# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8665000349283223*${_u_distance} variable latticeconst_converted equal 2.8665000349283223*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86650003492832 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.030355 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23553.5218406244 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*1*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5218406244*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5218406244 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8473.9172 -8473.9172 -8560.0001 -8560.0001 333.15 333.15 23553.522 23553.522 3903.7247 3903.7247 1000 -8392.2049 -8392.2049 -8476.4134 -8476.4134 325.89565 325.89565 23850.624 23850.624 1805.7598 1805.7598 Loop time of 21.2903 on 1 procs for 1000 steps with 2000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.970 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.632 | 20.632 | 20.632 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 0.64 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.40763 | 0.40763 | 0.40763 | 0.0 | 1.91 Other | | 0.1138 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8392.2049 -8392.2049 -8476.4134 -8476.4134 325.89565 325.89565 23850.624 23850.624 1805.7598 1805.7598 2000 -8386.7474 -8386.7474 -8476.3532 -8476.3532 346.78366 346.78366 23862.3 23862.3 1361.0875 1361.0875 Loop time of 21.6494 on 1 procs for 1000 steps with 2000 atoms Performance: 3.991 ns/day, 6.014 hours/ns, 46.191 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.263 | 21.263 | 21.263 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067103 | 0.067103 | 0.067103 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21726 | 0.21726 | 0.21726 | 0.0 | 1.00 Other | | 0.1025 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333968 ave 333968 max 333968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333968 Ave neighs/atom = 166.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8386.7474 -8386.7474 -8476.3532 -8476.3532 346.78366 346.78366 23862.3 23862.3 1361.0875 1361.0875 3000 -8392.8588 -8392.8588 -8477.7773 -8477.7773 328.64324 328.64324 23851.636 23851.636 1616.9604 1616.9604 Loop time of 20.7605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.168 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.2 | 20.2 | 20.2 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21693 | 0.21693 | 0.21693 | 0.0 | 1.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29986 | 0.29986 | 0.29986 | 0.0 | 1.44 Other | | 0.04371 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333884 ave 333884 max 333884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333884 Ave neighs/atom = 166.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8392.8588 -8392.8588 -8477.7773 -8477.7773 328.64324 328.64324 23851.636 23851.636 1616.9604 1616.9604 4000 -8387.4167 -8387.4167 -8474.5347 -8474.5347 337.15583 337.15583 23875.928 23875.928 370.30569 370.30569 Loop time of 20.7714 on 1 procs for 1000 steps with 2000 atoms Performance: 4.160 ns/day, 5.770 hours/ns, 48.143 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.333 | 20.333 | 20.333 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056161 | 0.056161 | 0.056161 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30882 | 0.30882 | 0.30882 | 0.0 | 1.49 Other | | 0.0738 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334124 ave 334124 max 334124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334124 Ave neighs/atom = 167.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8387.4167 -8387.4167 -8474.5347 -8474.5347 337.15583 337.15583 23875.928 23875.928 370.30569 370.30569 5000 -8391.8631 -8391.8631 -8477.8218 -8477.8218 332.66915 332.66915 23895.345 23895.345 -1823.4162 -1823.4162 Loop time of 20.7993 on 1 procs for 1000 steps with 2000 atoms Performance: 4.154 ns/day, 5.778 hours/ns, 48.078 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.279 | 20.279 | 20.279 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32971 | 0.32971 | 0.32971 | 0.0 | 1.59 Other | | 0.04374 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333894 ave 333894 max 333894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333894 Ave neighs/atom = 166.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 326.155086493359, Press = 120.489910732904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8391.8631 -8391.8631 -8477.8218 -8477.8218 332.66915 332.66915 23895.345 23895.345 -1823.4162 -1823.4162 6000 -8386.13 -8386.13 -8473.5283 -8473.5283 338.24038 338.24038 23900.478 23900.478 -1403.0323 -1403.0323 Loop time of 20.0358 on 1 procs for 1000 steps with 2000 atoms Performance: 4.312 ns/day, 5.565 hours/ns, 49.911 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.635 | 19.635 | 19.635 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11631 | 0.11631 | 0.11631 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2509 | 0.2509 | 0.2509 | 0.0 | 1.25 Other | | 0.03352 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333872 ave 333872 max 333872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333872 Ave neighs/atom = 166.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420274035982, Press = -27.231695398556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8386.13 -8386.13 -8473.5283 -8473.5283 338.24038 338.24038 23900.478 23900.478 -1403.0323 -1403.0323 7000 -8388.2774 -8388.2774 -8474.8062 -8474.8062 334.87557 334.87557 23899.778 23899.778 -1390.3483 -1390.3483 Loop time of 19.7184 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.714 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.034 | 19.034 | 19.034 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20668 | 0.20668 | 0.20668 | 0.0 | 1.05 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.4436 | 0.4436 | 0.4436 | 0.0 | 2.25 Other | | 0.0336 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333544 ave 333544 max 333544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333544 Ave neighs/atom = 166.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.660660163891, Press = -19.7395184208422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8388.2774 -8388.2774 -8474.8062 -8474.8062 334.87557 334.87557 23899.778 23899.778 -1390.3483 -1390.3483 8000 -8392.9636 -8392.9636 -8476.3803 -8476.3803 322.83124 322.83124 23878.875 23878.875 -377.14974 -377.14974 Loop time of 22.3901 on 1 procs for 1000 steps with 2000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.663 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.991 | 21.991 | 21.991 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056253 | 0.056253 | 0.056253 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25969 | 0.25969 | 0.25969 | 0.0 | 1.16 Other | | 0.08362 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333872 ave 333872 max 333872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333872 Ave neighs/atom = 166.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.557059574854, Press = -26.1573376571345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8392.9636 -8392.9636 -8476.3803 -8476.3803 322.83124 322.83124 23878.875 23878.875 -377.14974 -377.14974 9000 -8388.5923 -8388.5923 -8475.6304 -8475.6304 336.84641 336.84641 23871.199 23871.199 581.56344 581.56344 Loop time of 23.4165 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.505 hours/ns, 42.705 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.925 | 22.925 | 22.925 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18913 | 0.18913 | 0.18913 | 0.0 | 0.81 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25682 | 0.25682 | 0.25682 | 0.0 | 1.10 Other | | 0.0451 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333962 ave 333962 max 333962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333962 Ave neighs/atom = 166.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900377347557, Press = -2.38912845884703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8388.5923 -8388.5923 -8475.6304 -8475.6304 336.84641 336.84641 23871.199 23871.199 581.56344 581.56344 10000 -8391.3781 -8391.3781 -8477.6374 -8477.6374 333.83265 333.83265 23861.637 23861.637 603.21471 603.21471 Loop time of 23.3418 on 1 procs for 1000 steps with 2000 atoms Performance: 3.702 ns/day, 6.484 hours/ns, 42.842 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.743 | 22.743 | 22.743 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17995 | 0.17995 | 0.17995 | 0.0 | 0.77 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.37376 | 0.37376 | 0.37376 | 0.0 | 1.60 Other | | 0.04474 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333852 ave 333852 max 333852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333852 Ave neighs/atom = 166.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.614093918556, Press = 3.69475904439263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8391.3781 -8391.3781 -8477.6374 -8477.6374 333.83265 333.83265 23861.637 23861.637 603.21471 603.21471 11000 -8387.3525 -8387.3525 -8476.2474 -8476.2474 344.03258 344.03258 23892.46 23892.46 -1450.7415 -1450.7415 Loop time of 23.3958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.693 ns/day, 6.499 hours/ns, 42.743 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.727 | 22.727 | 22.727 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17022 | 0.17022 | 0.17022 | 0.0 | 0.