ave neighs/atom = 86.080750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93616238729, Press = 2.99927085712369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58284.019 -58284.019 -58633.51 -58633.51 338.01483 338.01483 45600.619 45600.619 -1067.0209 -1067.0209 34000 -58290.294 -58290.294 -58636.505 -58636.505 334.84218 334.84218 45596.259 45596.259 -987.0135 -987.0135 Loop time of 54.0407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.599 ns/day, 15.011 hours/ns, 18.505 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.605 | 53.605 | 53.605 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077507 | 0.077507 | 0.077507 | 0.0 | 0.14 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.32576 | 0.32576 | 0.32576 | 0.0 | 0.60 Other | | 0.03218 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688548.0 ave 688548 max 688548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688548 Ave neighs/atom = 86.068500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965052281288, Press = -3.76481701502786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58290.294 -58290.294 -58636.505 -58636.505 334.84218 334.84218 45596.259 45596.259 -987.0135 -987.0135 35000 -58295.279 -58295.279 -58634.66 -58634.66 328.23653 328.23653 45568.004 45568.004 1769.66 1769.66 Loop time of 52.651 on 1 procs for 1000 steps with 8000 atoms Performance: 1.641 ns/day, 14.625 hours/ns, 18.993 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.176 | 52.176 | 52.176 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077088 | 0.077088 | 0.077088 | 0.0 | 0.15 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.36567 | 0.36567 | 0.36567 | 0.0 | 0.69 Other | | 0.03211 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688610.0 ave 688610 max 688610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688610 Ave neighs/atom = 86.076250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.989236341974, Press = 3.00282382826341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58295.279 -58295.279 -58634.66 -58634.66 328.23653 328.23653 45568.004 45568.004 1769.66 1769.66 36000 -58284.407 -58284.407 -58632.602 -58632.602 336.76151 336.76151 45611.359 45611.359 -1942.2615 -1942.2615 Loop time of 55.5057 on 1 procs for 1000 steps with 8000 atoms Performance: 1.557 ns/day, 15.418 hours/ns, 18.016 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.089 | 55.089 | 55.089 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057172 | 0.057172 | 0.057172 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.32733 | 0.32733 | 0.32733 | 0.0 | 0.59 Other | | 0.03247 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688594.0 ave 688594 max 688594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688594 Ave neighs/atom = 86.074250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.002062251431, Press = -0.779548306755356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58284.407 -58284.407 -58632.602 -58632.602 336.76151 336.76151 45611.359 45611.359 -1942.2615 -1942.2615 37000 -58286.203 -58286.203 -58630.819 -58630.819 333.29985 333.29985 45570.396 45570.396 1929.5773 1929.5773 Loop time of 56.1594 on 1 procs for 1000 steps with 8000 atoms Performance: 1.538 ns/day, 15.600 hours/ns, 17.806 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.666 | 55.666 | 55.666 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077762 | 0.077762 | 0.077762 | 0.0 | 0.14 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.36708 | 0.36708 | 0.36708 | 0.0 | 0.65 Other | | 0.04889 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688596.0 ave 688596 max 688596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688596 Ave neighs/atom = 86.074500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.006196005135, Press = 0.807886755311003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58286.203 -58286.203 -58630.819 -58630.819 333.29985 333.29985 45570.396 45570.396 1929.5773 1929.5773 38000 -58288.434 -58288.434 -58634.611 -58634.611 334.80939 334.80939 45606.586 45606.586 -1681.9924 -1681.9924 Loop time of 50.561 on 1 procs for 1000 steps with 8000 atoms Performance: 1.709 ns/day, 14.045 hours/ns, 19.778 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.163 | 50.163 | 50.163 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057226 | 0.057226 | 0.057226 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.30748 | 0.30748 | 0.30748 | 0.0 | 0.61 Other | | 0.03371 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688640.0 ave 688640 max 688640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688640 Ave neighs/atom = 86.080000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.065445761664, Press = 0.660959371763309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58288.434 -58288.434 -58634.611 -58634.611 334.80939 334.80939 45606.586 45606.586 -1681.9924 -1681.9924 39000 -58285.655 -58285.655 -58630.113 -58630.113 333.14673 333.14673 45565.304 45565.304 2589.8138 2589.8138 Loop time of 49.6664 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.796 hours/ns, 20.