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39463 | 0.39463 | 0.39463 | 0.0 | 1.69 Other | | 0.1039 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334088 ave 334088 max 334088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334088 Ave neighs/atom = 167.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895713702653, Press = 2.27478253185182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8387.3525 -8387.3525 -8476.2474 -8476.2474 344.03258 344.03258 23892.46 23892.46 -1450.7415 -1450.7415 12000 -8389.8503 -8389.8503 -8475.1565 -8475.1565 330.14371 330.14371 23867.228 23867.228 1016.5058 1016.5058 Loop time of 24.249 on 1 procs for 1000 steps with 2000 atoms Performance: 3.563 ns/day, 6.736 hours/ns, 41.239 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.693 | 23.693 | 23.693 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13764 | 0.13764 | 0.13764 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37397 | 0.37397 | 0.37397 | 0.0 | 1.54 Other | | 0.04405 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333740 ave 333740 max 333740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333740 Ave neighs/atom = 166.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.985732979006, Press = 1.76639252107608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8389.8503 -8389.8503 -8475.1565 -8475.1565 330.14371 330.14371 23867.228 23867.228 1016.5058 1016.5058 13000 -8389.6984 -8389.6984 -8475.6963 -8475.6963 332.82051 332.82051 23870.35 23870.35 260.0676 260.0676 Loop time of 23.3185 on 1 procs for 1000 steps with 2000 atoms Performance: 3.705 ns/day, 6.477 hours/ns, 42.884 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.695 | 22.695 | 22.695 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.46321 | 0.46321 | 0.46321 | 0.0 | 1.99 Other | | 0.0337 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333744 ave 333744 max 333744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333744 Ave neighs/atom = 166.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.462261360298, Press = -6.75691571819979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8389.6984 -8389.6984 -8475.6963 -8475.6963 332.82051 332.82051 23870.35 23870.35 260.0676 260.0676 14000 -8388.6606 -8388.6606 -8475.6739 -8475.6739 336.75047 336.75047 23869.878 23869.878 660.64683 660.64683 Loop time of 23.0672 on 1 procs for 1000 steps with 2000 atoms Performance: 3.746 ns/day, 6.408 hours/ns, 43.352 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.614 | 22.614 | 22.614 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096688 | 0.096688 | 0.096688 | 0.0 | 0.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31249 | 0.31249 | 0.31249 | 0.0 | 1.35 Other | | 0.04372 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333848 ave 333848 max 333848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333848 Ave neighs/atom = 166.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.402168032062, Press = -11.0223846135054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8388.6606 -8388.6606 -8475.6739 -8475.6739 336.75047 336.75047 23869.878 23869.878 660.64683 660.64683 15000 -8388.6054 -8388.6054 -8474.8981 -8474.8981 333.96171 333.96171 23858.085 23858.085 1559.652 1559.652 Loop time of 21.7431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.974 ns/day, 6.040 hours/ns, 45.992 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.203 | 21.203 | 21.203 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18502 | 0.18502 | 0.18502 | 0.0 | 0.85 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29321 | 0.29321 | 0.29321 | 0.0 | 1.35 Other | | 0.0617 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333954 ave 333954 max 333954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333954 Ave neighs/atom = 166.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.685827184771, Press = -3.52379462919012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8388.6054 -8388.6054 -8474.8981 -8474.8981 333.96171 333.96171 23858.085 23858.085 1559.652 1559.652 16000 -8388.764 -8388.764 -8475.2823 -8475.2823 334.83481 334.83481 23861.138 23861.138 1122.5317 1122.5317 Loop time of 21.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 4.057 ns/day, 5.915 hours/ns, 46.958 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.847 | 20.847 | 20.847 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076402 | 0.076402 | 0.076402 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32226 | 0.32226 | 0.32226 | 0.0 | 1.51 Other | | 0.05004 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333742 ave 333742 max 333742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333742 Ave neighs/atom = 166.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.65388221215, Press = 0.642937632555072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8388.764 -8388.764 -8475.2823 -8475.2823 334.83481 334.83481 23861.138 23861.138 1122.5317 1122.5317 17000 -8393.1228 -8393.1228 -8477.923 -8477.923 328.18545 328.18545 23856.647 23856.647 879.7271 879.7271 Loop time of 21.2405 on 1 procs for 1000 steps with 2000 atoms Performance: 4.068 ns/day, 5.900 hours/ns, 47.080 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.728 | 20.728 | 20.728 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17609 | 0.17609 | 0.17609 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32236 | 0.32236 | 0.32236 | 0.0 | 1.52 Other | | 0.0139 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333770 ave 333770 max 333770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333770 Ave neighs/atom = 166.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.619198917203, Press = 0.267799994516102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8393.1228 -8393.1228 -8477.923 -8477.923 328.18545 328.18545 23856.647 23856.647 879.7271 879.7271 18000 -8388.4141 -8388.4141 -8475.4877 -8475.4877 336.98397 336.98397 23871.525 23871.525 853.01379 853.01379 Loop time of 20.5978 on 1 procs for 1000 steps with 2000 atoms Performance: 4.195 ns/day, 5.722 hours/ns, 48.549 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.055 | 20.055 | 20.055 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18735 | 0.18735 | 0.18735 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32167 | 0.32167 | 0.32167 | 0.0 | 1.56 Other | | 0.0336 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334082 ave 334082 max 334082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334082 Ave neighs/atom = 167.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.521842622287, Press = 2.00429122698227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8388.4141 -8388.4141 -8475.4877 -8475.4877 336.98397 336.98397 23871.525 23871.525 853.01379 853.01379 19000 -8391.6228 -8391.6228 -8476.865 -8476.865 329.89585 329.89585 23872.753 23872.753 119.98104 119.98104 Loop time of 21.1124 on 1 procs for 1000 steps with 2000 atoms Performance: 4.092 ns/day, 5.865 hours/ns, 47.366 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.769 | 20.769 | 20.769 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076357 | 0.076357 | 0.076357 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21292 | 0.21292 | 0.21292 | 0.0 | 1.01 Other | | 0.05361 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333734 ave 333734 max 333734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333734 Ave neighs/atom = 166.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295720495709, Press = 3.03149626615644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8391.6228 -8391.6228 -8476.865 -8476.865 329.89585 329.89585 23872.753 23872.753 119.98104 119.98104 20000 -8389.3364 -8389.3364 -8476.9112 -8476.9112 338.92355 338.92355 23873.563 23873.563 154.37371 154.37371 Loop time of 20.3417 on 1 procs for 1000 steps with 2000 atoms Performance: 4.247 ns/day, 5.650 hours/ns, 49.160 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.868 | 19.868 | 19.868 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19282 | 0.19282 | 0.19282 | 0.0 | 0.95 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.2462 | 0.2462 | 0.2462 | 0.0 | 1.21 Other | | 0.03416 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334060 ave 334060 max 334060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334060 Ave neighs/atom = 167.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.169392333201, Press = 2.24056685255765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8389.3364 -8389.3364 -8476.9112 -8476.9112 338.92355 338.92355 23873.563 23873.563 154.37371 154.37371 21000 -8387.5224 -8387.5224 -8474.2161 -8474.2161 335.5138 335.5138 23892.977 23892.977 -945.77084 -945.77084 Loop time of 20.2491 on 1 procs for 1000 steps with 2000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.385 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.958 | 19.958 | 19.958 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057887 | 0.057887 | 0.057887 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18226 | 0.18226 | 0.18226 | 0.0 | 0.90 Other | | 0.05134 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334002 ave 334002 max 334002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334002 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.052172956144, Press = 4.36459117338921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8387.5224 -8387.5224 -8474.2161 -8474.2161 335.5138 335.5138 23892.977 23892.977 -945.77084 -945.77084 22000 -8388.78 -8388.78 -8474.6915 -8474.6915 332.48643 332.48643 23920.767 23920.767 -2837.7897 -2837.7897 Loop time of 19.3916 on 1 procs for 1000 steps with 2000 atoms Performance: 4.456 ns/day, 5.387 hours/ns, 51.569 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.984 | 18.984 | 18.984 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26547 | 0.26547 | 0.26547 | 0.0 | 1.37 Other | | 0.03363 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333658 ave 333658 max 333658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333658 Ave neighs/atom = 166.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.033546096822, Press = 1.39312012234574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8388.78 -8388.78 -8474.6915 -8474.6915 332.48643 332.48643 23920.767 23920.767 -2837.7897 -2837.7897 23000 -8390.1788 -8390.1788 -8477.1469 -8477.1469 336.57537 336.57537 23898.757 23898.757 -2256.9903 -2256.9903 Loop time of 19.2773 on 1 procs for 1000 steps with 2000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.874 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38497 | 0.38497 | 0.38497 | 0.0 | 2.00 Other | | 0.03364 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333662 ave 333662 max 333662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333662 Ave neighs/atom = 166.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.074089830753, Press = 1.19403956356665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8390.1788 -8390.1788 -8477.1469 -8477.1469 336.57537 336.57537 23898.757 23898.757 -2256.9903 -2256.9903 24000 -8388.1811 -8388.1811 -8475.6192 -8475.6192 338.39443 338.39443 23877.034 23877.034 -252.40685 -252.40685 Loop time of 18.4227 on 1 procs for 1000 steps with 2000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.281 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.96 | 17.96 | 17.96 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11691 | 0.11691 | 0.11691 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31246 | 0.31246 | 0.31246 | 0.0 | 1.70 Other | | 0.03363 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333820 ave 333820 max 333820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333820 Ave neighs/atom = 166.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.035328382005, Press = -2.46384637836646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8388.1811 -8388.1811 -8475.6192 -8475.6192 338.39443 338.39443 23877.034 23877.034 -252.40685 -252.40685 25000 -8394.9124 -8394.9124 -8477.4155 -8477.4155 319.2956 319.2956 23842.031 23842.031 2379.874 2379.874 Loop time of 19.5988 on 1 procs for 1000 steps with 2000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.024 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.105 | 19.105 | 19.105 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097896 | 0.097896 | 0.097896 | 0.0 | 0.50 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36149 | 0.36149 | 0.36149 | 0.0 | 1.84 Other | | 0.03426 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333714 ave 333714 max 333714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333714 Ave neighs/atom = 166.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97424100513, Press = -2.8201599157935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8394.9124 -8394.9124 -8477.4155 -8477.4155 319.2956 319.2956 23842.031 23842.031 2379.874 2379.874 26000 -8388.8179 -8388.8179 -8476.9087 -8476.9087 340.92054 340.92054 23847.789 23847.789 2051.411 2051.411 Loop time of 17.2375 on 1 procs for 1000 steps with 2000 atoms Performance: 5.012 ns/day, 4.788 hours/ns, 58.013 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.811 | 16.811 | 16.811 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060564 | 0.060564 | 0.060564 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.332 | 0.332 | 0.332 | 0.0 | 1.93 Other | | 0.03398 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333896 ave 333896 max 333896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333896 Ave neighs/atom = 166.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871296656073, Press = -1.77480474585226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8388.8179 -8388.8179 -8476.9087 -8476.9087 340.92054 340.92054 23847.789 23847.789 2051.411 2051.411 27000 -8390.1033 -8390.1033 -8477.2793 -8477.2793 337.38008 337.38008 23882.344 23882.344 -588.64357 -588.64357 Loop time of 16.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 5.268 ns/day, 4.556 hours/ns, 60.968 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.158 | 16.158 | 16.158 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056146 | 0.056146 | 0.056146 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17424 | 0.17424 | 0.17424 | 0.0 | 1.06 Other | | 0.01379 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333910 ave 333910 max 333910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333910 Ave neighs/atom = 166.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836339478243, Press = -0.14997690991453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8390.1033 -8390.1033 -8477.2793 -8477.2793 337.38008 337.38008 23882.344 23882.344 -588.64357 -588.64357 28000 -8387.6309 -8387.6309 -8477.0445 -8477.0445 346.04006 346.04006 23879.123 23879.123 -559.01032 -559.01032 Loop time of 17.0251 on 1 procs for 1000 steps with 2000 atoms Performance: 5.075 ns/day, 4.729 hours/ns, 58.737 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.735 | 16.735 | 16.735 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065777 | 0.065777 | 0.065777 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21061 | 0.21061 | 0.21061 | 0.0 | 1.24 Other | | 0.01325 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333898 ave 333898 max 333898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333898 Ave neighs/atom = 166.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882379591657, Press = 1.73784195652338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8387.6309 -8387.6309 -8477.0445 -8477.0445 346.04006 346.04006 23879.123 23879.123 -559.01032 -559.01032 29000 -8390.9104 -8390.9104 -8475.8872 -8475.8872 328.8691 328.8691 23866.386 23866.386 856.36434 856.36434 Loop time of 16.8005 on 1 procs for 1000 steps with 2000 atoms Performance: 5.143 ns/day, 4.667 hours/ns, 59.522 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076342 | 0.076342 | 0.076342 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26253 | 0.26253 | 0.26253 | 0.0 | 1.56 Other | | 0.01408 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333790 ave 333790 max 333790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333790 Ave neighs/atom = 166.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923595813153, Press = 3.66593615116314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8390.9104 -8390.9104 -8475.8872 -8475.8872 328.8691 328.8691 23866.386 23866.386 856.36434 856.36434 30000 -8389.2009 -8389.2009 -8474.7572 -8474.7572 331.11168 331.11168 23892.239 23892.239 -754.50776 -754.50776 Loop time of 17.1984 on 1 procs for 1000 steps with 2000 atoms Performance: 5.024 ns/day, 4.777 hours/ns, 58.145 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.8 | 16.8 | 16.8 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13852 | 0.13852 | 0.13852 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24579 | 0.24579 | 0.24579 | 0.0 | 1.43 Other | | 0.01412 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333784 ave 333784 max 333784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333784 Ave neighs/atom = 166.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.997217233337, Press = 4.13820128281274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8389.2009 -8389.2009 -8474.7572 -8474.7572 331.11168 331.11168 23892.239 23892.239 -754.50776 -754.50776 31000 -8387.7301 -8387.7301 -8472.783 -8472.783 329.16342 329.16342 23900.911 23900.911 -1615.2164 -1615.2164 Loop time of 16.4045 on 1 procs for 1000 steps with 2000 atoms Performance: 5.267 ns/day, 4.557 hours/ns, 60.959 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.112 | 16.112 | 16.112 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096082 | 0.096082 | 0.096082 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18193 | 0.18193 | 0.18193 | 0.0 | 1.11 Other | | 0.01396 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948277737711, Press = 1.88152421619868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8387.7301 -8387.7301 -8472.783 -8472.783 329.16342 329.16342 23900.911 23900.911 -1615.2164 -1615.2164 32000 -8391.2091 -8391.2091 -8475.5513 -8475.5513 326.41285 326.41285 23892.375 23892.375 -1370.444 -1370.444 Loop time of 15.6692 on 1 procs for 1000 steps with 2000 atoms Performance: 5.514 ns/day, 4.353 hours/ns, 63.820 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.247 | 15.247 | 15.247 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13664 | 0.13664 | 0.13664 | 0.0 | 0.