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.265 | 49.265 | 49.265 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059522 | 0.059522 | 0.059522 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.30663 | 0.30663 | 0.30663 | 0.0 | 0.62 Other | | 0.03519 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688564.0 ave 688564 max 688564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688564 Ave neighs/atom = 86.070500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.06623248781, Press = -1.54551142932807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58285.655 -58285.655 -58630.113 -58630.113 333.14673 333.14673 45565.304 45565.304 2589.8138 2589.8138 40000 -58288.585 -58288.585 -58630.235 -58630.235 330.43175 330.43175 45600.718 45600.718 -1221.1914 -1221.1914 Loop time of 49.6636 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.795 hours/ns, 20.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.268 | 49.268 | 49.268 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056651 | 0.056651 | 0.056651 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.30662 | 0.30662 | 0.30662 | 0.0 | 0.62 Other | | 0.03229 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688704.0 ave 688704 max 688704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688704 Ave neighs/atom = 86.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.103606509597, Press = 3.69179388871166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58288.585 -58288.585 -58630.235 -58630.235 330.43175 330.43175 45600.718 45600.718 -1221.1914 -1221.1914 41000 -58288.209 -58288.209 -58635.532 -58635.532 335.91802 335.91802 45595.424 45595.424 -609.40508 -609.40508 Loop time of 49.4448 on 1 procs for 1000 steps with 8000 atoms Performance: 1.747 ns/day, 13.735 hours/ns, 20.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.049 | 49.049 | 49.049 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05705 | 0.05705 | 0.05705 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.30647 | 0.30647 | 0.30647 | 0.0 | 0.62 Other | | 0.03215 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688630.0 ave 688630 max 688630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688630 Ave neighs/atom = 86.078750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.098059129627, Press = -1.57957867674257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58288.209 -58288.209 -58635.532 -58635.532 335.91802 335.91802 45595.424 45595.424 -609.40508 -609.40508 42000 -58296.103 -58296.103 -58635.203 -58635.203 327.96483 327.96483 45572.712 45572.712 1234.5686 1234.5686 Loop time of 49.379 on 1 procs for 1000 steps with 8000 atoms Performance: 1.750 ns/day, 13.716 hours/ns, 20.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.984 | 48.984 | 48.984 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056897 | 0.056897 | 0.056897 | 0.0 | 0.12 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.306 | 0.306 | 0.306 | 0.0 | 0.62 Other | | 0.03223 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688620.0 ave 688620 max 688620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688620 Ave neighs/atom = 86.077500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.083153887096, Press = 1.36670724745274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58296.103 -58296.103 -58635.203 -58635.203 327.96483 327.96483 45572.712 45572.712 1234.5686 1234.5686 43000 -58283.133 -58283.133 -58628.565 -58628.565 334.08898 334.08898 45605.605 45605.605 -1367.2843 -1367.2843 Loop time of 49.4752 on 1 procs for 1000 steps with 8000 atoms Performance: 1.746 ns/day, 13.743 hours/ns, 20.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.077 | 49.077 | 49.077 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057286 | 0.057286 | 0.057286 | 0.0 | 0.12 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.30828 | 0.30828 | 0.30828 | 0.0 | 0.62 Other | | 0.03247 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688658.0 ave 688658 max 688658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688658 Ave neighs/atom = 86.082250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061476400434, Press = -0.292301064348235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58283.133 -58283.133 -58628.565 -58628.565 334.08898 334.08898 45605.605 45605.605 -1367.2843 -1367.2843 44000 -58285.741 -58285.741 -58633.286 -58633.286 336.13241 336.13241 45563.26 45563.26 2434.7105 2434.7105 Loop time of 49.2411 on 1 procs for 1000 steps with 8000 atoms Performance: 1.755 ns/day, 13.678 hours/ns, 20.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.845 | 48.845 | 48.845 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056629 | 0.056629 | 0.056629 | 0.0 | 0.12 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.3064 | 0.3064 | 0.3064 | 0.0 | 0.62 Other | | 0.03278 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688646.0 ave 688646 max 688646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688646 Ave neighs/atom = 86.080750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.076717065612, Press = 0.427595343522283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58285.741 -58285.741 -58633.286 -58633.286 336.13241 336.13241 45563.26 45563.26 2434.7105 2434.7105 45000 -58292.2 -58292.2 -58635.493 -58635.493 332.02029 332.02029 45658.941 45658.941 -6849.3652 -6849.3652 Loop time of 49.338 on 1 procs for 1000 steps with 8000 atoms Performance: 1.751 ns/day, 13.705 hours/ns, 20.