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23203 | 0.23203 | 0.23203 | 0.0 | 1.48 Other | | 0.05345 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333420 ave 333420 max 333420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333420 Ave neighs/atom = 166.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.983039318812, Press = 1.00712725105607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8391.2091 -8391.2091 -8475.5513 -8475.5513 326.41285 326.41285 23892.375 23892.375 -1370.444 -1370.444 33000 -8388.041 -8388.041 -8473.607 -8473.607 331.14923 331.14923 23900.496 23900.496 -1679.1028 -1679.1028 Loop time of 15.7772 on 1 procs for 1000 steps with 2000 atoms Performance: 5.476 ns/day, 4.383 hours/ns, 63.383 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.283 | 15.283 | 15.283 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.99 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32295 | 0.32295 | 0.32295 | 0.0 | 2.05 Other | | 0.01393 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333752 ave 333752 max 333752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333752 Ave neighs/atom = 166.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948651765191, Press = -0.631308435509972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8388.041 -8388.041 -8473.607 -8473.607 331.14923 331.14923 23900.496 23900.496 -1679.1028 -1679.1028 34000 -8392.2105 -8392.2105 -8477.4197 -8477.4197 329.76857 329.76857 23892.163 23892.163 -1382.9689 -1382.9689 Loop time of 15.1995 on 1 procs for 1000 steps with 2000 atoms Performance: 5.684 ns/day, 4.222 hours/ns, 65.791 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.753 | 14.753 | 14.753 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081158 | 0.081158 | 0.081158 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33208 | 0.33208 | 0.33208 | 0.0 | 2.18 Other | | 0.03372 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333406 ave 333406 max 333406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333406 Ave neighs/atom = 166.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898500323017, Press = -1.17040855044729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8392.2105 -8392.2105 -8477.4197 -8477.4197 329.76857 329.76857 23892.163 23892.163 -1382.9689 -1382.9689 35000 -8390.8074 -8390.8074 -8474.9128 -8474.9128 325.49661 325.49661 23873.701 23873.701 139.29174 139.29174 Loop time of 15.3491 on 1 procs for 1000 steps with 2000 atoms Performance: 5.629 ns/day, 4.264 hours/ns, 65.150 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.967 | 14.967 | 14.967 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096394 | 0.096394 | 0.096394 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27217 | 0.27217 | 0.27217 | 0.0 | 1.77 Other | | 0.01379 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333820 ave 333820 max 333820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333820 Ave neighs/atom = 166.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891705804223, Press = -4.35570292293734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8390.8074 -8390.8074 -8474.9128 -8474.9128 325.49661 325.49661 23873.701 23873.701 139.29174 139.29174 36000 -8389.8239 -8389.8239 -8475.8965 -8475.8965 333.10981 333.10981 23861.713 23861.713 1279.3326 1279.3326 Loop time of 15.1583 on 1 procs for 1000 steps with 2000 atoms Performance: 5.700 ns/day, 4.211 hours/ns, 65.971 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.786 | 14.786 | 14.786 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076445 | 0.076445 | 0.076445 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24142 | 0.24142 | 0.24142 | 0.0 | 1.59 Other | | 0.05456 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333730 ave 333730 max 333730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333730 Ave neighs/atom = 166.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782240815168, Press = -2.52440767832704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8389.8239 -8389.8239 -8475.8965 -8475.8965 333.10981 333.10981 23861.713 23861.713 1279.3326 1279.3326 37000 -8392.1871 -8392.1871 -8476.9192 -8476.9192 327.92168 327.92168 23849.794 23849.794 2281.3045 2281.3045 Loop time of 14.4105 on 1 procs for 1000 steps with 2000 atoms Performance: 5.996 ns/day, 4.003 hours/ns, 69.394 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07686 | 0.07686 | 0.07686 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19077 | 0.19077 | 0.19077 | 0.0 | 1.32 Other | | 0.03392 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333808 ave 333808 max 333808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333808 Ave neighs/atom = 166.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786055841077, Press = -0.886703410940416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8392.1871 -8392.1871 -8476.9192 -8476.9192 327.92168 327.92168 23849.794 23849.794 2281.3045 2281.3045 38000 -8388.9235 -8388.9235 -8476.3255 -8476.3255 338.2547 338.2547 23878.497 23878.497 83.920037 83.920037 Loop time of 14.611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.442 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.288 | 14.288 | 14.288 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23251 | 0.23251 | 0.23251 | 0.0 | 1.59 Other | | 0.05353 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334172 ave 334172 max 334172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334172 Ave neighs/atom = 167.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.766491805831, Press = 0.285048509235371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8388.9235 -8388.9235 -8476.3255 -8476.3255 338.2547 338.2547 23878.497 23878.497 83.920037 83.920037 39000 -8390.6798 -8390.6798 -8478.4857 -8478.4857 339.81787 339.81787 23872.999 23872.999 273.32173 273.32173 Loop time of 15.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.546 ns/day, 4.328 hours/ns, 64.188 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.197 | 15.197 | 15.197 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076208 | 0.076208 | 0.076208 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27213 | 0.27213 | 0.27213 | 0.0 | 1.75 Other | | 0.0335 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333822 ave 333822 max 333822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333822 Ave neighs/atom = 166.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819571100921, Press = 0.662421959864931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8390.6798 -8390.6798 -8478.4857 -8478.4857 339.81787 339.81787 23872.999 23872.999 273.32173 273.32173 40000 -8386.8351 -8386.8351 -8475.6958 -8475.6958 343.90005 343.90005 23846.134 23846.134 2703.889 2703.889 Loop time of 13.7205 on 1 procs for 1000 steps with 2000 atoms Performance: 6.297 ns/day, 3.811 hours/ns, 72.884 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.357 | 13.357 | 13.357 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057162 | 0.057162 | 0.057162 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29283 | 0.29283 | 0.29283 | 0.0 | 2.13 Other | | 0.01382 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334034 ave 334034 max 334034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334034 Ave neighs/atom = 167.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876415719345, Press = 1.01828987793025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8386.8351 -8386.8351 -8475.6958 -8475.6958 343.90005 343.90005 23846.134 23846.134 2703.889 2703.889 41000 -8391.9919 -8391.9919 -8476.2499 -8476.2499 326.08723 326.08723 23822.78 23822.78 4402.2205 4402.2205 Loop time of 14.1467 on 1 procs for 1000 steps with 2000 atoms Performance: 6.107 ns/day, 3.930 hours/ns, 70.688 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21307 | 0.21307 | 0.21307 | 0.0 | 1.51 Other | | 0.0338 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334002 ave 334002 max 334002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334002 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867044755246, Press = 2.25946336231869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8391.9919 -8391.9919 -8476.2499 -8476.2499 326.08723 326.08723 23822.78 23822.78 4402.2205 4402.2205 42000 -8389.2409 -8389.2409 -8474.3821 -8474.3821 329.50522 329.50522 23846.451 23846.451 2759.0982 2759.0982 Loop time of 14.0405 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.222 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.615 | 13.615 | 13.615 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.27266 | 0.27266 | 0.27266 | 0.0 | 1.94 Other | | 0.03433 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334216 ave 334216 max 334216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334216 Ave neighs/atom = 167.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814582450881, Press = 2.23962594426313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8389.2409 -8389.2409 -8474.3821 -8474.3821 329.50522 329.50522 23846.451 23846.451 2759.0982 2759.0982 43000 -8391.737 -8391.737 -8475.5339 -8475.5339 324.30271 324.30271 23842.668 23842.668 2926.1658 2926.1658 Loop time of 15.0014 on 1 procs for 1000 steps with 2000 atoms Performance: 5.759 ns/day, 4.167 hours/ns, 66.661 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.573 | 14.573 | 14.573 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2959 | 0.2959 | 0.2959 | 0.0 | 1.97 Other | | 0.01427 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333820 ave 333820 max 333820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333820 Ave neighs/atom = 166.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798629127067, Press = 1.49236337370565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8391.737 -8391.737 -8475.5339 -8475.5339 324.30271 324.30271 23842.668 23842.668 2926.1658 2926.1658 44000 -8387.8879 -8387.8879 -8475.435 -8475.435 338.81598 338.81598 23868.954 23868.954 826.33785 826.33785 Loop time of 13.1908 on 1 procs for 1000 steps with 2000 atoms Performance: 6.550 ns/day, 3.664 hours/ns, 75.810 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.962 | 12.962 | 12.962 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058138 | 0.058138 | 0.058138 | 0.0 | 0.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 1.03 Other | | 0.03439 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334042 ave 334042 max 334042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334042 Ave neighs/atom = 167.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802775486273, Press = 1.40030888489074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8387.8879 -8387.8879 -8475.435 -8475.435 338.81598 338.81598 23868.954 23868.954 826.33785 826.33785 45000 -8392.1857 -8392.1857 -8477.5977 -8477.5977 330.55333 330.55333 23889.841 23889.841 -1572.405 -1572.405 Loop time of 14.8748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.808 ns/day, 4.132 hours/ns, 67.228 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059998 | 0.059998 | 0.059998 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30772 | 0.30772 | 0.30772 | 0.0 | 2.07 Other | | 0.03496 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333818 ave 333818 max 333818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333818 Ave neighs/atom = 166.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819159694973, Press = 0.49737492071817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8392.1857 -8392.1857 -8477.5977 -8477.5977 330.55333 330.55333 23889.841 23889.841 -1572.405 -1572.405 46000 -8388.0844 -8388.0844 -8473.7998 -8473.7998 331.72751 331.72751 23908.021 23908.021 -1764.2569 -1764.2569 Loop time of 16.9167 on 1 procs for 1000 steps with 2000 atoms Performance: 5.107 ns/day, 4.699 hours/ns, 59.113 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.566 | 16.566 | 16.566 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19527 | 0.19527 | 0.19527 | 0.0 | 1.15 Other | | 0.04511 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333884 ave 333884 max 333884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333884 Ave neighs/atom = 166.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804677125672, Press = 0.626903602359033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8388.0844 -8388.0844 -8473.7998 -8473.7998 331.72751 331.72751 23908.021 23908.021 -1764.2569 -1764.2569 47000 -8393.9345 -8393.9345 -8477.574 -8477.574 323.69379 323.69379 23906.947 23906.947 -2594.0698 -2594.0698 Loop time of 17.3372 on 1 procs for 1000 steps with 2000 atoms Performance: 4.984 ns/day, 4.816 hours/ns, 57.680 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.046 | 17.046 | 17.046 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079234 | 0.079234 | 0.079234 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19738 | 0.19738 | 0.19738 | 0.0 | 1.14 Other | | 0.01499 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333576 ave 333576 max 333576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333576 Ave neighs/atom = 166.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.779692234765, Press = -0.177658609323514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8393.9345 -8393.9345 -8477.574 -8477.574 323.69379 323.69379 23906.947 23906.947 -2594.0698 -2594.0698 48000 -8389.4383 -8389.4383 -8476.0969 -8476.0969 335.37764 335.37764 23900.609 23900.609 -1340.8253 -1340.8253 Loop time of 17.1385 on 1 procs for 1000 steps with 2000 atoms Performance: 5.041 ns/day, 4.761 hours/ns, 58.348 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.836 | 16.836 | 16.836 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.78 Other | | 0.03446 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333940 ave 333940 max 333940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333940 Ave neighs/atom = 166.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740119597982, Press = -0.1891783543581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8389.4383 -8389.4383 -8476.0969 -8476.0969 335.37764 335.37764 23900.609 23900.609 -1340.8253 -1340.8253 49000 -8397.4821 -8397.4821 -8479.1042 -8479.1042 315.88606 315.88606 23898.5 23898.5 -2197.0583 -2197.0583 Loop time of 17.0006 on 1 procs for 1000 steps with 2000 atoms Performance: 5.082 ns/day, 4.722 hours/ns, 58.821 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.528 | 16.528 | 16.528 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13879 | 0.13879 | 0.13879 | 0.0 | 0.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29791 | 0.29791 | 0.29791 | 0.0 | 1.75 Other | | 0.03553 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333794 ave 333794 max 333794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333794 Ave neighs/atom = 166.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.706965686551, Press = 0.275898624286975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8397.4821 -8397.4821 -8479.1042 -8479.1042 315.88606 315.88606 23898.5 23898.5 -2197.0583 -2197.0583 50000 -8388.7284 -8388.7284 -8474.931 -8474.931 333.61288 333.61288 23943.488 23943.488 -4947.7828 -4947.7828 Loop time of 16.7067 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.641 hours/ns, 59.856 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.423 | 16.423 | 16.423 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077995 | 0.077995 | 0.077995 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19131 | 0.19131 | 0.19131 | 0.0 | 1.15 Other | | 0.01437 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333992 ave 333992 max 333992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333992 Ave neighs/atom = 166.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.63694100958, Press = -0.934745687217692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8388.7284 -8388.7284 -8474.931 -8474.931 333.61288 333.61288 23943.488 23943.488 -4947.7828 -4947.7828 51000 -8391.3405 -8391.3405 -8475.5822 -8475.5822 326.02378 326.02378 23890.156 23890.156 -874.64817 -874.64817 Loop time of 17.0693 on 1 procs for 1000 steps with 2000 atoms Performance: 5.062 ns/day, 4.741 hours/ns, 58.585 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.59 | 16.59 | 16.59 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13842 | 0.13842 | 0.13842 | 0.0 | 0.81 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26559 | 0.26559 | 0.26559 | 0.0 | 1.56 Other | | 0.07515 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333618 ave 333618 max 333618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333618 Ave neighs/atom = 166.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.637914590563, Press = -0.208154950092213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8391.3405 -8391.3405 -8475.5822 -8475.5822 326.02378 326.02378 23890.156 23890.156 -874.64817 -874.64817 52000 -8386.1791 -8386.1791 -8474.2506 -8474.2506 340.84591 340.84591 23893.633 23893.633 -986.19746 -986.19746 Loop time of 15.8649 on 1 procs for 1000 steps with 2000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.032 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.478 | 15.478 | 15.478 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099676 | 0.099676 | 0.099676 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27278 | 0.27278 | 0.27278 | 0.0 | 1.72 Other | | 0.0146 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.664123381828, Press = -0.28604899308603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8386.1791 -8386.1791 -8474.2506 -8474.2506 340.84591 340.84591 23893.633 23893.633 -986.19746 -986.19746 53000 -8391.0868 -8391.0868 -8477.4068 -8477.4068 334.06715 334.06715 23874.773 23874.773 -21.443155 -21.443155 Loop time of 17.0772 on 1 procs for 1000 steps with 2000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.558 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.676 | 16.676 | 16.676 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26692 | 0.26692 | 0.26692 | 0.0 | 1.56 Other | | 0.01523 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333480 ave 333480 max 333480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333480 Ave neighs/atom = 166.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712441412794, Press = -0.753249977092222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8391.0868 -8391.0868 -8477.4068 -8477.4068 334.06715 334.06715 23874.773 23874.773 -21.443155 -21.443155 54000 -8386.9337 -8386.9337 -8474.8754 -8474.8754 340.34356 340.34356 23865.853 23865.853 1442.1257 1442.1257 Loop time of 16.7553 on 1 procs for 1000 steps with 2000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.683 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080323 | 0.080323 | 0.080323 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19639 | 0.19639 | 0.19639 | 0.0 | 1.17 Other | | 0.05475 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334024 ave 334024 max 334024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334024 Ave neighs/atom = 167.