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.942 | 48.942 | 48.942 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057328 | 0.057328 | 0.057328 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.30598 | 0.30598 | 0.30598 | 0.0 | 0.62 Other | | 0.03215 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688738.0 ave 688738 max 688738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688738 Ave neighs/atom = 86.092250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.115569615781, Press = 1.9029685115177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58292.2 -58292.2 -58635.493 -58635.493 332.02029 332.02029 45658.941 45658.941 -6849.3652 -6849.3652 46000 -58289.635 -58289.635 -58631.99 -58631.99 331.11363 331.11363 45554.909 45554.909 3297.9272 3297.9272 Loop time of 49.6121 on 1 procs for 1000 steps with 8000 atoms Performance: 1.742 ns/day, 13.781 hours/ns, 20.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.217 | 49.217 | 49.217 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056851 | 0.056851 | 0.056851 | 0.0 | 0.11 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.30595 | 0.30595 | 0.30595 | 0.0 | 0.62 Other | | 0.03222 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688472.0 ave 688472 max 688472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688472 Ave neighs/atom = 86.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141587642223, Press = -1.87215893458898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58289.635 -58289.635 -58631.99 -58631.99 331.11363 331.11363 45554.909 45554.909 3297.9272 3297.9272 47000 -58295.222 -58295.222 -58639.797 -58639.797 333.25992 333.25992 45591.922 45591.922 -537.34909 -537.34909 Loop time of 49.7682 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.824 hours/ns, 20.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.369 | 49.369 | 49.369 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05767 | 0.05767 | 0.05767 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.3092 | 0.3092 | 0.3092 | 0.0 | 0.62 Other | | 0.03263 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688774.0 ave 688774 max 688774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688774 Ave neighs/atom = 86.096750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152304911497, Press = 2.14007123141023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58295.222 -58295.222 -58639.797 -58639.797 333.25992 333.25992 45591.922 45591.922 -537.34909 -537.34909 48000 -58286.237 -58286.237 -58629.473 -58629.473 331.96497 331.96497 45593.592 45593.592 -323.0328 -323.0328 Loop time of 49.6864 on 1 procs for 1000 steps with 8000 atoms Performance: 1.739 ns/day, 13.802 hours/ns, 20.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.29 | 49.29 | 49.29 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057156 | 0.057156 | 0.057156 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.30666 | 0.30666 | 0.30666 | 0.0 | 0.62 Other | | 0.03252 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688578.0 ave 688578 max 688578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688578 Ave neighs/atom = 86.072250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132824976203, Press = -0.75222239825003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58286.237 -58286.237 -58629.473 -58629.473 331.96497 331.96497 45593.592 45593.592 -323.0328 -323.0328 49000 -58291.898 -58291.898 -58632.917 -58632.917 329.82024 329.82024 45578.507 45578.507 820.59838 820.59838 Loop time of 49.1622 on 1 procs for 1000 steps with 8000 atoms Performance: 1.757 ns/day, 13.656 hours/ns, 20.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.768 | 48.768 | 48.768 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057195 | 0.057195 | 0.057195 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30448 | 0.30448 | 0.30448 | 0.0 | 0.62 Other | | 0.03223 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688694.0 ave 688694 max 688694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688694 Ave neighs/atom = 86.086750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.122778052121, Press = 1.2502292679164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58291.898 -58291.898 -58632.917 -58632.917 329.82024 329.82024 45578.507 45578.507 820.59838 820.59838 50000 -58283.727 -58283.727 -58627.197 -58627.197 332.19192 332.19192 45605.609 45605.609 -1429.1685 -1429.1685 Loop time of 49.3436 on 1 procs for 1000 steps with 8000 atoms Performance: 1.751 ns/day, 13.707 hours/ns, 20.