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774788051811, Press = 0.0504965913933449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8386.9337 -8386.9337 -8474.8754 -8474.8754 340.34356 340.34356 23865.853 23865.853 1442.1257 1442.1257 55000 -8389.103 -8389.103 -8475.4191 -8475.4191 334.05212 334.05212 23859.263 23859.263 1757.9911 1757.9911 Loop time of 16.5112 on 1 procs for 1000 steps with 2000 atoms Performance: 5.233 ns/day, 4.586 hours/ns, 60.565 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.095 | 16.095 | 16.095 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15827 | 0.15827 | 0.15827 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22299 | 0.22299 | 0.22299 | 0.0 | 1.35 Other | | 0.03458 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333826 ave 333826 max 333826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333826 Ave neighs/atom = 166.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764715084081, Press = 1.01614603249975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8389.103 -8389.103 -8475.4191 -8475.4191 334.05212 334.05212 23859.263 23859.263 1757.9911 1757.9911 56000 -8394.4795 -8394.4795 -8477.5977 -8477.5977 321.67579 321.67579 23830.15 23830.15 3221.0769 3221.0769 Loop time of 15.8832 on 1 procs for 1000 steps with 2000 atoms Performance: 5.440 ns/day, 4.412 hours/ns, 62.960 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.55 | 15.55 | 15.55 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.74 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.20042 | 0.20042 | 0.20042 | 0.0 | 1.26 Other | | 0.01461 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333930 ave 333930 max 333930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333930 Ave neighs/atom = 166.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.749112125276, Press = 2.00216286138441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8394.4795 -8394.4795 -8477.5977 -8477.5977 321.67579 321.67579 23830.15 23830.15 3221.0769 3221.0769 57000 -8388.8906 -8388.8906 -8475.8927 -8475.8927 336.70696 336.70696 23863.725 23863.725 1667.8405 1667.8405 Loop time of 15.4074 on 1 procs for 1000 steps with 2000 atoms Performance: 5.608 ns/day, 4.280 hours/ns, 64.904 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14036 | 0.14036 | 0.14036 | 0.0 | 0.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25557 | 0.25557 | 0.25557 | 0.0 | 1.66 Other | | 0.05345 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334142 ave 334142 max 334142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334142 Ave neighs/atom = 167.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74781194732, Press = 1.79751933864581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8388.8906 -8388.8906 -8475.8927 -8475.8927 336.70696 336.70696 23863.725 23863.725 1667.8405 1667.8405 58000 -8392.3964 -8392.3964 -8476.526 -8476.526 325.59033 325.59033 23862.103 23862.103 1126.774 1126.774 Loop time of 15.4209 on 1 procs for 1000 steps with 2000 atoms Performance: 5.603 ns/day, 4.284 hours/ns, 64.847 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.14 | 15.14 | 15.14 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059004 | 0.059004 | 0.059004 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 1.22 Other | | 0.03446 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334028 ave 334028 max 334028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334028 Ave neighs/atom = 167.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72935060878, Press = 1.17342666757623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8392.3964 -8392.3964 -8476.526 -8476.526 325.59033 325.59033 23862.103 23862.103 1126.774 1126.774 59000 -8393.0376 -8393.0376 -8476.7821 -8476.7821 324.09994 324.09994 23877.586 23877.586 41.547944 41.547944 Loop time of 15.069 on 1 procs for 1000 steps with 2000 atoms Performance: 5.734 ns/day, 4.186 hours/ns, 66.362 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.721 | 14.721 | 14.721 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27404 | 0.27404 | 0.27404 | 0.0 | 1.82 Other | | 0.03438 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333874 ave 333874 max 333874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333874 Ave neighs/atom = 166.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73411338164, Press = 0.849779897127032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8393.0376 -8393.0376 -8476.7821 -8476.7821 324.09994 324.09994 23877.586 23877.586 41.547944 41.547944 60000 -8389.5317 -8389.5317 -8475.0522 -8475.0522 330.97325 330.97325 23901.617 23901.617 -1882.0377 -1882.0377 Loop time of 14.8203 on 1 procs for 1000 steps with 2000 atoms Performance: 5.830 ns/day, 4.117 hours/ns, 67.475 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.493 | 14.493 | 14.493 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078734 | 0.078734 | 0.078734 | 0.0 | 0.53 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21377 | 0.21377 | 0.21377 | 0.0 | 1.44 Other | | 0.03448 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333930 ave 333930 max 333930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333930 Ave neighs/atom = 166.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.684872099933, Press = 0.234692900917813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8389.5317 -8389.5317 -8475.0522 -8475.0522 330.97325 330.97325 23901.617 23901.617 -1882.0377 -1882.0377 61000 -8394.9382 -8394.9382 -8477.8754 -8477.8754 320.97568 320.97568 23889.778 23889.778 -1792.7406 -1792.7406 Loop time of 14.234 on 1 procs for 1000 steps with 2000 atoms Performance: 6.070 ns/day, 3.954 hours/ns, 70.254 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19395 | 0.19395 | 0.19395 | 0.0 | 1.36 Other | | 0.03441 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333488 ave 333488 max 333488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333488 Ave neighs/atom = 166.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.653482363466, Press = 0.0729373135337601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8394.9382 -8394.9382 -8477.8754 -8477.8754 320.97568 320.97568 23889.778 23889.778 -1792.7406 -1792.7406 62000 -8391.3451 -8391.3451 -8476.795 -8476.795 330.69995 330.69995 23906.762 23906.762 -2579.1034 -2579.1034 Loop time of 13.4011 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.723 hours/ns, 74.621 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05837 | 0.05837 | 0.05837 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21392 | 0.21392 | 0.21392 | 0.0 | 1.60 Other | | 0.01726 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333884 ave 333884 max 333884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333884 Ave neighs/atom = 166.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.656213932195, Press = -1.06720121677175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8391.3451 -8391.3451 -8476.795 -8476.795 330.69995 330.69995 23906.762 23906.762 -2579.1034 -2579.1034 63000 -8390.5228 -8390.5228 -8476.4512 -8476.4512 332.55177 332.55177 23907.126 23907.126 -2762.9791 -2762.9791 Loop time of 14.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 5.977 ns/day, 4.015 hours/ns, 69.181 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.103 | 14.103 | 14.103 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059274 | 0.059274 | 0.059274 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27775 | 0.27775 | 0.27775 | 0.0 | 1.92 Other | | 0.01502 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333680 ave 333680 max 333680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333680 Ave neighs/atom = 166.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697482861035, Press = -0.338664204505822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8390.5228 -8390.5228 -8476.4512 -8476.4512 332.55177 332.55177 23907.126 23907.126 -2762.9791 -2762.9791 64000 -8392.5786 -8392.5786 -8478.9698 -8478.9698 334.34286 334.34286 23883.252 23883.252 -1174.7248 -1174.7248 Loop time of 14.0808 on 1 procs for 1000 steps with 2000 atoms Performance: 6.136 ns/day, 3.911 hours/ns, 71.019 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.805 | 13.805 | 13.805 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058156 | 0.058156 | 0.058156 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 1.44 Other | | 0.01419 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333584 ave 333584 max 333584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333584 Ave neighs/atom = 166.