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.949 | 48.949 | 48.949 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056574 | 0.056574 | 0.056574 | 0.0 | 0.11 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.30559 | 0.30559 | 0.30559 | 0.0 | 0.62 Other | | 0.03219 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688676.0 ave 688676 max 688676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688676 Ave neighs/atom = 86.084500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.119233112164, Press = -0.466239691070182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58283.727 -58283.727 -58627.197 -58627.197 332.19192 332.19192 45605.609 45605.609 -1429.1685 -1429.1685 51000 -58293.79 -58293.79 -58636.831 -58636.831 331.77629 331.77629 45539.356 45539.356 4466.1821 4466.1821 Loop time of 49.3307 on 1 procs for 1000 steps with 8000 atoms Performance: 1.751 ns/day, 13.703 hours/ns, 20.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.936 | 48.936 | 48.936 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057011 | 0.057011 | 0.057011 | 0.0 | 0.12 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.30589 | 0.30589 | 0.30589 | 0.0 | 0.62 Other | | 0.03222 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688722.0 ave 688722 max 688722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688722 Ave neighs/atom = 86.090250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.111157890097, Press = 1.31992892700853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58293.79 -58293.79 -58636.831 -58636.831 331.77629 331.77629 45539.356 45539.356 4466.1821 4466.1821 52000 -58287.832 -58287.832 -58631.29 -58631.29 332.18004 332.18004 45638.43 45638.43 -4811.6974 -4811.6974 Loop time of 49.2852 on 1 procs for 1000 steps with 8000 atoms Performance: 1.753 ns/day, 13.690 hours/ns, 20.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.891 | 48.891 | 48.891 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056562 | 0.056562 | 0.056562 | 0.0 | 0.11 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.30571 | 0.30571 | 0.30571 | 0.0 | 0.62 Other | | 0.03212 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688696.0 ave 688696 max 688696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688696 Ave neighs/atom = 86.087000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.115578771411, Press = 0.605070566124566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58287.832 -58287.832 -58631.29 -58631.29 332.18004 332.18004 45638.43 45638.43 -4811.6974 -4811.6974 53000 -58288.933 -58288.933 -58637.367 -58637.367 336.99233 336.99233 45563.148 45563.148 2156.3953 2156.3953 Loop time of 46.0345 on 1 procs for 1000 steps with 8000 atoms Performance: 1.877 ns/day, 12.787 hours/ns, 21.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.653 | 45.653 | 45.653 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054455 | 0.054455 | 0.054455 | 0.0 | 0.12 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.29659 | 0.29659 | 0.29659 | 0.0 | 0.64 Other | | 0.03084 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688616.0 ave 688616 max 688616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688616 Ave neighs/atom = 86.077000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.112516751231, Press = -0.309270290454754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58288.933 -58288.933 -58637.367 -58637.367 336.99233 336.99233 45563.148 45563.148 2156.3953 2156.3953 54000 -58283.323 -58283.323 -58632.428 -58632.428 337.64147 337.64147 45601.872 45601.872 -1278.2602 -1278.2602 Loop time of 45.5321 on 1 procs for 1000 steps with 8000 atoms Performance: 1.898 ns/day, 12.648 hours/ns, 21.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.155 | 45.155 | 45.155 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05352 | 0.05352 | 0.05352 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.29262 | 0.29262 | 0.29262 | 0.0 | 0.64 Other | | 0.03046 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688708.0 ave 688708 max 688708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688708 Ave neighs/atom = 86.088500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.11448619053, Press = 1.3478534371563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58283.323 -58283.323 -58632.428 -58632.428 337.64147 337.64147 45601.872 45601.872 -1278.2602 -1278.2602 55000 -58292.841 -58292.841 -58636.648 -58636.648 332.51737 332.51737 45582.468 45582.468 564.00138 564.00138 Loop time of 44.9242 on 1 procs for 1000 steps with 8000 atoms Performance: 1.923 ns/day, 12.479 hours/ns, 22.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.55 | 44.55 | 44.55 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053064 | 0.053064 | 0.053064 | 0.0 | 0.12 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.29077 | 0.29077 | 0.29077 | 0.0 | 0.65 Other | | 0.03009 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688652.0 ave 688652 max 688652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688652 Ave neighs/atom = 86.081500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117399430847, Press = -0.754475796062413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58292.841 -58292.841 -58636.648 -58636.648 332.51737 332.51737 45582.468 45582.468 564.00138 564.00138 56000 -58288.057 -58288.057 -58634.49 -58634.49 335.05767 335.05767 45581.766 45581.766 570.41768 570.41768 Loop time of 44.0732 on 1 procs for 1000 steps with 8000 atoms Performance: 1.960 ns/day, 12.243 hours/ns, 22.