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.731828358259, Press = -0.736989163832449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8392.5786 -8392.5786 -8478.9698 -8478.9698 334.34286 334.34286 23883.252 23883.252 -1174.7248 -1174.7248 65000 -8386.9629 -8386.9629 -8476.9017 -8476.9017 348.07257 348.07257 23871.774 23871.774 273.69595 273.69595 Loop time of 14.9771 on 1 procs for 1000 steps with 2000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.768 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.666 | 14.666 | 14.666 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08049 | 0.08049 | 0.08049 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19543 | 0.19543 | 0.19543 | 0.0 | 1.30 Other | | 0.03532 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333934 ave 333934 max 333934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333934 Ave neighs/atom = 166.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756706893383, Press = -0.352838541804182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8386.9629 -8386.9629 -8476.9017 -8476.9017 348.07257 348.07257 23871.774 23871.774 273.69595 273.69595 66000 -8391.9311 -8391.9311 -8476.18 -8476.18 326.05191 326.05191 23850.881 23850.881 1767.0078 1767.0078 Loop time of 14.3777 on 1 procs for 1000 steps with 2000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.552 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.047 | 14.047 | 14.047 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062148 | 0.062148 | 0.062148 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23463 | 0.23463 | 0.23463 | 0.0 | 1.63 Other | | 0.03351 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333926 ave 333926 max 333926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333926 Ave neighs/atom = 166.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802181803578, Press = -0.0765373522804234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8391.9311 -8391.9311 -8476.18 -8476.18 326.05191 326.05191 23850.881 23850.881 1767.0078 1767.0078 67000 -8389.2786 -8389.2786 -8474.8852 -8474.8852 331.30637 331.30637 23861.424 23861.424 1913.6211 1913.6211 Loop time of 13.7238 on 1 procs for 1000 steps with 2000 atoms Performance: 6.296 ns/day, 3.812 hours/ns, 72.866 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.478 | 13.478 | 13.478 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062876 | 0.062876 | 0.062876 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16822 | 0.16822 | 0.16822 | 0.0 | 1.23 Other | | 0.01421 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333822 ave 333822 max 333822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333822 Ave neighs/atom = 166.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809513281408, Press = 0.248867734464583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8389.2786 -8389.2786 -8474.8852 -8474.8852 331.30637 331.30637 23861.424 23861.424 1913.6211 1913.6211 68000 -8390.6101 -8390.6101 -8476.8625 -8476.8625 333.80583 333.80583 23853.841 23853.841 1716.8422 1716.8422 Loop time of 13.6606 on 1 procs for 1000 steps with 2000 atoms Performance: 6.325 ns/day, 3.795 hours/ns, 73.203 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.315 | 13.315 | 13.315 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18522 | 0.18522 | 0.18522 | 0.0 | 1.36 Other | | 0.05377 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334022 ave 334022 max 334022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334022 Ave neighs/atom = 167.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.757744648483, Press = 0.378118540544865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8390.6101 -8390.6101 -8476.8625 -8476.8625 333.80583 333.80583 23853.841 23853.841 1716.8422 1716.8422 69000 -8389.8988 -8389.8988 -8476.3449 -8476.3449 334.55532 334.55532 23862.037 23862.037 1564.1677 1564.1677 Loop time of 13.4868 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.746 hours/ns, 74.147 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.016 | 13.016 | 13.016 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.84 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32248 | 0.32248 | 0.32248 | 0.0 | 2.39 Other | | 0.03482 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334024 ave 334024 max 334024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334024 Ave neighs/atom = 167.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.773790359237, Press = 1.5881438264471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8389.8988 -8389.8988 -8476.3449 -8476.3449 334.55532 334.55532 23862.037 23862.037 1564.1677 1564.1677 70000 -8392.0294 -8392.0294 -8476.6996 -8476.6996 327.68244 327.68244 23887.352 23887.352 -774.95147 -774.95147 Loop time of 13.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.924 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.2 | 13.2 | 13.2 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15884 | 0.15884 | 0.15884 | 0.0 | 1.17 Other | | 0.03436 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334036 ave 334036 max 334036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334036 Ave neighs/atom = 167.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.737269657612, Press = 0.959357948978441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8392.0294 -8392.0294 -8476.6996 -8476.6996 327.68244 327.68244 23887.352 23887.352 -774.95147 -774.95147 71000 -8390.9668 -8390.9668 -8476.1034 -8476.1034 329.48755 329.48755 23870.229 23870.229 1040.4242 1040.4242 Loop time of 13.574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.671 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038957 | 0.038957 | 0.038957 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21254 | 0.21254 | 0.21254 | 0.0 | 1.57 Other | | 0.06282 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334054 ave 334054 max 334054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334054 Ave neighs/atom = 167.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724736977272, Press = 0.890597242858917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8390.9668 -8390.9668 -8476.1034 -8476.1034 329.48755 329.48755 23870.229 23870.229 1040.4242 1040.4242 72000 -8387.2347 -8387.2347 -8474.501 -8474.501 337.72949 337.72949 23878.601 23878.601 280.3739 280.3739 Loop time of 13.5331 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.893 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.362 | 13.362 | 13.362 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049638 | 0.049638 | 0.049638 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.79 Other | | 0.01428 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333934 ave 333934 max 333934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333934 Ave neighs/atom = 166.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.70812287185, Press = 0.510251332558681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8387.2347 -8387.2347 -8474.501 -8474.501 337.72949 337.72949 23878.601 23878.601 280.3739 280.3739 73000 -8391.3886 -8391.3886 -8475.0355 -8475.0355 323.72241 323.72241 23877.596 23877.596 -11.956759 -11.956759 Loop time of 13.6134 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.457 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.357 | 13.357 | 13.357 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058823 | 0.058823 | 0.058823 | 0.0 | 0.43 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.14093 | 0.14093 | 0.14093 | 0.0 | 1.04 Other | | 0.05671 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333790 ave 333790 max 333790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333790 Ave neighs/atom = 166.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.717095276782, Press = 0.38518730814167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8391.3886 -8391.3886 -8475.0355 -8475.0355 323.72241 323.72241 23877.596 23877.596 -11.956759 -11.956759 74000 -8386.2623 -8386.2623 -8474.4804 -8474.4804 341.4131 341.4131 23916.759 23916.759 -2500.6758 -2500.6758 Loop time of 13.3804 on 1 procs for 1000 steps with 2000 atoms Performance: 6.457 ns/day, 3.717 hours/ns, 74.736 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.147 | 13.147 | 13.147 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058904 | 0.058904 | 0.058904 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15984 | 0.15984 | 0.15984 | 0.0 | 1.19 Other | | 0.01429 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333690 ave 333690 max 333690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333690 Ave neighs/atom = 166.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739850575022, Press = 0.0143640953799117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8386.2623 -8386.2623 -8474.4804 -8474.4804 341.4131 341.4131 23916.759 23916.759 -2500.6758 -2500.6758 75000 -8390.516 -8390.516 -8476.8279 -8476.8279 334.03626 334.03626 23898.065 23898.065 -1735.1518 -1735.1518 Loop time of 12.9569 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.179 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.731 | 12.731 | 12.731 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077739 | 0.077739 | 0.077739 | 0.0 | 0.60 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13322 | 0.13322 | 0.13322 | 0.0 | 1.03 Other | | 0.01446 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333586 ave 333586 max 333586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333586 Ave neighs/atom = 166.