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.701 | 43.701 | 43.701 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052493 | 0.052493 | 0.052493 | 0.0 | 0.12 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.29019 | 0.29019 | 0.29019 | 0.0 | 0.66 Other | | 0.02967 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688584.0 ave 688584 max 688584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688584 Ave neighs/atom = 86.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138133752257, Press = 1.7494787886879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58288.057 -58288.057 -58634.49 -58634.49 335.05767 335.05767 45581.766 45581.766 570.41768 570.41768 57000 -58291.423 -58291.423 -58634.366 -58634.366 331.68165 331.68165 45626.628 45626.628 -3595.4094 -3595.4094 Loop time of 43.8541 on 1 procs for 1000 steps with 8000 atoms Performance: 1.970 ns/day, 12.182 hours/ns, 22.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.484 | 43.484 | 43.484 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05264 | 0.05264 | 0.05264 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.28767 | 0.28767 | 0.28767 | 0.0 | 0.66 Other | | 0.02972 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688582.0 ave 688582 max 688582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688582 Ave neighs/atom = 86.072750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151887852943, Press = -2.18730750364128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58291.423 -58291.423 -58634.366 -58634.366 331.68165 331.68165 45626.628 45626.628 -3595.4094 -3595.4094 58000 -58285.663 -58285.663 -58634.03 -58634.03 336.92745 336.92745 45548.437 45548.437 3855.5991 3855.5991 Loop time of 43.2431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.998 ns/day, 12.012 hours/ns, 23.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.877 | 42.877 | 42.877 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051544 | 0.051544 | 0.051544 | 0.0 | 0.12 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.28535 | 0.28535 | 0.28535 | 0.0 | 0.66 Other | | 0.0295 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688550.0 ave 688550 max 688550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688550 Ave neighs/atom = 86.068750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175339271032, Press = 1.56538064091867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58285.663 -58285.663 -58634.03 -58634.03 336.92745 336.92745 45548.437 45548.437 3855.5991 3855.5991 59000 -58287.184 -58287.184 -58632.571 -58632.571 334.04537 334.04537 45612.63 45612.63 -2227.4921 -2227.4921 Loop time of 41.5718 on 1 procs for 1000 steps with 8000 atoms Performance: 2.078 ns/day, 11.548 hours/ns, 24.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.212 | 41.212 | 41.212 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050698 | 0.050698 | 0.050698 | 0.0 | 0.12 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.28017 | 0.28017 | 0.28017 | 0.0 | 0.67 Other | | 0.02861 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688732.0 ave 688732 max 688732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688732 Ave neighs/atom = 86.091500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172175761665, Press = 0.229300916548662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58287.184 -58287.184 -58632.571 -58632.571 334.04537 334.04537 45612.63 45612.63 -2227.4921 -2227.4921 60000 -58287.209 -58287.209 -58632.227 -58632.227 333.68925 333.68925 45568.605 45568.605 1976.2004 1976.2004 Loop time of 41.8271 on 1 procs for 1000 steps with 8000 atoms Performance: 2.066 ns/day, 11.619 hours/ns, 23.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.467 | 41.467 | 41.467 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050889 | 0.050889 | 0.050889 | 0.0 | 0.12 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.28031 | 0.28031 | 0.28031 | 0.0 | 0.67 Other | | 0.02866 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688592.0 ave 688592 max 688592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688592 Ave neighs/atom = 86.074000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200423150281, Press = 0.257509012669724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58287.209 -58287.209 -58632.227 -58632.227 333.68925 333.68925 45568.605 45568.605 1976.2004 1976.2004 61000 -58284.025 -58284.025 -58632.515 -58632.515 337.04606 337.04606 45613.796 45613.796 -2155.802 -2155.802 Loop time of 42.4275 on 1 procs for 1000 steps with 8000 atoms Performance: 2.036 ns/day, 11.785 hours/ns, 23.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.065 | 42.065 | 42.065 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051246 | 0.051246 | 0.051246 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.28223 | 0.28223 | 0.28223 | 0.0 | 0.67 Other | | 0.02906 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688660.0 ave 688660 max 688660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688660 Ave neighs/atom = 86.082500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20656194265, Press = 1.24114395768054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58284.025 -58284.025 -58632.515 -58632.515 337.04606 337.04606 45613.796 45613.796 -2155.802 -2155.802 62000 -58288.925 -58288.925 -58633.314 -58633.314 333.08074 333.08074 45573.867 45573.867 1531.6695 1531.6695 Loop time of 42.8103 on 1 procs for 1000 steps with 8000 atoms Performance: 2.018 ns/day, 11.892 hours/ns, 23.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.444 | 42.444 | 42.444 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051626 | 0.051626 | 0.051626 | 0.0 | 0.12 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.28561 | 0.28561 | 0.28561 | 0.0 | 0.67 Other | | 0.02917 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688572.0 ave 688572 max 688572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688572 Ave neighs/atom = 86.071500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222497614955, Press = -1.43088816928369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58288.925 -58288.925 -58633.314 -58633.314 333.08074 333.08074 45573.867 45573.867 1531.6695 1531.6695 63000 -58286.689 -58286.689 -58628.922 -58628.922 330.99456 330.99456 45584.309 45584.309 616.29341 616.29341 Loop time of 42.0131 on 1 procs for 1000 steps with 8000 atoms Performance: 2.057 ns/day, 11.670 hours/ns, 23.802 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.65 | 41.65 | 41.65 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05272 | 0.05272 | 0.05272 | 0.0 | 0.13 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.28112 | 0.28112 | 0.28112 | 0.0 | 0.67 Other | | 0.02871 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688658.0 ave 688658 max 688658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688658 Ave neighs/atom = 86.082250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.217307165189, Press = 2.49776102565163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58286.689 -58286.689 -58628.922 -58628.922 330.99456 330.99456 45584.309 45584.309 616.29341 616.29341 64000 -58285.265 -58285.265 -58631.22 -58631.22 334.5956 334.5956 45599.963 45599.963 -1101.3071 -1101.3071 Loop time of 42.9681 on 1 procs for 1000 steps with 8000 atoms Performance: 2.011 ns/day, 11.936 hours/ns, 23.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.601 | 42.601 | 42.601 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051608 | 0.051608 | 0.051608 | 0.0 | 0.12 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.2861 | 0.2861 | 0.2861 | 0.0 | 0.67 Other | | 0.02902 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688778.0 ave 688778 max 688778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688778 Ave neighs/atom = 86.097250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215455992604, Press = -0.298234401607767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58285.265 -58285.265 -58631.22 -58631.22 334.5956 334.5956 45599.963 45599.963 -1101.3071 -1101.3071 65000 -58293.092 -58293.092 -58635.343 -58635.343 331.01244 331.01244 45574.311 45574.311 1288.943 1288.943 Loop time of 43.1498 on 1 procs for 1000 steps with 8000 atoms Performance: 2.002 ns/day, 11.986 hours/ns, 23.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.786 | 42.786 | 42.786 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0514 | 0.0514 | 0.0514 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.28346 | 0.28346 | 0.28346 | 0.0 | 0.66 Other | | 0.02912 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688622.0 ave 688622 max 688622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688622 Ave neighs/atom = 86.077750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196313412489, Press = 0.950499896452193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58293.092 -58293.092 -58635.343 -58635.343 331.01244 331.01244 45574.311 45574.311 1288.943 1288.943 66000 -58287.457 -58287.457 -58631.723 -58631.723 332.96092 332.96092 45607.267 45607.267 -1753.8843 -1753.8843 Loop time of 42.5336 on 1 procs for 1000 steps with 8000 atoms Performance: 2.031 ns/day, 11.815 hours/ns, 23.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.172 | 42.172 | 42.172 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050955 | 0.050955 | 0.050955 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.66 Other | | 0.02897 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688672.0 ave 688672 max 688672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688672 Ave neighs/atom = 86.084000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 45588.6400161661 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0