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792410339733, Press = -0.428960343469148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8390.516 -8390.516 -8476.8279 -8476.8279 334.03626 334.03626 23898.065 23898.065 -1735.1518 -1735.1518 76000 -8385.7921 -8385.7921 -8474.3423 -8474.3423 342.6982 342.6982 23900.211 23900.211 -974.04362 -974.04362 Loop time of 11.5914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.454 ns/day, 3.220 hours/ns, 86.270 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.348 | 11.348 | 11.348 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038618 | 0.038618 | 0.038618 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18981 | 0.18981 | 0.18981 | 0.0 | 1.64 Other | | 0.01488 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333796 ave 333796 max 333796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333796 Ave neighs/atom = 166.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804439113326, Press = -0.280863911884295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8385.7921 -8385.7921 -8474.3423 -8474.3423 342.6982 342.6982 23900.211 23900.211 -974.04362 -974.04362 77000 -8389.583 -8389.583 -8476.3759 -8476.3759 335.89735 335.89735 23869.31 23869.31 947.18907 947.18907 Loop time of 11.968 on 1 procs for 1000 steps with 2000 atoms Performance: 7.219 ns/day, 3.324 hours/ns, 83.556 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.723 | 11.723 | 11.723 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057668 | 0.057668 | 0.057668 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17369 | 0.17369 | 0.17369 | 0.0 | 1.45 Other | | 0.01395 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333774 ave 333774 max 333774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333774 Ave neighs/atom = 166.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821573596596, Press = 0.142952550562584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8389.583 -8389.583 -8476.3759 -8476.3759 335.89735 335.89735 23869.31 23869.31 947.18907 947.18907 78000 -8392.1174 -8392.1174 -8477.432 -8477.432 330.17632 330.17632 23849.189 23849.189 2216.9499 2216.9499 Loop time of 11.7252 on 1 procs for 1000 steps with 2000 atoms Performance: 7.369 ns/day, 3.257 hours/ns, 85.286 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.459 | 11.459 | 11.459 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19335 | 0.19335 | 0.19335 | 0.0 | 1.65 Other | | 0.03414 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333898 ave 333898 max 333898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333898 Ave neighs/atom = 166.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.839093431451, Press = 0.533658389194545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8392.1174 -8392.1174 -8477.432 -8477.432 330.17632 330.17632 23849.189 23849.189 2216.9499 2216.9499 79000 -8388.3095 -8388.3095 -8473.327 -8473.327 329.02658 329.02658 23842.255 23842.255 3675.6056 3675.6056 Loop time of 11.6611 on 1 procs for 1000 steps with 2000 atoms Performance: 7.409 ns/day, 3.239 hours/ns, 85.755 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.412 | 11.412 | 11.412 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05955 | 0.05955 | 0.05955 | 0.0 | 0.51 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17552 | 0.17552 | 0.17552 | 0.0 | 1.51 Other | | 0.01435 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334244 ave 334244 max 334244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334244 Ave neighs/atom = 167.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853770702171, Press = 1.40273208599781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8388.3095 -8388.3095 -8473.327 -8473.327 329.02658 329.02658 23842.255 23842.255 3675.6056 3675.6056 80000 -8387.4821 -8387.4821 -8475.3431 -8475.3431 340.03137 340.03137 23879.783 23879.783 121.24096 121.24096 Loop time of 12.1221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.127 ns/day, 3.367 hours/ns, 82.494 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.905 | 11.905 | 11.905 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05846 | 0.05846 | 0.05846 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14462 | 0.14462 | 0.14462 | 0.0 | 1.19 Other | | 0.01447 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333860 ave 333860 max 333860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333860 Ave neighs/atom = 166.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867867476304, Press = 1.10727744360212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8387.4821 -8387.4821 -8475.3431 -8475.3431 340.03137 340.03137 23879.783 23879.783 121.24096 121.24096 81000 -8386.751 -8386.751 -8473.2169 -8473.2169 334.632 334.632 23894.445 23894.445 -809.87125 -809.87125 Loop time of 10.3276 on 1 procs for 1000 steps with 2000 atoms Performance: 8.366 ns/day, 2.869 hours/ns, 96.828 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058315 | 0.058315 | 0.058315 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11346 | 0.11346 | 0.11346 | 0.0 | 1.10 Other | | 0.05416 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333918 ave 333918 max 333918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333918 Ave neighs/atom = 166.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.913705507463, Press = 0.587865854137125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8386.751 -8386.751 -8473.2169 -8473.2169 334.632 334.632 23894.445 23894.445 -809.87125 -809.87125 82000 -8388.1172 -8388.1172 -8475.3827 -8475.3827 337.72659 337.72659 23908.073 23908.073 -2159.0744 -2159.0744 Loop time of 11.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.101 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058465 | 0.058465 | 0.058465 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23332 | 0.23332 | 0.23332 | 0.0 | 1.99 Other | | 0.01444 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333640 ave 333640 max 333640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333640 Ave neighs/atom = 166.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932818930818, Press = 0.0751973195389895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8388.1172 -8388.1172 -8475.3827 -8475.3827 337.72659 337.72659 23908.073 23908.073 -2159.0744 -2159.0744 83000 -8390.9569 -8390.9569 -8475.016 -8475.016 325.31741 325.31741 23909.545 23909.545 -2468.6592 -2468.6592 Loop time of 10.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 7.923 ns/day, 3.029 hours/ns, 91.698 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058241 | 0.058241 | 0.058241 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21408 | 0.21408 | 0.21408 | 0.0 | 1.96 Other | | 0.01456 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333740 ave 333740 max 333740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333740 Ave neighs/atom = 166.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94285817768, Press = 0.401630384797968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8390.9569 -8390.9569 -8475.016 -8475.016 325.31741 325.31741 23909.545 23909.545 -2468.6592 -2468.6592 84000 -8386.0176 -8386.0176 -8472.8958 -8472.8958 336.22782 336.22782 23930.7 23930.7 -3913.9019 -3913.9019 Loop time of 10.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 8.552 ns/day, 2.806 hours/ns, 98.984 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8755 | 9.8755 | 9.8755 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05774 | 0.05774 | 0.05774 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13491 | 0.13491 | 0.13491 | 0.0 | 1.34 Other | | 0.03445 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333632 ave 333632 max 333632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333632 Ave neighs/atom = 166.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961105102528, Press = 0.40864816630045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8386.0176 -8386.0176 -8472.8958 -8472.8958 336.22782 336.22782 23930.7 23930.7 -3913.9019 -3913.9019 85000 -8390.8992 -8390.8992 -8476.0034 -8476.0034 329.36205 329.36205 23910.68 23910.68 -2852.8143 -2852.8143 Loop time of 11.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.288 ns/day, 3.293 hours/ns, 84.350 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058126 | 0.058126 | 0.058126 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19422 | 0.19422 | 0.19422 | 0.0 | 1.64 Other | | 0.07422 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333474 ave 333474 max 333474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333474 Ave neighs/atom = 166.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986488775603, Press = -0.549529270859396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8390.8992 -8390.8992 -8476.0034 -8476.0034 329.36205 329.36205 23910.68 23910.68 -2852.8143 -2852.8143 86000 -8389.7098 -8389.7098 -8475.2439 -8475.2439 331.02568 331.02568 23871.359 23871.359 372.62109 372.62109 Loop time of 10.775 on 1 procs for 1000 steps with 2000 atoms Performance: 8.019 ns/day, 2.993 hours/ns, 92.807 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059766 | 0.059766 | 0.059766 | 0.0 | 0.55 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11778 | 0.11778 | 0.11778 | 0.0 | 1.09 Other | | 0.01448 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333800 ave 333800 max 333800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333800 Ave neighs/atom = 166.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23877.2032083993 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0